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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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/ABCC2-be29eb0d/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ABCC2-be29eb0d/inputs/seq.fa: 1 curr_seq: _CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: CUGGAGGACUCCAGGUCUGGCCUGGAGGACUCCAGGUCUGGCCUGGA 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 47 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: 240 n_atoms_counter: 240 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 47.000000 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: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 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: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 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: 1 Temperature: 1.300000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -184.850166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.850166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.850166 (E_RNA) where: Base-Base interactions energy: -1.574 where: short stacking energy: -1.574 Base-Backbone interact. energy: -0.000 local terms energy: -183.275642 where: bonds (distance) C4'-P energy: -45.664 bonds (distance) P-C4' energy: -42.943 flat angles C4'-P-C4' energy: -34.509 flat angles P-C4'-P energy: -39.474 tors. eta vs tors. theta energy: -20.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -281.646946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.646946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.646946 (E_RNA) where: Base-Base interactions energy: -136.394 where: short stacking energy: -120.411 Base-Backbone interact. energy: -0.112 local terms energy: -145.141317 where: bonds (distance) C4'-P energy: -35.249 bonds (distance) P-C4' energy: -34.246 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -27.235 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -268.151944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.151944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.151944 (E_RNA) where: Base-Base interactions energy: -134.970 where: short stacking energy: -125.236 Base-Backbone interact. energy: 1.616 local terms energy: -134.797816 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -35.305 flat angles P-C4'-P energy: -13.223 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -278.494760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.494760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.494760 (E_RNA) where: Base-Base interactions energy: -129.370 where: short stacking energy: -128.486 Base-Backbone interact. energy: -0.048 local terms energy: -149.076105 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -35.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -244.642410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.642410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.642410 (E_RNA) where: Base-Base interactions energy: -111.359 where: short stacking energy: -111.359 Base-Backbone interact. energy: -0.300 local terms energy: -132.982973 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -15.476 tors. eta vs tors. theta energy: -18.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -214.219552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.219552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.219552 (E_RNA) where: Base-Base interactions energy: -99.282 where: short stacking energy: -64.735 Base-Backbone interact. energy: -0.596 local terms energy: -114.341040 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.566 tors. eta vs tors. theta energy: -11.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -211.545373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.545373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.545373 (E_RNA) where: Base-Base interactions energy: -89.234 where: short stacking energy: -82.398 Base-Backbone interact. energy: -0.200 local terms energy: -122.111658 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -12.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -186.832546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.832546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.832546 (E_RNA) where: Base-Base interactions energy: -74.666 where: short stacking energy: -70.498 Base-Backbone interact. energy: -0.011 local terms energy: -112.155530 where: bonds (distance) C4'-P energy: -29.677 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -23.390 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -17.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -183.029486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.029486 (E_RNA) where: Base-Base interactions energy: -3.908 where: short stacking energy: -3.908 Base-Backbone interact. energy: -0.000 local terms energy: -179.121770 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -183.027866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.027866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.027866 (E_RNA) where: Base-Base interactions energy: -3.906 where: short stacking energy: -3.906 Base-Backbone interact. energy: -0.000 local terms energy: -179.121770 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -20.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -182.865668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.865668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.865668 (E_RNA) where: Base-Base interactions energy: -3.904 where: short stacking energy: -3.904 Base-Backbone interact. energy: -0.000 local terms energy: -178.961266 where: bonds (distance) C4'-P energy: -44.811 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -20.575 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -310.061778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.061778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.061778 (E_RNA) where: Base-Base interactions energy: -167.197 where: short stacking energy: -118.637 Base-Backbone interact. energy: -0.072 local terms energy: -142.792166 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -36.162 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -18.252 tors. eta vs tors. theta energy: -27.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -265.171400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.171400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.171400 (E_RNA) where: Base-Base interactions energy: -124.781 where: short stacking energy: -110.023 Base-Backbone interact. energy: 0.013 local terms energy: -140.403326 where: bonds (distance) C4'-P energy: -32.812 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -27.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -268.047244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.047244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.047244 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -115.486 Base-Backbone interact. energy: -0.242 local terms energy: -126.484991 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -27.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -273.208600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.208600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.208600 (E_RNA) where: Base-Base interactions energy: -150.501 where: short stacking energy: -97.903 Base-Backbone interact. energy: 1.743 local terms energy: -124.450324 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -15.569 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: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -293.898219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.898219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.898219 (E_RNA) where: Base-Base interactions energy: -189.858 where: short stacking energy: -102.386 Base-Backbone interact. energy: -0.458 local terms energy: -103.582601 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -24.465 flat angles P-C4'-P energy: -20.250 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: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -311.545273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.545273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.545273 (E_RNA) where: Base-Base interactions energy: -204.543 where: short stacking energy: -88.593 Base-Backbone interact. energy: 0.265 local terms energy: -107.267342 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -9.219 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: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -221.788707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.788707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.788707 (E_RNA) where: Base-Base interactions energy: -106.329 where: short stacking energy: -75.690 Base-Backbone interact. energy: -0.663 local terms energy: -114.796579 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -24.058 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -16.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -218.503494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.503494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.503494 (E_RNA) where: Base-Base interactions energy: -115.014 where: short stacking energy: -66.741 Base-Backbone interact. energy: 2.096 local terms energy: -105.585191 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -7.610 tors. eta vs tors. theta energy: -11.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -165.959841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.959841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.959841 (E_RNA) where: Base-Base interactions energy: -61.167 where: short stacking energy: -65.209 Base-Backbone interact. energy: -0.638 local terms energy: -104.154868 where: bonds (distance) C4'-P energy: -30.875 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -11.945 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -170.741720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.741720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.741720 (E_RNA) where: Base-Base interactions energy: -70.459 where: short stacking energy: -61.918 Base-Backbone interact. energy: -0.371 local terms energy: -99.911973 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -25.236 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -22.660 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: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -345.205680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.205680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.205680 (E_RNA) where: Base-Base interactions energy: -193.678 where: short stacking energy: -136.516 Base-Backbone interact. energy: -0.039 local terms energy: -151.488745 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -32.168 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -347.586906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.586906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.586906 (E_RNA) where: Base-Base interactions energy: -199.473 where: short stacking energy: -112.588 Base-Backbone interact. energy: -1.660 local terms energy: -146.454398 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -27.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -363.365181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.365181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.365181 (E_RNA) where: Base-Base interactions energy: -219.423 where: short stacking energy: -131.807 Base-Backbone interact. energy: -0.986 local terms energy: -142.956917 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -36.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -262.057410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.057410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.057410 (E_RNA) where: Base-Base interactions energy: -131.294 where: short stacking energy: -117.391 Base-Backbone interact. energy: -0.078 local terms energy: -130.685731 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -11.858 tors. eta vs tors. theta energy: -30.419 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: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -375.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.948319 (E_RNA) where: Base-Base interactions energy: -246.644 where: short stacking energy: -107.680 Base-Backbone interact. energy: 0.597 local terms energy: -129.900697 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -21.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -310.137517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.137517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.137517 (E_RNA) where: Base-Base interactions energy: -186.058 where: short stacking energy: -98.852 Base-Backbone interact. energy: 4.109 local terms energy: -128.189147 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -13.049 tors. eta vs tors. theta energy: -21.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -262.775174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.775174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.775174 (E_RNA) where: Base-Base interactions energy: -158.945 where: short stacking energy: -90.543 Base-Backbone interact. energy: -0.193 local terms energy: -103.636420 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -18.484 flat angles P-C4'-P energy: -15.366 tors. eta vs tors. theta energy: -14.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -183.319388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.319388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.319388 (E_RNA) where: Base-Base interactions energy: -72.118 where: short stacking energy: -70.277 Base-Backbone interact. energy: -0.264 local terms energy: -110.937583 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -12.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -158.117612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.117612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.117612 (E_RNA) where: Base-Base interactions energy: -64.706 where: short stacking energy: -55.260 Base-Backbone interact. energy: 0.150 local terms energy: -93.561764 where: bonds (distance) C4'-P energy: -15.614 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -21.125 flat angles P-C4'-P energy: -20.654 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: 10, replica: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -156.340631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.340631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.340631 (E_RNA) where: Base-Base interactions energy: -52.130 where: short stacking energy: -46.703 Base-Backbone interact. energy: 0.329 local terms energy: -104.539737 where: bonds (distance) C4'-P energy: -26.185 bonds (distance) P-C4' energy: -35.470 flat angles C4'-P-C4' energy: -23.729 flat angles P-C4'-P energy: -20.490 tors. eta vs tors. theta energy: 1.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -336.142570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.142570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.142570 (E_RNA) where: Base-Base interactions energy: -186.278 where: short stacking energy: -121.786 Base-Backbone interact. energy: 1.600 local terms energy: -151.464316 where: bonds (distance) C4'-P energy: -32.614 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -35.348 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -28.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -407.595088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.595088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.595088 (E_RNA) where: Base-Base interactions energy: -260.337 where: short stacking energy: -113.566 Base-Backbone interact. energy: 0.550 local terms energy: -147.808418 where: bonds (distance) C4'-P energy: -33.867 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -21.091 tors. eta vs tors. theta energy: -29.541 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: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -355.141695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.141695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.141695 (E_RNA) where: Base-Base interactions energy: -226.227 where: short stacking energy: -108.959 Base-Backbone interact. energy: 0.213 local terms energy: -129.126849 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -26.427 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: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -351.860341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.860341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.860341 (E_RNA) where: Base-Base interactions energy: -223.225 where: short stacking energy: -102.953 Base-Backbone interact. energy: -1.140 local terms energy: -127.495561 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -25.537 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -23.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -261.387463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.387463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.387463 (E_RNA) where: Base-Base interactions energy: -143.879 where: short stacking energy: -89.326 Base-Backbone interact. energy: -0.786 local terms energy: -116.722818 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -12.934 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: 5 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -309.582871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.582871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.582871 (E_RNA) where: Base-Base interactions energy: -185.457 where: short stacking energy: -101.015 Base-Backbone interact. energy: -0.218 local terms energy: -123.907877 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -32.825 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -16.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -309.527805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.527805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.527805 (E_RNA) where: Base-Base interactions energy: -195.315 where: short stacking energy: -99.123 Base-Backbone interact. energy: -0.528 local terms energy: -113.683979 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -20.705 flat angles P-C4'-P energy: -9.284 tors. eta vs tors. theta energy: -24.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -176.016067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.016067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.016067 (E_RNA) where: Base-Base interactions energy: -86.793 where: short stacking energy: -61.933 Base-Backbone interact. energy: 1.734 local terms energy: -90.956689 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -13.258 tors. eta vs tors. theta energy: -1.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -158.725122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.725122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.725122 (E_RNA) where: Base-Base interactions energy: -58.914 where: short stacking energy: -57.893 Base-Backbone interact. energy: 0.117 local terms energy: -99.927991 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -35.397 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -8.181 tors. eta vs tors. theta energy: -7.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -179.076726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.076726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.076726 (E_RNA) where: Base-Base interactions energy: -73.231 where: short stacking energy: -49.584 Base-Backbone interact. energy: -0.493 local terms energy: -105.353438 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -4.643 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: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -417.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.233994 (E_RNA) where: Base-Base interactions energy: -272.227 where: short stacking energy: -138.996 Base-Backbone interact. energy: -2.134 local terms energy: -142.872698 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -36.958 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -14.064 tors. eta vs tors. theta energy: -32.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -363.665474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.665474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.665474 (E_RNA) where: Base-Base interactions energy: -208.414 where: short stacking energy: -119.054 Base-Backbone interact. energy: -0.319 local terms energy: -154.932627 where: bonds (distance) C4'-P energy: -34.264 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -27.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -406.696859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.696859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.696859 (E_RNA) where: Base-Base interactions energy: -264.614 where: short stacking energy: -132.408 Base-Backbone interact. energy: -0.868 local terms energy: -141.214939 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -34.984 flat angles C4'-P-C4' energy: -33.799 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -31.168 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: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -357.278359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.278359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.278359 (E_RNA) where: Base-Base interactions energy: -229.018 where: short stacking energy: -116.919 Base-Backbone interact. energy: -0.059 local terms energy: -128.201100 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -24.665 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.831 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: 5, replica: 5 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -315.318321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.318321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.318321 (E_RNA) where: Base-Base interactions energy: -180.340 where: short stacking energy: -92.293 Base-Backbone interact. energy: -0.311 local terms energy: -134.666702 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -30.391 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -19.735 tors. eta vs tors. theta energy: -18.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -260.274657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.274657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.274657 (E_RNA) where: Base-Base interactions energy: -131.367 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.249 local terms energy: -128.658111 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -19.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -311.028434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.028434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.028434 (E_RNA) where: Base-Base interactions energy: -188.157 where: short stacking energy: -92.828 Base-Backbone interact. energy: -1.397 local terms energy: -121.473839 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -30.835 flat angles C4'-P-C4' energy: -26.296 flat angles P-C4'-P energy: -20.129 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: 8, replica: 8 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -177.963894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.963894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.963894 (E_RNA) where: Base-Base interactions energy: -87.076 where: short stacking energy: -48.700 Base-Backbone interact. energy: -0.710 local terms energy: -90.177723 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -17.524 flat angles P-C4'-P energy: -14.003 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: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -219.455622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.455622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.455622 (E_RNA) where: Base-Base interactions energy: -118.303 where: short stacking energy: -64.511 Base-Backbone interact. energy: -0.309 local terms energy: -100.843464 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -23.108 flat angles P-C4'-P energy: -19.920 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: 10, replica: 6 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -158.131457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.131457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.131457 (E_RNA) where: Base-Base interactions energy: -70.456 where: short stacking energy: -53.989 Base-Backbone interact. energy: 0.455 local terms energy: -88.131202 where: bonds (distance) C4'-P energy: -19.632 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -9.845 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -401.611956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.611956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.611956 (E_RNA) where: Base-Base interactions energy: -263.505 where: short stacking energy: -129.356 Base-Backbone interact. energy: 0.227 local terms energy: -138.334239 where: bonds (distance) C4'-P energy: -33.480 bonds (distance) P-C4' energy: -26.943 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -28.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -397.668299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.668299 (E_RNA) where: Base-Base interactions energy: -254.568 where: short stacking energy: -121.002 Base-Backbone interact. energy: -0.628 local terms energy: -142.471958 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -27.981 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: 3, replica: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -356.048990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.048990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.048990 (E_RNA) where: Base-Base interactions energy: -223.586 where: short stacking energy: -100.028 Base-Backbone interact. energy: -0.941 local terms energy: -131.522510 where: bonds (distance) C4'-P energy: -32.690 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -13.577 tors. eta vs tors. theta energy: -25.091 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: 5 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -337.657659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.657659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.657659 (E_RNA) where: Base-Base interactions energy: -218.730 where: short stacking energy: -112.549 Base-Backbone interact. energy: -0.109 local terms energy: -118.818932 where: bonds (distance) C4'-P energy: -25.625 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.060 flat angles P-C4'-P energy: -22.653 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: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -321.832225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.832225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.832225 (E_RNA) where: Base-Base interactions energy: -192.015 where: short stacking energy: -89.734 Base-Backbone interact. energy: -0.501 local terms energy: -129.316520 where: bonds (distance) C4'-P energy: -30.171 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -16.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -322.868451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.868451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.868451 (E_RNA) where: Base-Base interactions energy: -203.434 where: short stacking energy: -96.506 Base-Backbone interact. energy: -1.290 local terms energy: -118.143877 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -15.486 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: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -256.166363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.166363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.166363 (E_RNA) where: Base-Base interactions energy: -151.693 where: short stacking energy: -80.697 Base-Backbone interact. energy: -1.868 local terms energy: -102.604609 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -27.048 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -6.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -257.789856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.789856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.789856 (E_RNA) where: Base-Base interactions energy: -139.804 where: short stacking energy: -70.181 Base-Backbone interact. energy: -0.329 local terms energy: -117.656375 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -23.097 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -15.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -181.960084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.960084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.960084 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -55.991 Base-Backbone interact. energy: -1.759 local terms energy: -95.754200 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -23.019 flat angles C4'-P-C4' energy: -26.143 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -1.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -143.952130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.952130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.952130 (E_RNA) where: Base-Base interactions energy: -43.557 where: short stacking energy: -43.557 Base-Backbone interact. energy: 1.008 local terms energy: -101.402590 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: 0.004 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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -436.028440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.028440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.028440 (E_RNA) where: Base-Base interactions energy: -278.410 where: short stacking energy: -137.420 Base-Backbone interact. energy: 1.864 local terms energy: -159.482024 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -396.586612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.586612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.586612 (E_RNA) where: Base-Base interactions energy: -252.413 where: short stacking energy: -111.562 Base-Backbone interact. energy: -1.488 local terms energy: -142.686245 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -35.054 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -30.147 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -365.080238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.080238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.080238 (E_RNA) where: Base-Base interactions energy: -226.421 where: short stacking energy: -106.583 Base-Backbone interact. energy: -2.116 local terms energy: -136.543351 where: bonds (distance) C4'-P energy: -34.375 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -19.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -361.150012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.150012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.150012 (E_RNA) where: Base-Base interactions energy: -217.984 where: short stacking energy: -114.683 Base-Backbone interact. energy: -0.114 local terms energy: -143.052061 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -36.444 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -24.991 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: 5, replica: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -372.700755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.700755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.700755 (E_RNA) where: Base-Base interactions energy: -240.831 where: short stacking energy: -109.494 Base-Backbone interact. energy: -0.718 local terms energy: -131.152063 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.009 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -25.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -310.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.332957 (E_RNA) where: Base-Base interactions energy: -195.171 where: short stacking energy: -93.100 Base-Backbone interact. energy: 0.176 local terms energy: -115.338604 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -13.160 tors. eta vs tors. theta energy: -9.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -309.259843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.259843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.259843 (E_RNA) where: Base-Base interactions energy: -185.928 where: short stacking energy: -108.871 Base-Backbone interact. energy: -1.294 local terms energy: -122.037944 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -24.493 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -23.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -280.883848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.883848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.883848 (E_RNA) where: Base-Base interactions energy: -178.585 where: short stacking energy: -100.350 Base-Backbone interact. energy: -1.470 local terms energy: -100.828307 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -8.174 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: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -167.725590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.725590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.725590 (E_RNA) where: Base-Base interactions energy: -61.484 where: short stacking energy: -59.476 Base-Backbone interact. energy: -0.195 local terms energy: -106.046643 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -20.361 flat angles P-C4'-P energy: -18.323 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: 10, replica: 6 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -144.073366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.073366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.073366 (E_RNA) where: Base-Base interactions energy: -49.031 where: short stacking energy: -45.355 Base-Backbone interact. energy: -0.494 local terms energy: -94.547892 where: bonds (distance) C4'-P energy: -18.760 bonds (distance) P-C4' energy: -34.668 flat angles C4'-P-C4' energy: -20.888 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: 1.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -439.471658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.471658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.471658 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -124.272 Base-Backbone interact. energy: 1.394 local terms energy: -148.378468 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -28.936 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: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -415.524291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.524291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.524291 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -132.494 Base-Backbone interact. energy: 0.582 local terms energy: -146.336395 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -34.969 flat angles C4'-P-C4' energy: -35.034 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -27.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -369.286036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.286036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.286036 (E_RNA) where: Base-Base interactions energy: -228.992 where: short stacking energy: -111.463 Base-Backbone interact. energy: -0.084 local terms energy: -140.210349 where: bonds (distance) C4'-P energy: -35.906 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -17.842 tors. eta vs tors. theta energy: -26.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -400.860943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.860943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.860943 (E_RNA) where: Base-Base interactions energy: -270.164 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.028 local terms energy: -130.668795 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -25.425 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -24.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -368.198209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.198209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.198209 (E_RNA) where: Base-Base interactions energy: -244.676 where: short stacking energy: -117.665 Base-Backbone interact. energy: 0.211 local terms energy: -123.733188 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -27.563 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -27.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -373.561972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561972 (E_RNA) where: Base-Base interactions energy: -243.447 where: short stacking energy: -112.676 Base-Backbone interact. energy: -1.102 local terms energy: -129.012861 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -24.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -282.712936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.712936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.712936 (E_RNA) where: Base-Base interactions energy: -171.853 where: short stacking energy: -99.665 Base-Backbone interact. energy: -0.752 local terms energy: -110.108107 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -15.225 tors. eta vs tors. theta energy: -18.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -279.707303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.707303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.707303 (E_RNA) where: Base-Base interactions energy: -162.595 where: short stacking energy: -100.859 Base-Backbone interact. energy: 0.150 local terms energy: -117.261973 where: bonds (distance) C4'-P energy: -27.095 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -13.246 tors. eta vs tors. theta energy: -16.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -166.378926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.378926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.378926 (E_RNA) where: Base-Base interactions energy: -64.224 where: short stacking energy: -43.889 Base-Backbone interact. energy: -0.165 local terms energy: -101.989723 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -16.462 tors. eta vs tors. theta energy: -1.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -146.100300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.100300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.100300 (E_RNA) where: Base-Base interactions energy: -58.525 where: short stacking energy: -52.293 Base-Backbone interact. energy: 1.938 local terms energy: -89.513387 where: bonds (distance) C4'-P energy: -16.060 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -25.292 flat angles P-C4'-P energy: -15.883 tors. eta vs tors. theta energy: -4.764 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: 1, replica: 1 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -445.265741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.265741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.265741 (E_RNA) where: Base-Base interactions energy: -300.931 where: short stacking energy: -146.732 Base-Backbone interact. energy: 8.302 local terms energy: -152.635786 where: bonds (distance) C4'-P energy: -31.929 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -32.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -444.076395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.076395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.076395 (E_RNA) where: Base-Base interactions energy: -298.518 where: short stacking energy: -131.532 Base-Backbone interact. energy: 0.868 local terms energy: -146.426487 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -28.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -439.904906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.904906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.904906 (E_RNA) where: Base-Base interactions energy: -306.238 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.838 local terms energy: -132.828579 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -31.409 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -27.289 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: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -361.550745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.550745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.550745 (E_RNA) where: Base-Base interactions energy: -222.718 where: short stacking energy: -106.434 Base-Backbone interact. energy: -0.216 local terms energy: -138.616592 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -34.789 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -24.308 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: 5, replica: 5 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -362.850609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.850609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.850609 (E_RNA) where: Base-Base interactions energy: -236.949 where: short stacking energy: -110.466 Base-Backbone interact. energy: -0.892 local terms energy: -125.010446 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -26.112 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.268 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: 6, replica: 10 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -421.249053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.249053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.249053 (E_RNA) where: Base-Base interactions energy: -290.127 where: short stacking energy: -134.630 Base-Backbone interact. energy: -0.442 local terms energy: -130.680398 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -27.199 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -7.958 tors. eta vs tors. theta energy: -42.457 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: 3 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -282.370873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.370873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.370873 (E_RNA) where: Base-Base interactions energy: -166.678 where: short stacking energy: -74.335 Base-Backbone interact. energy: -0.370 local terms energy: -115.322037 where: bonds (distance) C4'-P energy: -28.270 bonds (distance) P-C4' energy: -30.933 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -19.250 tors. eta vs tors. theta energy: -9.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -224.552210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.552210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.552210 (E_RNA) where: Base-Base interactions energy: -117.408 where: short stacking energy: -73.232 Base-Backbone interact. energy: -0.435 local terms energy: -106.709626 where: bonds (distance) C4'-P energy: -25.281 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: -10.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -183.870197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.870197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.870197 (E_RNA) where: Base-Base interactions energy: -103.698 where: short stacking energy: -55.410 Base-Backbone interact. energy: -0.302 local terms energy: -79.869790 where: bonds (distance) C4'-P energy: -17.812 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -5.446 tors. eta vs tors. theta energy: -5.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -162.925301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.925301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.925301 (E_RNA) where: Base-Base interactions energy: -65.952 where: short stacking energy: -59.399 Base-Backbone interact. energy: 1.361 local terms energy: -98.334723 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -22.815 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: 0.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -439.278113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.278113 (E_RNA) where: Base-Base interactions energy: -290.994 where: short stacking energy: -139.818 Base-Backbone interact. energy: 1.395 local terms energy: -149.679470 where: bonds (distance) C4'-P energy: -29.031 bonds (distance) P-C4' energy: -37.652 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -30.142 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: 7 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -432.139335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.139335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.139335 (E_RNA) where: Base-Base interactions energy: -283.911 where: short stacking energy: -128.291 Base-Backbone interact. energy: 1.287 local terms energy: -149.514391 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -33.772 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -26.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -422.667518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.667518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.667518 (E_RNA) where: Base-Base interactions energy: -272.661 where: short stacking energy: -131.307 Base-Backbone interact. energy: -0.702 local terms energy: -149.304327 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -28.722 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -32.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -346.112395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.112395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.112395 (E_RNA) where: Base-Base interactions energy: -218.825 where: short stacking energy: -119.609 Base-Backbone interact. energy: -0.585 local terms energy: -126.702921 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -30.051 flat angles C4'-P-C4' energy: -28.863 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -24.440 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: 5 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -327.789680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.789680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.789680 (E_RNA) where: Base-Base interactions energy: -224.117 where: short stacking energy: -86.811 Base-Backbone interact. energy: -1.465 local terms energy: -102.208373 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -28.673 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -13.391 tors. eta vs tors. theta energy: -7.466 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -427.101410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.101410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.101410 (E_RNA) where: Base-Base interactions energy: -299.272 where: short stacking energy: -144.276 Base-Backbone interact. energy: -0.438 local terms energy: -127.390859 where: bonds (distance) C4'-P energy: -14.977 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -19.286 tors. eta vs tors. theta energy: -39.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -283.979302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.979302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.979302 (E_RNA) where: Base-Base interactions energy: -174.062 where: short stacking energy: -97.726 Base-Backbone interact. energy: 2.838 local terms energy: -112.755437 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -16.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -225.013349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.013349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.013349 (E_RNA) where: Base-Base interactions energy: -112.684 where: short stacking energy: -87.878 Base-Backbone interact. energy: -0.018 local terms energy: -112.311143 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.715 flat angles C4'-P-C4' energy: -26.934 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -13.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -157.950144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.950144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.950144 (E_RNA) where: Base-Base interactions energy: -60.836 where: short stacking energy: -50.192 Base-Backbone interact. energy: -1.933 local terms energy: -95.180810 where: bonds (distance) C4'-P energy: -25.489 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -16.816 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: 10, replica: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -176.392116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.392116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.392116 (E_RNA) where: Base-Base interactions energy: -84.804 where: short stacking energy: -53.445 Base-Backbone interact. energy: -0.129 local terms energy: -91.458923 where: bonds (distance) C4'-P energy: -26.712 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -9.700 tors. eta vs tors. theta energy: 2.884 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: 7 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -446.327956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.327956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.327956 (E_RNA) where: Base-Base interactions energy: -307.303 where: short stacking energy: -144.077 Base-Backbone interact. energy: 2.695 local terms energy: -141.719102 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -29.023 flat angles C4'-P-C4' energy: -27.781 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -30.832 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: 1 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -428.249780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.249780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.249780 (E_RNA) where: Base-Base interactions energy: -278.002 where: short stacking energy: -145.865 Base-Backbone interact. energy: 1.701 local terms energy: -151.948166 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -35.560 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: 9 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -440.891557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.891557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.891557 (E_RNA) where: Base-Base interactions energy: -294.218 where: short stacking energy: -135.715 Base-Backbone interact. energy: -3.219 local terms energy: -143.454958 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -32.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -343.894844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.894844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.894844 (E_RNA) where: Base-Base interactions energy: -222.074 where: short stacking energy: -114.970 Base-Backbone interact. energy: 2.499 local terms energy: -124.320199 where: bonds (distance) C4'-P energy: -18.695 bonds (distance) P-C4' energy: -33.780 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -15.177 tors. eta vs tors. theta energy: -24.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -443.151518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.151518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.151518 (E_RNA) where: Base-Base interactions energy: -309.673 where: short stacking energy: -134.122 Base-Backbone interact. energy: -2.269 local terms energy: -131.209970 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -31.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -329.509849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.509849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.509849 (E_RNA) where: Base-Base interactions energy: -206.783 where: short stacking energy: -102.675 Base-Backbone interact. energy: 0.837 local terms energy: -123.564136 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -24.762 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: 3 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -277.985823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.985823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.985823 (E_RNA) where: Base-Base interactions energy: -150.135 where: short stacking energy: -84.008 Base-Backbone interact. energy: 4.004 local terms energy: -131.855337 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -15.711 tors. eta vs tors. theta energy: -21.330 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: 8, replica: 2 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -176.359743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.359743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.359743 (E_RNA) where: Base-Base interactions energy: -64.589 where: short stacking energy: -64.419 Base-Backbone interact. energy: -0.014 local terms energy: -111.756627 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -7.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -166.571697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.571697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.571697 (E_RNA) where: Base-Base interactions energy: -80.014 where: short stacking energy: -50.779 Base-Backbone interact. energy: -0.862 local terms energy: -85.695834 where: bonds (distance) C4'-P energy: -25.567 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -15.942 flat angles P-C4'-P energy: -17.261 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: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -164.566426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.566426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.566426 (E_RNA) where: Base-Base interactions energy: -69.333 where: short stacking energy: -51.654 Base-Backbone interact. energy: -0.547 local terms energy: -94.686856 where: bonds (distance) C4'-P energy: -16.892 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -25.912 flat angles P-C4'-P energy: -16.694 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: 1, replica: 7 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -450.445743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.445743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.445743 (E_RNA) where: Base-Base interactions energy: -311.857 where: short stacking energy: -126.961 Base-Backbone interact. energy: 0.508 local terms energy: -139.096757 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -25.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -429.487165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.487165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487165 (E_RNA) where: Base-Base interactions energy: -291.609 where: short stacking energy: -124.558 Base-Backbone interact. energy: -1.055 local terms energy: -136.822377 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -28.064 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: 1 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -446.643926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.643926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.643926 (E_RNA) where: Base-Base interactions energy: -296.611 where: short stacking energy: -140.406 Base-Backbone interact. energy: -1.080 local terms energy: -148.952894 where: bonds (distance) C4'-P energy: -29.325 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -17.800 tors. eta vs tors. theta energy: -35.395 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: 4, replica: 10 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -481.894136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.894136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.894136 (E_RNA) where: Base-Base interactions energy: -340.386 where: short stacking energy: -148.320 Base-Backbone interact. energy: -1.346 local terms energy: -140.162863 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -28.750 flat angles P-C4'-P energy: -19.011 tors. eta vs tors. theta energy: -36.140 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: 4 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -375.463539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.463539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.463539 (E_RNA) where: Base-Base interactions energy: -232.985 where: short stacking energy: -138.035 Base-Backbone interact. energy: 0.131 local terms energy: -142.609316 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -22.071 tors. eta vs tors. theta energy: -39.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -326.414033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.414033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.414033 (E_RNA) where: Base-Base interactions energy: -200.220 where: short stacking energy: -108.415 Base-Backbone interact. energy: -1.175 local terms energy: -125.019377 where: bonds (distance) C4'-P energy: -24.289 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -23.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -286.383662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.383662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.383662 (E_RNA) where: Base-Base interactions energy: -167.902 where: short stacking energy: -90.164 Base-Backbone interact. energy: -0.318 local terms energy: -118.163148 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -21.212 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: 8, replica: 2 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -177.583347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.583347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.583347 (E_RNA) where: Base-Base interactions energy: -73.885 where: short stacking energy: -47.873 Base-Backbone interact. energy: -1.268 local terms energy: -102.429475 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -17.686 tors. eta vs tors. theta energy: -0.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -159.684764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.684764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.684764 (E_RNA) where: Base-Base interactions energy: -56.044 where: short stacking energy: -40.585 Base-Backbone interact. energy: -0.596 local terms energy: -103.045420 where: bonds (distance) C4'-P energy: -30.991 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -1.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -139.243607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.243607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.243607 (E_RNA) where: Base-Base interactions energy: -44.642 where: short stacking energy: -36.929 Base-Backbone interact. energy: -1.125 local terms energy: -93.477298 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -3.347 tors. eta vs tors. theta energy: -4.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -456.457855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.457855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.457855 (E_RNA) where: Base-Base interactions energy: -310.739 where: short stacking energy: -136.784 Base-Backbone interact. energy: 1.925 local terms energy: -147.643728 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -22.534 tors. eta vs tors. theta energy: -25.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -459.446790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.446790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.446790 (E_RNA) where: Base-Base interactions energy: -316.278 where: short stacking energy: -141.290 Base-Backbone interact. energy: -1.287 local terms energy: -141.881841 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -9.151 tors. eta vs tors. theta energy: -35.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -485.418200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.418200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.418200 (E_RNA) where: Base-Base interactions energy: -328.803 where: short stacking energy: -150.565 Base-Backbone interact. energy: -0.917 local terms energy: -155.698425 where: bonds (distance) C4'-P energy: -21.389 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -42.727 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: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -424.405499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.405499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.405499 (E_RNA) where: Base-Base interactions energy: -280.974 where: short stacking energy: -128.726 Base-Backbone interact. energy: -1.867 local terms energy: -141.564347 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -35.921 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -32.445 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: 4 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -379.148464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.148464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.148464 (E_RNA) where: Base-Base interactions energy: -244.990 where: short stacking energy: -112.248 Base-Backbone interact. energy: -0.004 local terms energy: -134.154936 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -26.563 flat angles P-C4'-P energy: -24.525 tors. eta vs tors. theta energy: -26.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -346.489568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.489568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.489568 (E_RNA) where: Base-Base interactions energy: -224.464 where: short stacking energy: -108.022 Base-Backbone interact. energy: -0.239 local terms energy: -121.787181 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -15.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -276.657103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.657103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.657103 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -70.848 Base-Backbone interact. energy: -1.249 local terms energy: -112.364146 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -5.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -171.720401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.720401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.720401 (E_RNA) where: Base-Base interactions energy: -74.458 where: short stacking energy: -64.009 Base-Backbone interact. energy: -0.982 local terms energy: -96.280887 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -9.573 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: 9, replica: 6 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -172.781671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.781671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.781671 (E_RNA) where: Base-Base interactions energy: -71.654 where: short stacking energy: -63.051 Base-Backbone interact. energy: -0.256 local terms energy: -100.871571 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -31.157 flat angles C4'-P-C4' energy: -21.398 flat angles P-C4'-P energy: -12.731 tors. eta vs tors. theta energy: -8.624 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: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -157.876584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.876584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.876584 (E_RNA) where: Base-Base interactions energy: -61.650 where: short stacking energy: -61.650 Base-Backbone interact. energy: 2.135 local terms energy: -98.362359 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -27.493 flat angles P-C4'-P energy: -14.033 tors. eta vs tors. theta energy: -5.163 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: 7 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -459.913886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.913886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.913886 (E_RNA) where: Base-Base interactions energy: -305.307 where: short stacking energy: -148.074 Base-Backbone interact. energy: 1.196 local terms energy: -155.803244 where: bonds (distance) C4'-P energy: -32.581 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -27.776 tors. eta vs tors. theta energy: -34.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -486.486333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.486333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.486333 (E_RNA) where: Base-Base interactions energy: -332.524 where: short stacking energy: -155.909 Base-Backbone interact. energy: -1.899 local terms energy: -152.063580 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -37.267 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: 9 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -458.869384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.869384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.869384 (E_RNA) where: Base-Base interactions energy: -316.558 where: short stacking energy: -150.838 Base-Backbone interact. energy: -0.653 local terms energy: -141.658637 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -27.382 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -433.671452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.671452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.671452 (E_RNA) where: Base-Base interactions energy: -285.695 where: short stacking energy: -144.906 Base-Backbone interact. energy: -1.036 local terms energy: -146.940384 where: bonds (distance) C4'-P energy: -39.207 bonds (distance) P-C4' energy: -25.906 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -33.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -387.225571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.225571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.225571 (E_RNA) where: Base-Base interactions energy: -259.632 where: short stacking energy: -116.668 Base-Backbone interact. energy: -0.829 local terms energy: -126.764938 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -23.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -337.727413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.727413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.727413 (E_RNA) where: Base-Base interactions energy: -210.440 where: short stacking energy: -116.476 Base-Backbone interact. energy: -0.760 local terms energy: -126.527275 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -19.783 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: 7, replica: 3 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -246.710918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.710918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.710918 (E_RNA) where: Base-Base interactions energy: -156.423 where: short stacking energy: -78.668 Base-Backbone interact. energy: -1.054 local terms energy: -89.234418 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -17.555 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -0.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -171.568116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.568116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.568116 (E_RNA) where: Base-Base interactions energy: -65.773 where: short stacking energy: -41.655 Base-Backbone interact. energy: -0.729 local terms energy: -105.066854 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -34.575 flat angles C4'-P-C4' energy: -31.847 flat angles P-C4'-P energy: -15.255 tors. eta vs tors. theta energy: -2.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -178.198577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.198577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.198577 (E_RNA) where: Base-Base interactions energy: -75.716 where: short stacking energy: -64.252 Base-Backbone interact. energy: -0.429 local terms energy: -102.054023 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -21.624 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -143.755729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.755729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.755729 (E_RNA) where: Base-Base interactions energy: -57.323 where: short stacking energy: -42.711 Base-Backbone interact. energy: -0.649 local terms energy: -85.784348 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: 5.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -503.122514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.122514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.122514 (E_RNA) where: Base-Base interactions energy: -338.993 where: short stacking energy: -149.882 Base-Backbone interact. energy: -1.605 local terms energy: -162.523840 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -36.351 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -40.633 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: 7 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -425.180918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.180918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.180918 (E_RNA) where: Base-Base interactions energy: -279.718 where: short stacking energy: -119.493 Base-Backbone interact. energy: 2.238 local terms energy: -147.700396 where: bonds (distance) C4'-P energy: -26.897 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -32.172 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -25.092 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: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -467.669607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.669607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.669607 (E_RNA) where: Base-Base interactions energy: -315.972 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.681 local terms energy: -151.016283 where: bonds (distance) C4'-P energy: -32.006 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -34.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -426.210902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210902 (E_RNA) where: Base-Base interactions energy: -293.228 where: short stacking energy: -140.618 Base-Backbone interact. energy: -0.879 local terms energy: -132.103451 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -30.027 flat angles C4'-P-C4' energy: -31.467 flat angles P-C4'-P energy: -14.930 tors. eta vs tors. theta energy: -29.853 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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -394.171310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.171310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.171310 (E_RNA) where: Base-Base interactions energy: -260.867 where: short stacking energy: -114.124 Base-Backbone interact. energy: 1.037 local terms energy: -134.341442 where: bonds (distance) C4'-P energy: -29.211 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -16.241 tors. eta vs tors. theta energy: -27.573 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: 5 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -330.480762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.480762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.480762 (E_RNA) where: Base-Base interactions energy: -211.905 where: short stacking energy: -103.290 Base-Backbone interact. energy: -0.679 local terms energy: -117.896616 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -18.488 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -17.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -291.959870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.959870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959870 (E_RNA) where: Base-Base interactions energy: -170.455 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.138 local terms energy: -121.366365 where: bonds (distance) C4'-P energy: -19.504 bonds (distance) P-C4' energy: -30.344 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -27.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -179.884606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.884606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.884606 (E_RNA) where: Base-Base interactions energy: -83.850 where: short stacking energy: -68.407 Base-Backbone interact. energy: 3.072 local terms energy: -99.106878 where: bonds (distance) C4'-P energy: -25.811 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -22.393 flat angles P-C4'-P energy: -7.205 tors. eta vs tors. theta energy: -15.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -178.975668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.975668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.975668 (E_RNA) where: Base-Base interactions energy: -77.356 where: short stacking energy: -57.938 Base-Backbone interact. energy: -0.385 local terms energy: -101.234658 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -7.958 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: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -172.021574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.021574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.021574 (E_RNA) where: Base-Base interactions energy: -84.562 where: short stacking energy: -57.565 Base-Backbone interact. energy: -0.490 local terms energy: -86.969477 where: bonds (distance) C4'-P energy: -20.131 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -18.756 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -1.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -493.083462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.083462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.083462 (E_RNA) where: Base-Base interactions energy: -327.097 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.789 local terms energy: -165.197695 where: bonds (distance) C4'-P energy: -31.675 bonds (distance) P-C4' energy: -35.464 flat angles C4'-P-C4' energy: -37.410 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -40.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -484.013439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.013439 (E_RNA) where: Base-Base interactions energy: -344.711 where: short stacking energy: -157.536 Base-Backbone interact. energy: 0.154 local terms energy: -139.456535 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -34.378 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -422.167049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.167049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.167049 (E_RNA) where: Base-Base interactions energy: -277.013 where: short stacking energy: -115.085 Base-Backbone interact. energy: 0.935 local terms energy: -146.089947 where: bonds (distance) C4'-P energy: -31.126 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -34.035 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -30.362 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: 1 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -443.058361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.058361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.058361 (E_RNA) where: Base-Base interactions energy: -298.789 where: short stacking energy: -127.004 Base-Backbone interact. energy: -1.735 local terms energy: -142.534683 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -32.141 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -34.579 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: 4 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -394.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.555823 (E_RNA) where: Base-Base interactions energy: -256.900 where: short stacking energy: -129.396 Base-Backbone interact. energy: -0.933 local terms energy: -136.721907 where: bonds (distance) C4'-P energy: -19.187 bonds (distance) P-C4' energy: -33.720 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -31.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -295.577930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.577930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.577930 (E_RNA) where: Base-Base interactions energy: -168.805 where: short stacking energy: -103.487 Base-Backbone interact. energy: -0.128 local terms energy: -126.644479 where: bonds (distance) C4'-P energy: -20.056 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -13.705 tors. eta vs tors. theta energy: -30.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -330.139017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.139017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.139017 (E_RNA) where: Base-Base interactions energy: -201.496 where: short stacking energy: -101.956 Base-Backbone interact. energy: -1.957 local terms energy: -126.686976 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -18.434 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -170.738086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.738086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.738086 (E_RNA) where: Base-Base interactions energy: -48.421 where: short stacking energy: -41.043 Base-Backbone interact. energy: 0.763 local terms energy: -123.080084 where: bonds (distance) C4'-P energy: -34.203 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -22.927 tors. eta vs tors. theta energy: -4.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -179.256858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.256858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.256858 (E_RNA) where: Base-Base interactions energy: -69.917 where: short stacking energy: -58.660 Base-Backbone interact. energy: -0.176 local terms energy: -109.163072 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -19.361 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: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -190.041173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.041173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.041173 (E_RNA) where: Base-Base interactions energy: -94.065 where: short stacking energy: -58.849 Base-Backbone interact. energy: -0.783 local terms energy: -95.193051 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: 2.704 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: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -500.684743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.684743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.684743 (E_RNA) where: Base-Base interactions energy: -341.777 where: short stacking energy: -153.497 Base-Backbone interact. energy: -0.934 local terms energy: -157.973194 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -29.525 flat angles C4'-P-C4' energy: -38.137 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -467.826833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.826833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.826833 (E_RNA) where: Base-Base interactions energy: -320.234 where: short stacking energy: -143.923 Base-Backbone interact. energy: -1.061 local terms energy: -146.531284 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -31.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -427.071754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.071754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.071754 (E_RNA) where: Base-Base interactions energy: -273.755 where: short stacking energy: -132.957 Base-Backbone interact. energy: -1.068 local terms energy: -152.248397 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -35.291 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -35.285 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: 4, replica: 7 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -407.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.858512 (E_RNA) where: Base-Base interactions energy: -261.433 where: short stacking energy: -113.902 Base-Backbone interact. energy: -1.358 local terms energy: -145.066857 where: bonds (distance) C4'-P energy: -27.591 bonds (distance) P-C4' energy: -38.513 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -24.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -396.549354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.549354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.549354 (E_RNA) where: Base-Base interactions energy: -254.053 where: short stacking energy: -111.964 Base-Backbone interact. energy: -0.017 local terms energy: -142.479517 where: bonds (distance) C4'-P energy: -28.286 bonds (distance) P-C4' energy: -37.248 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -26.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -314.073638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.073638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.073638 (E_RNA) where: Base-Base interactions energy: -188.290 where: short stacking energy: -100.912 Base-Backbone interact. energy: -0.978 local terms energy: -124.806021 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -18.694 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: 7, replica: 5 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -326.619841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.619841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.619841 (E_RNA) where: Base-Base interactions energy: -198.592 where: short stacking energy: -91.534 Base-Backbone interact. energy: -0.747 local terms energy: -127.280466 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -15.775 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: 8 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -164.568049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.568049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.568049 (E_RNA) where: Base-Base interactions energy: -64.863 where: short stacking energy: -53.350 Base-Backbone interact. energy: -1.196 local terms energy: -98.508993 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.468 tors. eta vs tors. theta energy: 0.116 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: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -192.218543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.218543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.218543 (E_RNA) where: Base-Base interactions energy: -106.711 where: short stacking energy: -66.509 Base-Backbone interact. energy: -1.043 local terms energy: -84.463674 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -11.060 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -3.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -142.993897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.993897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.993897 (E_RNA) where: Base-Base interactions energy: -59.425 where: short stacking energy: -46.588 Base-Backbone interact. energy: -0.218 local terms energy: -83.350430 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -15.884 flat angles C4'-P-C4' energy: -20.076 flat angles P-C4'-P energy: -17.579 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: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -507.661157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.661157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.661157 (E_RNA) where: Base-Base interactions energy: -339.116 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.111 local terms energy: -168.434338 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -36.583 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -41.024 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: 1 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -425.586813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.586813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.586813 (E_RNA) where: Base-Base interactions energy: -300.532 where: short stacking energy: -146.396 Base-Backbone interact. energy: -0.606 local terms energy: -124.448966 where: bonds (distance) C4'-P energy: -19.476 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -10.304 tors. eta vs tors. theta energy: -30.155 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: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -452.702699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.702699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.702699 (E_RNA) where: Base-Base interactions energy: -302.458 where: short stacking energy: -144.587 Base-Backbone interact. energy: -1.007 local terms energy: -149.237010 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -37.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -392.937935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.937935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.937935 (E_RNA) where: Base-Base interactions energy: -256.023 where: short stacking energy: -118.848 Base-Backbone interact. energy: 0.234 local terms energy: -137.149020 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -27.397 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -23.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -401.235581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.235581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.235581 (E_RNA) where: Base-Base interactions energy: -281.683 where: short stacking energy: -102.951 Base-Backbone interact. energy: -1.009 local terms energy: -118.543905 where: bonds (distance) C4'-P energy: -23.459 bonds (distance) P-C4' energy: -28.266 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -17.157 tors. eta vs tors. theta energy: -17.773 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: 5 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -343.814988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.814988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.814988 (E_RNA) where: Base-Base interactions energy: -214.346 where: short stacking energy: -108.157 Base-Backbone interact. energy: -0.564 local terms energy: -128.904206 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -31.364 flat angles C4'-P-C4' energy: -25.434 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -23.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -303.508506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.508506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.508506 (E_RNA) where: Base-Base interactions energy: -186.806 where: short stacking energy: -95.081 Base-Backbone interact. energy: -0.504 local terms energy: -116.199117 where: bonds (distance) C4'-P energy: -21.970 bonds (distance) P-C4' energy: -34.706 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -14.786 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: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -294.694310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.694310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.694310 (E_RNA) where: Base-Base interactions energy: -191.305 where: short stacking energy: -92.919 Base-Backbone interact. energy: 0.762 local terms energy: -104.151193 where: bonds (distance) C4'-P energy: -20.985 bonds (distance) P-C4' energy: -22.829 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -15.074 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: 9, replica: 8 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -169.501220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.501220 (E_RNA) where: Base-Base interactions energy: -68.279 where: short stacking energy: -52.251 Base-Backbone interact. energy: -0.711 local terms energy: -100.511499 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -25.155 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -2.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -247.475600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.475600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.475600 (E_RNA) where: Base-Base interactions energy: -144.865 where: short stacking energy: -64.423 Base-Backbone interact. energy: -0.704 local terms energy: -101.906997 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -23.920 flat angles P-C4'-P energy: -20.087 tors. eta vs tors. theta energy: -4.949 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: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -503.302187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.302187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.302187 (E_RNA) where: Base-Base interactions energy: -338.056 where: short stacking energy: -150.371 Base-Backbone interact. energy: -1.003 local terms energy: -164.243741 where: bonds (distance) C4'-P energy: -32.770 bonds (distance) P-C4' energy: -35.349 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -443.553599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.553599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.553599 (E_RNA) where: Base-Base interactions energy: -296.739 where: short stacking energy: -142.823 Base-Backbone interact. energy: 1.846 local terms energy: -148.660095 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -37.099 flat angles P-C4'-P energy: -15.262 tors. eta vs tors. theta energy: -35.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -464.013865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.013865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.013865 (E_RNA) where: Base-Base interactions energy: -309.264 where: short stacking energy: -151.483 Base-Backbone interact. energy: 0.529 local terms energy: -155.279213 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -24.349 tors. eta vs tors. theta energy: -36.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -405.695587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.695587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.695587 (E_RNA) where: Base-Base interactions energy: -259.117 where: short stacking energy: -126.290 Base-Backbone interact. energy: -0.572 local terms energy: -146.006689 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -35.152 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -31.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -374.241837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.241837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.241837 (E_RNA) where: Base-Base interactions energy: -244.522 where: short stacking energy: -120.974 Base-Backbone interact. energy: -0.846 local terms energy: -128.873582 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -24.341 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -29.557 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: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -382.867143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.867143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.867143 (E_RNA) where: Base-Base interactions energy: -259.080 where: short stacking energy: -96.047 Base-Backbone interact. energy: -0.808 local terms energy: -122.979180 where: bonds (distance) C4'-P energy: -30.610 bonds (distance) P-C4' energy: -29.632 flat angles C4'-P-C4' energy: -26.670 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -18.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -338.177013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.177013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.177013 (E_RNA) where: Base-Base interactions energy: -213.102 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.338 local terms energy: -124.736809 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -15.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -281.005054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.005054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.005054 (E_RNA) where: Base-Base interactions energy: -165.011 where: short stacking energy: -80.030 Base-Backbone interact. energy: -0.508 local terms energy: -115.485594 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -24.151 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -19.590 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: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -257.905694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.905694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.905694 (E_RNA) where: Base-Base interactions energy: -164.276 where: short stacking energy: -93.647 Base-Backbone interact. energy: 0.398 local terms energy: -94.027477 where: bonds (distance) C4'-P energy: -16.951 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -6.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -151.099247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.099247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.099247 (E_RNA) where: Base-Base interactions energy: -58.867 where: short stacking energy: -48.248 Base-Backbone interact. energy: -0.311 local terms energy: -91.921007 where: bonds (distance) C4'-P energy: -26.035 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -6.199 tors. eta vs tors. theta energy: 2.846 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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -510.122242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.122242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.122242 (E_RNA) where: Base-Base interactions energy: -339.150 where: short stacking energy: -153.218 Base-Backbone interact. energy: -2.207 local terms energy: -168.765728 where: bonds (distance) C4'-P energy: -33.066 bonds (distance) P-C4' energy: -33.907 flat angles C4'-P-C4' energy: -35.288 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -39.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -474.501141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.501141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.501141 (E_RNA) where: Base-Base interactions energy: -320.788 where: short stacking energy: -125.964 Base-Backbone interact. energy: -0.148 local terms energy: -153.565532 where: bonds (distance) C4'-P energy: -31.170 bonds (distance) P-C4' energy: -34.604 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -32.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -427.639077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.639077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.639077 (E_RNA) where: Base-Base interactions energy: -281.909 where: short stacking energy: -134.508 Base-Backbone interact. energy: 1.354 local terms energy: -147.084619 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -37.589 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -33.735 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: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -446.310649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.310649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.310649 (E_RNA) where: Base-Base interactions energy: -306.439 where: short stacking energy: -133.094 Base-Backbone interact. energy: 0.480 local terms energy: -140.351939 where: bonds (distance) C4'-P energy: -25.826 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -28.354 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: 5 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -389.821936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.821936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.821936 (E_RNA) where: Base-Base interactions energy: -250.095 where: short stacking energy: -111.091 Base-Backbone interact. energy: -0.897 local terms energy: -138.829455 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -32.596 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -20.935 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: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -364.180567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.180567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.180567 (E_RNA) where: Base-Base interactions energy: -237.709 where: short stacking energy: -108.841 Base-Backbone interact. energy: -0.205 local terms energy: -126.266280 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -20.999 tors. eta vs tors. theta energy: -22.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -381.459328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.459328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.459328 (E_RNA) where: Base-Base interactions energy: -257.364 where: short stacking energy: -121.260 Base-Backbone interact. energy: -1.012 local terms energy: -123.083105 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -25.187 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -28.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -273.228996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.228996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.228996 (E_RNA) where: Base-Base interactions energy: -172.419 where: short stacking energy: -87.554 Base-Backbone interact. energy: 1.691 local terms energy: -102.501092 where: bonds (distance) C4'-P energy: -23.613 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -16.766 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: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -298.514750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.514750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.514750 (E_RNA) where: Base-Base interactions energy: -184.188 where: short stacking energy: -92.461 Base-Backbone interact. energy: -0.764 local terms energy: -113.562687 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -150.062981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.062981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.062981 (E_RNA) where: Base-Base interactions energy: -71.085 where: short stacking energy: -57.094 Base-Backbone interact. energy: 1.112 local terms energy: -80.090229 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -14.309 tors. eta vs tors. theta energy: 5.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -493.514238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.514238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.514238 (E_RNA) where: Base-Base interactions energy: -337.195 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.735 local terms energy: -155.583848 where: bonds (distance) C4'-P energy: -31.529 bonds (distance) P-C4' energy: -29.511 flat angles C4'-P-C4' energy: -33.122 flat angles P-C4'-P energy: -22.819 tors. eta vs tors. theta energy: -38.604 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: 10 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -511.680241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.680241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.680241 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -144.532 Base-Backbone interact. energy: -0.763 local terms energy: -150.656004 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -37.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -503.512855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.512855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.512855 (E_RNA) where: Base-Base interactions energy: -352.244 where: short stacking energy: -153.897 Base-Backbone interact. energy: -0.171 local terms energy: -151.097110 where: bonds (distance) C4'-P energy: -29.397 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -38.505 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -38.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -399.343146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.343146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.343146 (E_RNA) where: Base-Base interactions energy: -265.427 where: short stacking energy: -117.924 Base-Backbone interact. energy: -2.723 local terms energy: -131.192281 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -18.087 tors. eta vs tors. theta energy: -26.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -384.698623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.698623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.698623 (E_RNA) where: Base-Base interactions energy: -265.098 where: short stacking energy: -117.882 Base-Backbone interact. energy: 1.058 local terms energy: -120.659141 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -22.104 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -21.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -395.851029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.851029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.851029 (E_RNA) where: Base-Base interactions energy: -262.497 where: short stacking energy: -110.631 Base-Backbone interact. energy: -0.075 local terms energy: -133.279469 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.571 flat angles P-C4'-P energy: -18.336 tors. eta vs tors. theta energy: -27.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -303.695791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.695791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.695791 (E_RNA) where: Base-Base interactions energy: -185.483 where: short stacking energy: -93.216 Base-Backbone interact. energy: -0.351 local terms energy: -117.862091 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -336.014598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.014598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.014598 (E_RNA) where: Base-Base interactions energy: -202.635 where: short stacking energy: -108.004 Base-Backbone interact. energy: -0.498 local terms energy: -132.882179 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -29.512 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -22.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -295.142989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.142989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.142989 (E_RNA) where: Base-Base interactions energy: -190.025 where: short stacking energy: -89.716 Base-Backbone interact. energy: -0.909 local terms energy: -104.209019 where: bonds (distance) C4'-P energy: -22.308 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -27.375 flat angles P-C4'-P energy: -4.737 tors. eta vs tors. theta energy: -22.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -148.766061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.766061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.766061 (E_RNA) where: Base-Base interactions energy: -73.712 where: short stacking energy: -31.372 Base-Backbone interact. energy: 1.400 local terms energy: -76.454162 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -23.807 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -12.325 tors. eta vs tors. theta energy: 9.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -509.410088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.410088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.410088 (E_RNA) where: Base-Base interactions energy: -350.868 where: short stacking energy: -139.231 Base-Backbone interact. energy: -1.377 local terms energy: -157.164939 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -34.077 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: 4 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -509.927396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.927396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.927396 (E_RNA) where: Base-Base interactions energy: -356.922 where: short stacking energy: -153.981 Base-Backbone interact. energy: -1.074 local terms energy: -151.931038 where: bonds (distance) C4'-P energy: -28.973 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -25.076 tors. eta vs tors. theta energy: -32.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -489.232336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.232336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.232336 (E_RNA) where: Base-Base interactions energy: -334.267 where: short stacking energy: -141.956 Base-Backbone interact. energy: -0.627 local terms energy: -154.338559 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -33.778 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -399.361691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361691 (E_RNA) where: Base-Base interactions energy: -253.920 where: short stacking energy: -122.060 Base-Backbone interact. energy: -1.211 local terms energy: -144.231143 where: bonds (distance) C4'-P energy: -32.503 bonds (distance) P-C4' energy: -26.091 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -28.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -406.030877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.030877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.030877 (E_RNA) where: Base-Base interactions energy: -261.565 where: short stacking energy: -134.108 Base-Backbone interact. energy: -1.356 local terms energy: -143.110085 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.136 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: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -417.525626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.525626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.525626 (E_RNA) where: Base-Base interactions energy: -282.787 where: short stacking energy: -121.000 Base-Backbone interact. energy: 0.539 local terms energy: -135.278161 where: bonds (distance) C4'-P energy: -23.449 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -31.813 flat angles P-C4'-P energy: -18.601 tors. eta vs tors. theta energy: -30.346 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: 3 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -295.460731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.460731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.460731 (E_RNA) where: Base-Base interactions energy: -176.727 where: short stacking energy: -90.896 Base-Backbone interact. energy: -0.980 local terms energy: -117.753695 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -9.003 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: 23 Temperature: 1.250000 Total energy: -330.206030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.206030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.206030 (E_RNA) where: Base-Base interactions energy: -200.006 where: short stacking energy: -96.579 Base-Backbone interact. energy: 0.111 local terms energy: -130.311247 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -29.698 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -27.925 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: 9, replica: 7 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -290.359500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.359500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.359500 (E_RNA) where: Base-Base interactions energy: -170.848 where: short stacking energy: -71.358 Base-Backbone interact. energy: -0.979 local terms energy: -118.531691 where: bonds (distance) C4'-P energy: -35.124 bonds (distance) P-C4' energy: -27.511 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -12.125 tors. eta vs tors. theta energy: -12.738 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: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -162.701871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.701871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.701871 (E_RNA) where: Base-Base interactions energy: -74.797 where: short stacking energy: -52.519 Base-Backbone interact. energy: 2.599 local terms energy: -90.504192 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -27.561 flat angles C4'-P-C4' energy: -23.378 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -3.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -515.118684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.118684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.118684 (E_RNA) where: Base-Base interactions energy: -359.714 where: short stacking energy: -163.687 Base-Backbone interact. energy: -0.470 local terms energy: -154.935068 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -29.468 tors. eta vs tors. theta energy: -39.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -499.225249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.225249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.225249 (E_RNA) where: Base-Base interactions energy: -347.060 where: short stacking energy: -147.425 Base-Backbone interact. energy: -0.729 local terms energy: -151.435820 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -39.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -495.893372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893372 (E_RNA) where: Base-Base interactions energy: -345.342 where: short stacking energy: -159.140 Base-Backbone interact. energy: -0.825 local terms energy: -149.725780 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -45.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -390.550517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.550517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.550517 (E_RNA) where: Base-Base interactions energy: -257.982 where: short stacking energy: -130.223 Base-Backbone interact. energy: -2.663 local terms energy: -129.904993 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -15.026 tors. eta vs tors. theta energy: -29.570 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -435.182478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.182478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.182478 (E_RNA) where: Base-Base interactions energy: -293.494 where: short stacking energy: -126.100 Base-Backbone interact. energy: -1.553 local terms energy: -140.135304 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -33.347 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -32.322 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: 1 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -362.032485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.032485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.032485 (E_RNA) where: Base-Base interactions energy: -250.319 where: short stacking energy: -116.181 Base-Backbone interact. energy: -0.418 local terms energy: -111.295398 where: bonds (distance) C4'-P energy: -20.794 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -25.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -324.660074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.660074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.660074 (E_RNA) where: Base-Base interactions energy: -204.333 where: short stacking energy: -101.830 Base-Backbone interact. energy: 0.366 local terms energy: -120.692451 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.793 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: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -272.554418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.554418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.554418 (E_RNA) where: Base-Base interactions energy: -168.945 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.402 local terms energy: -103.207413 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -22.381 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -11.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -297.168012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.168012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.168012 (E_RNA) where: Base-Base interactions energy: -190.912 where: short stacking energy: -84.365 Base-Backbone interact. energy: 1.486 local terms energy: -107.741523 where: bonds (distance) C4'-P energy: -20.234 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -12.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -166.474719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.474719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.474719 (E_RNA) where: Base-Base interactions energy: -69.035 where: short stacking energy: -63.792 Base-Backbone interact. energy: 1.289 local terms energy: -98.728956 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -512.642179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.642179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.642179 (E_RNA) where: Base-Base interactions energy: -358.740 where: short stacking energy: -151.226 Base-Backbone interact. energy: 0.497 local terms energy: -154.399888 where: bonds (distance) C4'-P energy: -30.654 bonds (distance) P-C4' energy: -33.684 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -511.329134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.329134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.329134 (E_RNA) where: Base-Base interactions energy: -348.667 where: short stacking energy: -149.961 Base-Backbone interact. energy: 0.187 local terms energy: -162.849633 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -45.199 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -494.382866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.382866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.382866 (E_RNA) where: Base-Base interactions energy: -350.457 where: short stacking energy: -149.530 Base-Backbone interact. energy: -1.219 local terms energy: -142.706458 where: bonds (distance) C4'-P energy: -22.346 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -37.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -456.312042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.312042 (E_RNA) where: Base-Base interactions energy: -312.306 where: short stacking energy: -146.833 Base-Backbone interact. energy: -0.322 local terms energy: -143.684601 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -33.156 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -36.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -377.722534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.722534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.722534 (E_RNA) where: Base-Base interactions energy: -244.368 where: short stacking energy: -116.452 Base-Backbone interact. energy: -0.239 local terms energy: -133.115539 where: bonds (distance) C4'-P energy: -29.900 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -24.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -361.546176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.546176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.546176 (E_RNA) where: Base-Base interactions energy: -235.058 where: short stacking energy: -106.211 Base-Backbone interact. energy: -1.004 local terms energy: -125.484313 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -31.138 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -22.657 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: 6 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -292.661871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.661871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.661871 (E_RNA) where: Base-Base interactions energy: -191.463 where: short stacking energy: -102.508 Base-Backbone interact. energy: 0.387 local terms energy: -101.585631 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -29.231 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -312.979983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.979983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.979983 (E_RNA) where: Base-Base interactions energy: -194.813 where: short stacking energy: -90.354 Base-Backbone interact. energy: -1.091 local terms energy: -117.075454 where: bonds (distance) C4'-P energy: -23.790 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -10.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -262.055133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.055133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.055133 (E_RNA) where: Base-Base interactions energy: -140.238 where: short stacking energy: -79.603 Base-Backbone interact. energy: 0.121 local terms energy: -121.938087 where: bonds (distance) C4'-P energy: -27.240 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -18.692 tors. eta vs tors. theta energy: -9.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -179.124617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.124617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.124617 (E_RNA) where: Base-Base interactions energy: -75.194 where: short stacking energy: -67.329 Base-Backbone interact. energy: -1.315 local terms energy: -102.615333 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -30.652 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -9.102 tors. eta vs tors. theta energy: -7.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -528.593121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.593121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.593121 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.336 local terms energy: -157.223378 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -42.485 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: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -519.989817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.989817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.989817 (E_RNA) where: Base-Base interactions energy: -367.183 where: short stacking energy: -161.736 Base-Backbone interact. energy: -0.301 local terms energy: -152.505418 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -32.964 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -475.920397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.920397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.920397 (E_RNA) where: Base-Base interactions energy: -323.715 where: short stacking energy: -145.844 Base-Backbone interact. energy: 0.553 local terms energy: -152.758506 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -39.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -496.172429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.172429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.172429 (E_RNA) where: Base-Base interactions energy: -341.921 where: short stacking energy: -137.457 Base-Backbone interact. energy: -1.388 local terms energy: -152.864319 where: bonds (distance) C4'-P energy: -19.419 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -38.017 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -37.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -403.977014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.977014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.977014 (E_RNA) where: Base-Base interactions energy: -264.383 where: short stacking energy: -123.562 Base-Backbone interact. energy: -0.304 local terms energy: -139.289598 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -31.786 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -27.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -377.925613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.925613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.925613 (E_RNA) where: Base-Base interactions energy: -254.282 where: short stacking energy: -104.791 Base-Backbone interact. energy: -0.085 local terms energy: -123.558403 where: bonds (distance) C4'-P energy: -31.926 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -23.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -331.558628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.558628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.558628 (E_RNA) where: Base-Base interactions energy: -210.233 where: short stacking energy: -96.843 Base-Backbone interact. energy: -0.750 local terms energy: -120.575020 where: bonds (distance) C4'-P energy: -26.808 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -21.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -310.236999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.236999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.236999 (E_RNA) where: Base-Base interactions energy: -192.450 where: short stacking energy: -92.698 Base-Backbone interact. energy: -0.495 local terms energy: -117.292067 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -18.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -268.236111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.236111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.236111 (E_RNA) where: Base-Base interactions energy: -161.928 where: short stacking energy: -84.745 Base-Backbone interact. energy: -0.589 local terms energy: -105.719222 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -30.818 flat angles C4'-P-C4' energy: -24.294 flat angles P-C4'-P energy: -12.075 tors. eta vs tors. theta energy: -11.293 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: 8 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -155.356069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.356069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.356069 (E_RNA) where: Base-Base interactions energy: -75.492 where: short stacking energy: -58.313 Base-Backbone interact. energy: -1.319 local terms energy: -78.545490 where: bonds (distance) C4'-P energy: -23.867 bonds (distance) P-C4' energy: -15.698 flat angles C4'-P-C4' energy: -24.183 flat angles P-C4'-P energy: -18.853 tors. eta vs tors. theta energy: 4.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -531.775044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.775044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.775044 (E_RNA) where: Base-Base interactions energy: -363.156 where: short stacking energy: -164.675 Base-Backbone interact. energy: -0.172 local terms energy: -168.446716 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -45.179 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: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -523.493511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.493511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.493511 (E_RNA) where: Base-Base interactions energy: -361.737 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.829 local terms energy: -160.926969 where: bonds (distance) C4'-P energy: -32.691 bonds (distance) P-C4' energy: -36.522 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -37.800 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: 5 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -471.107710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.107710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.107710 (E_RNA) where: Base-Base interactions energy: -332.725 where: short stacking energy: -148.417 Base-Backbone interact. energy: -0.505 local terms energy: -137.877807 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -33.279 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -31.497 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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -483.669179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.669179 (E_RNA) where: Base-Base interactions energy: -340.380 where: short stacking energy: -144.689 Base-Backbone interact. energy: 1.283 local terms energy: -144.571754 where: bonds (distance) C4'-P energy: -24.813 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -39.108 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: 27 Temperature: 1.100000 Total energy: -408.393246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.393246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.393246 (E_RNA) where: Base-Base interactions energy: -278.484 where: short stacking energy: -116.967 Base-Backbone interact. energy: -1.800 local terms energy: -128.108848 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -24.735 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: 1 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -394.493852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.493852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.493852 (E_RNA) where: Base-Base interactions energy: -264.164 where: short stacking energy: -123.480 Base-Backbone interact. energy: 0.675 local terms energy: -131.005213 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -31.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -341.850927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.850927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.850927 (E_RNA) where: Base-Base interactions energy: -221.790 where: short stacking energy: -110.690 Base-Backbone interact. energy: 0.722 local terms energy: -120.783415 where: bonds (distance) C4'-P energy: -19.425 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -343.901299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.901299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.901299 (E_RNA) where: Base-Base interactions energy: -225.275 where: short stacking energy: -93.071 Base-Backbone interact. energy: -1.024 local terms energy: -117.602886 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -29.923 flat angles P-C4'-P energy: -17.999 tors. eta vs tors. theta energy: -17.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -215.206940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.206940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.206940 (E_RNA) where: Base-Base interactions energy: -122.606 where: short stacking energy: -60.917 Base-Backbone interact. energy: -0.354 local terms energy: -92.247609 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -13.700 flat angles P-C4'-P energy: -6.670 tors. eta vs tors. theta energy: -15.129 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: 8 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -146.142095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.142095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.142095 (E_RNA) where: Base-Base interactions energy: -61.946 where: short stacking energy: -59.496 Base-Backbone interact. energy: -0.489 local terms energy: -83.707331 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -21.401 flat angles P-C4'-P energy: -10.201 tors. eta vs tors. theta energy: 0.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -532.393749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.393749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.393749 (E_RNA) where: Base-Base interactions energy: -357.534 where: short stacking energy: -158.372 Base-Backbone interact. energy: -0.883 local terms energy: -173.976189 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -47.254 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -520.911635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.911635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.911635 (E_RNA) where: Base-Base interactions energy: -365.050 where: short stacking energy: -160.258 Base-Backbone interact. energy: -0.739 local terms energy: -155.122815 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -40.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -498.070347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.070347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070347 (E_RNA) where: Base-Base interactions energy: -341.915 where: short stacking energy: -141.320 Base-Backbone interact. energy: -1.510 local terms energy: -154.645336 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -31.276 flat angles C4'-P-C4' energy: -34.466 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -38.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -467.063961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.063961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.063961 (E_RNA) where: Base-Base interactions energy: -324.021 where: short stacking energy: -138.479 Base-Backbone interact. energy: 2.965 local terms energy: -146.008026 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -33.098 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: 28 Temperature: 1.100000 Total energy: -392.930744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.930744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.930744 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -112.386 Base-Backbone interact. energy: -0.725 local terms energy: -137.569854 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -23.474 tors. eta vs tors. theta energy: -22.325 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: 2 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -382.774269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.774269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.774269 (E_RNA) where: Base-Base interactions energy: -260.740 where: short stacking energy: -108.884 Base-Backbone interact. energy: -0.212 local terms energy: -121.821846 where: bonds (distance) C4'-P energy: -30.709 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -22.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -364.482250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.482250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.482250 (E_RNA) where: Base-Base interactions energy: -242.233 where: short stacking energy: -103.147 Base-Backbone interact. energy: -0.102 local terms energy: -122.147585 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -19.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -341.831745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.831745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.831745 (E_RNA) where: Base-Base interactions energy: -226.042 where: short stacking energy: -109.295 Base-Backbone interact. energy: 0.344 local terms energy: -116.133517 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.134 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: 9, replica: 3 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -241.614593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.614593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.614593 (E_RNA) where: Base-Base interactions energy: -145.172 where: short stacking energy: -91.066 Base-Backbone interact. energy: -0.579 local terms energy: -95.864110 where: bonds (distance) C4'-P energy: -18.297 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -19.504 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -12.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -146.134163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.134163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.134163 (E_RNA) where: Base-Base interactions energy: -54.520 where: short stacking energy: -50.867 Base-Backbone interact. energy: -0.265 local terms energy: -91.348542 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -32.288 flat angles C4'-P-C4' energy: -16.874 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -0.669 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: 4 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -525.476417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.476417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.476417 (E_RNA) where: Base-Base interactions energy: -363.392 where: short stacking energy: -170.605 Base-Backbone interact. energy: -1.016 local terms energy: -161.068373 where: bonds (distance) C4'-P energy: -23.592 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -46.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -492.019165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.019165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.019165 (E_RNA) where: Base-Base interactions energy: -351.081 where: short stacking energy: -150.007 Base-Backbone interact. energy: -1.297 local terms energy: -139.641600 where: bonds (distance) C4'-P energy: -25.068 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -35.653 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: 29 Temperature: 1.000000 Total energy: -502.849196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.849196 (E_RNA) where: Base-Base interactions energy: -362.117 where: short stacking energy: -150.864 Base-Backbone interact. energy: -0.274 local terms energy: -140.457796 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -29.210 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -447.520787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.520787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.520787 (E_RNA) where: Base-Base interactions energy: -308.330 where: short stacking energy: -127.436 Base-Backbone interact. energy: 2.280 local terms energy: -141.470812 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -27.534 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: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -412.467689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.467689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.467689 (E_RNA) where: Base-Base interactions energy: -273.764 where: short stacking energy: -132.084 Base-Backbone interact. energy: 2.380 local terms energy: -141.083882 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -20.328 tors. eta vs tors. theta energy: -36.033 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: 6 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -422.672415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.672415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.672415 (E_RNA) where: Base-Base interactions energy: -301.632 where: short stacking energy: -118.488 Base-Backbone interact. energy: -0.444 local terms energy: -120.595953 where: bonds (distance) C4'-P energy: -29.060 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -15.354 tors. eta vs tors. theta energy: -24.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -386.632074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.632074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.632074 (E_RNA) where: Base-Base interactions energy: -264.960 where: short stacking energy: -111.695 Base-Backbone interact. energy: -0.772 local terms energy: -120.900357 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -28.765 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -28.028 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: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -309.354391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.354391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.354391 (E_RNA) where: Base-Base interactions energy: -186.174 where: short stacking energy: -92.671 Base-Backbone interact. energy: -0.576 local terms energy: -122.604980 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -30.122 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -16.423 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: 3 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -226.520035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.520035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.520035 (E_RNA) where: Base-Base interactions energy: -125.039 where: short stacking energy: -75.795 Base-Backbone interact. energy: 1.157 local terms energy: -102.637460 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -28.578 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -11.020 tors. eta vs tors. theta energy: -5.532 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: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -160.748183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.748183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.748183 (E_RNA) where: Base-Base interactions energy: -66.875 where: short stacking energy: -41.751 Base-Backbone interact. energy: -0.772 local terms energy: -93.101103 where: bonds (distance) C4'-P energy: -35.134 bonds (distance) P-C4' energy: -15.812 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -3.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -534.905409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.905409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.905409 (E_RNA) where: Base-Base interactions energy: -370.612 where: short stacking energy: -169.603 Base-Backbone interact. energy: 2.095 local terms energy: -166.388741 where: bonds (distance) C4'-P energy: -35.687 bonds (distance) P-C4' energy: -30.195 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -25.319 tors. eta vs tors. theta energy: -42.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -494.702594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.702594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.702594 (E_RNA) where: Base-Base interactions energy: -338.948 where: short stacking energy: -153.567 Base-Backbone interact. energy: -1.264 local terms energy: -154.490211 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -31.350 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -35.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -501.452607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.452607 (E_RNA) where: Base-Base interactions energy: -356.782 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.827 local terms energy: -143.844134 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -36.165 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -36.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -442.743424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.743424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.743424 (E_RNA) where: Base-Base interactions energy: -299.933 where: short stacking energy: -131.209 Base-Backbone interact. energy: -0.449 local terms energy: -142.361487 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -33.776 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -29.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -416.083490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.083490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.083490 (E_RNA) where: Base-Base interactions energy: -280.839 where: short stacking energy: -134.487 Base-Backbone interact. energy: 4.192 local terms energy: -139.436351 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -36.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -439.473552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.473552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.473552 (E_RNA) where: Base-Base interactions energy: -312.529 where: short stacking energy: -121.679 Base-Backbone interact. energy: -0.114 local terms energy: -126.830964 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -16.967 tors. eta vs tors. theta energy: -25.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -369.963086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.963086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.963086 (E_RNA) where: Base-Base interactions energy: -251.994 where: short stacking energy: -98.874 Base-Backbone interact. energy: -0.691 local terms energy: -117.277581 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -24.312 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: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -308.084099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.084099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.084099 (E_RNA) where: Base-Base interactions energy: -195.662 where: short stacking energy: -93.589 Base-Backbone interact. energy: -0.813 local terms energy: -111.608365 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -23.204 flat angles P-C4'-P energy: -18.620 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: 9, replica: 8 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -178.130181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.130181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.130181 (E_RNA) where: Base-Base interactions energy: -88.367 where: short stacking energy: -42.534 Base-Backbone interact. energy: -1.047 local terms energy: -88.715920 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -13.251 tors. eta vs tors. theta energy: 2.581 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: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -164.071040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.071040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.071040 (E_RNA) where: Base-Base interactions energy: -68.630 where: short stacking energy: -54.675 Base-Backbone interact. energy: -1.107 local terms energy: -94.334286 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.638 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -10.938 tors. eta vs tors. theta energy: -3.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -532.611961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.611961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.611961 (E_RNA) where: Base-Base interactions energy: -356.164 where: short stacking energy: -168.849 Base-Backbone interact. energy: -0.012 local terms energy: -176.435946 where: bonds (distance) C4'-P energy: -30.829 bonds (distance) P-C4' energy: -35.410 flat angles C4'-P-C4' energy: -35.103 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -485.747548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.747548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.747548 (E_RNA) where: Base-Base interactions energy: -327.606 where: short stacking energy: -129.082 Base-Backbone interact. energy: -1.849 local terms energy: -156.292259 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -34.396 flat angles C4'-P-C4' energy: -36.229 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -31.367 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -519.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.728300 (E_RNA) where: Base-Base interactions energy: -357.772 where: short stacking energy: -150.647 Base-Backbone interact. energy: -0.910 local terms energy: -161.046669 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -31.565 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -459.118827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.118827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.118827 (E_RNA) where: Base-Base interactions energy: -330.809 where: short stacking energy: -139.378 Base-Backbone interact. energy: -0.462 local terms energy: -127.847349 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -387.752025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.752025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.752025 (E_RNA) where: Base-Base interactions energy: -246.965 where: short stacking energy: -123.379 Base-Backbone interact. energy: -1.067 local terms energy: -139.719589 where: bonds (distance) C4'-P energy: -32.174 bonds (distance) P-C4' energy: -28.381 flat angles C4'-P-C4' energy: -29.508 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -33.222 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: 6, replica: 6 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -443.940545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.940545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.940545 (E_RNA) where: Base-Base interactions energy: -310.158 where: short stacking energy: -125.240 Base-Backbone interact. energy: 0.796 local terms energy: -134.578555 where: bonds (distance) C4'-P energy: -23.051 bonds (distance) P-C4' energy: -36.567 flat angles C4'-P-C4' energy: -26.215 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -25.002 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: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -341.487752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.487752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.487752 (E_RNA) where: Base-Base interactions energy: -214.123 where: short stacking energy: -82.772 Base-Backbone interact. energy: 0.006 local terms energy: -127.370160 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -15.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -298.398279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.398279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.398279 (E_RNA) where: Base-Base interactions energy: -198.112 where: short stacking energy: -90.765 Base-Backbone interact. energy: -1.427 local terms energy: -98.859645 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -12.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -168.778543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778543 (E_RNA) where: Base-Base interactions energy: -80.549 where: short stacking energy: -39.249 Base-Backbone interact. energy: 2.007 local terms energy: -90.236351 where: bonds (distance) C4'-P energy: -28.907 bonds (distance) P-C4' energy: -25.351 flat angles C4'-P-C4' energy: -22.033 flat angles P-C4'-P energy: -13.611 tors. eta vs tors. theta energy: -0.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -169.468316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.468316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.468316 (E_RNA) where: Base-Base interactions energy: -71.492 where: short stacking energy: -69.061 Base-Backbone interact. energy: -0.670 local terms energy: -97.305983 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -22.347 flat angles P-C4'-P energy: -10.659 tors. eta vs tors. theta energy: -13.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -525.574560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.574560 (E_RNA) where: Base-Base interactions energy: -349.884 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.044 local terms energy: -175.647010 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -34.601 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -47.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -482.421763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.421763 (E_RNA) where: Base-Base interactions energy: -335.075 where: short stacking energy: -146.269 Base-Backbone interact. energy: -0.590 local terms energy: -146.756731 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -34.457 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -36.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -528.666410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.666410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.666410 (E_RNA) where: Base-Base interactions energy: -371.746 where: short stacking energy: -151.006 Base-Backbone interact. energy: 0.455 local terms energy: -157.374922 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -35.233 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -23.647 tors. eta vs tors. theta energy: -38.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -429.234226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.234226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.234226 (E_RNA) where: Base-Base interactions energy: -302.938 where: short stacking energy: -121.954 Base-Backbone interact. energy: -0.235 local terms energy: -126.061674 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -22.730 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -24.486 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: 6 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -453.368251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.368251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.368251 (E_RNA) where: Base-Base interactions energy: -322.568 where: short stacking energy: -127.407 Base-Backbone interact. energy: -1.792 local terms energy: -129.007440 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -18.848 tors. eta vs tors. theta energy: -30.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -371.321593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.321593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.321593 (E_RNA) where: Base-Base interactions energy: -240.627 where: short stacking energy: -116.797 Base-Backbone interact. energy: 0.793 local terms energy: -131.487385 where: bonds (distance) C4'-P energy: -28.797 bonds (distance) P-C4' energy: -32.162 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -13.621 tors. eta vs tors. theta energy: -27.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -355.663211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.663211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.663211 (E_RNA) where: Base-Base interactions energy: -236.323 where: short stacking energy: -97.021 Base-Backbone interact. energy: -0.914 local terms energy: -118.426056 where: bonds (distance) C4'-P energy: -32.186 bonds (distance) P-C4' energy: -16.997 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -23.264 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: 32 Temperature: 1.250000 Total energy: -271.782680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.782680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.782680 (E_RNA) where: Base-Base interactions energy: -170.355 where: short stacking energy: -79.209 Base-Backbone interact. energy: 1.737 local terms energy: -103.163815 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -30.743 flat angles C4'-P-C4' energy: -24.412 flat angles P-C4'-P energy: -12.251 tors. eta vs tors. theta energy: -10.824 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: 32 Temperature: 1.300000 Total energy: -168.069758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.069758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.069758 (E_RNA) where: Base-Base interactions energy: -65.084 where: short stacking energy: -56.569 Base-Backbone interact. energy: 1.403 local terms energy: -104.388590 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -25.532 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -6.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -199.119825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.119825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.119825 (E_RNA) where: Base-Base interactions energy: -110.439 where: short stacking energy: -67.570 Base-Backbone interact. energy: 0.546 local terms energy: -89.227340 where: bonds (distance) C4'-P energy: -23.206 bonds (distance) P-C4' energy: -30.100 flat angles C4'-P-C4' energy: -19.027 flat angles P-C4'-P energy: -12.343 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: 1, replica: 4 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -534.032467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.032467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.032467 (E_RNA) where: Base-Base interactions energy: -367.240 where: short stacking energy: -170.359 Base-Backbone interact. energy: -0.756 local terms energy: -166.036740 where: bonds (distance) C4'-P energy: -30.136 bonds (distance) P-C4' energy: -35.759 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -44.686 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: 33 Temperature: 0.950000 Total energy: -534.736570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.736570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.736570 (E_RNA) where: Base-Base interactions energy: -376.580 where: short stacking energy: -161.330 Base-Backbone interact. energy: 1.066 local terms energy: -159.223221 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -34.693 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -454.615786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.615786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.615786 (E_RNA) where: Base-Base interactions energy: -302.214 where: short stacking energy: -128.337 Base-Backbone interact. energy: -2.270 local terms energy: -150.131353 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -20.309 tors. eta vs tors. theta energy: -30.636 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -465.176520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.176520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.176520 (E_RNA) where: Base-Base interactions energy: -327.291 where: short stacking energy: -141.329 Base-Backbone interact. energy: 1.054 local terms energy: -138.939494 where: bonds (distance) C4'-P energy: -23.036 bonds (distance) P-C4' energy: -34.220 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -32.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -422.612447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.612447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.612447 (E_RNA) where: Base-Base interactions energy: -294.038 where: short stacking energy: -116.508 Base-Backbone interact. energy: 0.038 local terms energy: -128.612949 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -20.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -376.393141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.393141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.393141 (E_RNA) where: Base-Base interactions energy: -263.944 where: short stacking energy: -116.834 Base-Backbone interact. energy: 0.741 local terms energy: -113.190370 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -16.308 tors. eta vs tors. theta energy: -21.633 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: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -358.201022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.201022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.201022 (E_RNA) where: Base-Base interactions energy: -237.691 where: short stacking energy: -117.655 Base-Backbone interact. energy: -0.329 local terms energy: -120.180715 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -25.521 flat angles P-C4'-P energy: -17.483 tors. eta vs tors. theta energy: -22.515 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: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -320.125744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.125744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.125744 (E_RNA) where: Base-Base interactions energy: -190.808 where: short stacking energy: -102.586 Base-Backbone interact. energy: -0.392 local terms energy: -128.925633 where: bonds (distance) C4'-P energy: -29.527 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -24.308 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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -197.084753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.084753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.084753 (E_RNA) where: Base-Base interactions energy: -99.165 where: short stacking energy: -68.782 Base-Backbone interact. energy: 1.862 local terms energy: -99.781705 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -17.660 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: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -220.892897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.892897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.892897 (E_RNA) where: Base-Base interactions energy: -126.502 where: short stacking energy: -76.395 Base-Backbone interact. energy: -1.086 local terms energy: -93.304428 where: bonds (distance) C4'-P energy: -19.311 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -19.419 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -12.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -541.677323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.677323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.677323 (E_RNA) where: Base-Base interactions energy: -377.480 where: short stacking energy: -156.964 Base-Backbone interact. energy: 1.179 local terms energy: -165.375562 where: bonds (distance) C4'-P energy: -33.465 bonds (distance) P-C4' energy: -33.875 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.511 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: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -524.550343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.550343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.550343 (E_RNA) where: Base-Base interactions energy: -361.792 where: short stacking energy: -157.707 Base-Backbone interact. energy: -0.244 local terms energy: -162.515204 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -32.418 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -491.363431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.363431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.363431 (E_RNA) where: Base-Base interactions energy: -346.391 where: short stacking energy: -139.580 Base-Backbone interact. energy: -0.249 local terms energy: -144.723464 where: bonds (distance) C4'-P energy: -34.604 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -16.752 tors. eta vs tors. theta energy: -30.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -418.885402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.885402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.885402 (E_RNA) where: Base-Base interactions energy: -280.873 where: short stacking energy: -114.877 Base-Backbone interact. energy: -0.401 local terms energy: -137.611385 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -25.428 tors. eta vs tors. theta energy: -27.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -431.736377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.736377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.736377 (E_RNA) where: Base-Base interactions energy: -292.142 where: short stacking energy: -144.335 Base-Backbone interact. energy: 0.334 local terms energy: -139.927824 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -31.509 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -28.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -365.324934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.324934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.324934 (E_RNA) where: Base-Base interactions energy: -245.204 where: short stacking energy: -92.343 Base-Backbone interact. energy: -0.424 local terms energy: -119.696738 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -16.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -338.515771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.515771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.515771 (E_RNA) where: Base-Base interactions energy: -216.093 where: short stacking energy: -115.551 Base-Backbone interact. energy: -0.616 local terms energy: -121.807468 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.175 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -24.135 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: 1 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -330.504860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.504860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.504860 (E_RNA) where: Base-Base interactions energy: -214.676 where: short stacking energy: -103.264 Base-Backbone interact. energy: 3.220 local terms energy: -119.049192 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -19.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -249.983421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.983421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983421 (E_RNA) where: Base-Base interactions energy: -137.985 where: short stacking energy: -68.168 Base-Backbone interact. energy: 0.041 local terms energy: -112.040137 where: bonds (distance) C4'-P energy: -24.780 bonds (distance) P-C4' energy: -29.336 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -14.609 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: 10, replica: 8 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -172.962728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.962728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.962728 (E_RNA) where: Base-Base interactions energy: -84.613 where: short stacking energy: -46.889 Base-Backbone interact. energy: 2.146 local terms energy: -90.495963 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -10.386 tors. eta vs tors. theta energy: 0.011 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: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -530.603924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.603924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.603924 (E_RNA) where: Base-Base interactions energy: -364.646 where: short stacking energy: -158.341 Base-Backbone interact. energy: -1.813 local terms energy: -164.145627 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -43.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -526.366120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.366120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.366120 (E_RNA) where: Base-Base interactions energy: -369.767 where: short stacking energy: -158.676 Base-Backbone interact. energy: 0.333 local terms energy: -156.932054 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -33.805 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -36.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -511.653276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.653276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.653276 (E_RNA) where: Base-Base interactions energy: -356.760 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.218 local terms energy: -154.675352 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -448.877953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.877953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.877953 (E_RNA) where: Base-Base interactions energy: -307.092 where: short stacking energy: -133.533 Base-Backbone interact. energy: -0.186 local terms energy: -141.599797 where: bonds (distance) C4'-P energy: -33.502 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -32.997 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -28.973 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: 9 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -432.547384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.547384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.547384 (E_RNA) where: Base-Base interactions energy: -291.924 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.445 local terms energy: -140.178107 where: bonds (distance) C4'-P energy: -34.950 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -18.403 tors. eta vs tors. theta energy: -27.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -375.281998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.281998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.281998 (E_RNA) where: Base-Base interactions energy: -259.228 where: short stacking energy: -107.388 Base-Backbone interact. energy: 1.461 local terms energy: -117.515209 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -18.015 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: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -347.320308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.320308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.320308 (E_RNA) where: Base-Base interactions energy: -220.798 where: short stacking energy: -109.080 Base-Backbone interact. energy: -0.865 local terms energy: -125.657820 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -19.189 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: 8, replica: 1 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -324.868775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.868775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.868775 (E_RNA) where: Base-Base interactions energy: -206.505 where: short stacking energy: -110.254 Base-Backbone interact. energy: -2.084 local terms energy: -116.280018 where: bonds (distance) C4'-P energy: -23.104 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -24.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -240.312946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.312946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.312946 (E_RNA) where: Base-Base interactions energy: -124.591 where: short stacking energy: -61.031 Base-Backbone interact. energy: 0.209 local terms energy: -115.931158 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -21.969 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: 10, replica: 8 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -193.134806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.134806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.134806 (E_RNA) where: Base-Base interactions energy: -94.514 where: short stacking energy: -50.061 Base-Backbone interact. energy: -1.525 local terms energy: -97.096224 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -21.457 flat angles P-C4'-P energy: -13.054 tors. eta vs tors. theta energy: -4.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -529.311736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.311736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.311736 (E_RNA) where: Base-Base interactions energy: -365.683 where: short stacking energy: -155.612 Base-Backbone interact. energy: -1.297 local terms energy: -162.331862 where: bonds (distance) C4'-P energy: -31.372 bonds (distance) P-C4' energy: -35.750 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -41.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -537.747004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.747004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.747004 (E_RNA) where: Base-Base interactions energy: -386.492 where: short stacking energy: -157.361 Base-Backbone interact. energy: -2.208 local terms energy: -149.046399 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -523.966013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.966013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.966013 (E_RNA) where: Base-Base interactions energy: -358.992 where: short stacking energy: -164.742 Base-Backbone interact. energy: -1.243 local terms energy: -163.730637 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -27.117 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -49.096 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: 5 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -446.492942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.492942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.492942 (E_RNA) where: Base-Base interactions energy: -306.547 where: short stacking energy: -138.765 Base-Backbone interact. energy: -2.443 local terms energy: -137.502329 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -27.815 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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -440.058843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.058843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.058843 (E_RNA) where: Base-Base interactions energy: -299.996 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.091 local terms energy: -139.971721 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -29.982 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -29.882 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: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -381.454231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.454231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.454231 (E_RNA) where: Base-Base interactions energy: -237.328 where: short stacking energy: -107.198 Base-Backbone interact. energy: -0.539 local terms energy: -143.587602 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -35.252 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -23.628 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: 1 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -351.533728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.533728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.533728 (E_RNA) where: Base-Base interactions energy: -225.120 where: short stacking energy: -95.859 Base-Backbone interact. energy: 0.523 local terms energy: -126.936566 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -33.788 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -14.882 tors. eta vs tors. theta energy: -19.684 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: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -286.069182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.069182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.069182 (E_RNA) where: Base-Base interactions energy: -169.907 where: short stacking energy: -75.161 Base-Backbone interact. energy: 1.121 local terms energy: -117.282377 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -26.777 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -19.118 tors. eta vs tors. theta energy: -13.144 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: 36 Temperature: 1.300000 Total energy: -171.975285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.975285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.975285 (E_RNA) where: Base-Base interactions energy: -71.108 where: short stacking energy: -59.254 Base-Backbone interact. energy: -0.183 local terms energy: -100.684446 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -31.702 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -10.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -192.894128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.894128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.894128 (E_RNA) where: Base-Base interactions energy: -97.633 where: short stacking energy: -61.438 Base-Backbone interact. energy: 1.067 local terms energy: -96.327621 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.106 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -8.132 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: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -536.325115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.325115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.325115 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.869 local terms energy: -164.763313 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -34.230 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -41.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -529.995418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.995418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.995418 (E_RNA) where: Base-Base interactions energy: -372.444 where: short stacking energy: -155.162 Base-Backbone interact. energy: -1.977 local terms energy: -155.575128 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -526.391626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.391626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.391626 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -169.573 Base-Backbone interact. energy: 0.086 local terms energy: -163.470218 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -45.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -481.549813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.549813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.549813 (E_RNA) where: Base-Base interactions energy: -322.716 where: short stacking energy: -130.690 Base-Backbone interact. energy: -0.415 local terms energy: -158.418653 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -36.222 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: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -416.020125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.020125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.020125 (E_RNA) where: Base-Base interactions energy: -294.947 where: short stacking energy: -130.744 Base-Backbone interact. energy: 2.781 local terms energy: -123.854257 where: bonds (distance) C4'-P energy: -15.628 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -28.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -391.002915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.002915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.002915 (E_RNA) where: Base-Base interactions energy: -263.394 where: short stacking energy: -116.620 Base-Backbone interact. energy: -1.210 local terms energy: -126.399211 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -22.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -338.460542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.460542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.460542 (E_RNA) where: Base-Base interactions energy: -212.152 where: short stacking energy: -93.282 Base-Backbone interact. energy: -0.792 local terms energy: -125.516593 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -28.500 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -21.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -302.176940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.176940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.176940 (E_RNA) where: Base-Base interactions energy: -181.554 where: short stacking energy: -102.427 Base-Backbone interact. energy: -0.208 local terms energy: -120.414833 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -23.762 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: 3 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -169.951877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.951877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.951877 (E_RNA) where: Base-Base interactions energy: -88.324 where: short stacking energy: -53.735 Base-Backbone interact. energy: 5.390 local terms energy: -87.018405 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -10.426 tors. eta vs tors. theta energy: 5.507 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: 37 Temperature: 1.350000 Total energy: -154.409753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.409753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.409753 (E_RNA) where: Base-Base interactions energy: -57.803 where: short stacking energy: -56.460 Base-Backbone interact. energy: -0.227 local terms energy: -96.379963 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -33.958 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -12.851 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -539.716995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.716995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.716995 (E_RNA) where: Base-Base interactions energy: -371.565 where: short stacking energy: -164.741 Base-Backbone interact. energy: 1.565 local terms energy: -169.717579 where: bonds (distance) C4'-P energy: -31.769 bonds (distance) P-C4' energy: -34.059 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -536.833091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.833091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.833091 (E_RNA) where: Base-Base interactions energy: -372.595 where: short stacking energy: -150.262 Base-Backbone interact. energy: -0.157 local terms energy: -164.080764 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -36.573 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -41.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -528.915687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.915687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.915687 (E_RNA) where: Base-Base interactions energy: -363.078 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.030 local terms energy: -165.807808 where: bonds (distance) C4'-P energy: -29.942 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -44.589 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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -499.003538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.003538 (E_RNA) where: Base-Base interactions energy: -343.322 where: short stacking energy: -142.790 Base-Backbone interact. energy: -1.804 local terms energy: -153.877370 where: bonds (distance) C4'-P energy: -35.590 bonds (distance) P-C4' energy: -32.813 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -422.694932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.694932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.694932 (E_RNA) where: Base-Base interactions energy: -298.102 where: short stacking energy: -136.436 Base-Backbone interact. energy: -0.456 local terms energy: -124.136280 where: bonds (distance) C4'-P energy: -22.302 bonds (distance) P-C4' energy: -24.711 flat angles C4'-P-C4' energy: -28.293 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -24.257 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: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -387.701739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.701739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.701739 (E_RNA) where: Base-Base interactions energy: -263.349 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.565 local terms energy: -123.787621 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -25.890 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -19.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -314.346430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.346430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.346430 (E_RNA) where: Base-Base interactions energy: -200.455 where: short stacking energy: -99.285 Base-Backbone interact. energy: 0.730 local terms energy: -114.620640 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -21.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -309.444953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.444953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.444953 (E_RNA) where: Base-Base interactions energy: -183.517 where: short stacking energy: -92.205 Base-Backbone interact. energy: -0.336 local terms energy: -125.592584 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -13.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -240.310581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.310581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.310581 (E_RNA) where: Base-Base interactions energy: -146.651 where: short stacking energy: -72.312 Base-Backbone interact. energy: -0.642 local terms energy: -93.017558 where: bonds (distance) C4'-P energy: -23.228 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -24.401 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -6.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -154.451539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.451539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.451539 (E_RNA) where: Base-Base interactions energy: -54.050 where: short stacking energy: -38.867 Base-Backbone interact. energy: 0.146 local terms energy: -100.547714 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -13.806 tors. eta vs tors. theta energy: -3.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -534.903619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.903619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.903619 (E_RNA) where: Base-Base interactions energy: -374.642 where: short stacking energy: -153.897 Base-Backbone interact. energy: -1.547 local terms energy: -158.714841 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -36.202 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -46.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -534.740552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.740552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.740552 (E_RNA) where: Base-Base interactions energy: -371.046 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.528 local terms energy: -163.166840 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -31.617 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -48.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -515.524579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.524579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.524579 (E_RNA) where: Base-Base interactions energy: -361.119 where: short stacking energy: -148.934 Base-Backbone interact. energy: -0.033 local terms energy: -154.372268 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -36.768 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -35.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -470.777924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.777924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.777924 (E_RNA) where: Base-Base interactions energy: -317.256 where: short stacking energy: -132.569 Base-Backbone interact. energy: -0.201 local terms energy: -153.320696 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -30.148 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: 9 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -462.166823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.166823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.166823 (E_RNA) where: Base-Base interactions energy: -320.201 where: short stacking energy: -137.671 Base-Backbone interact. energy: 1.266 local terms energy: -143.231695 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -36.060 flat angles P-C4'-P energy: -20.812 tors. eta vs tors. theta energy: -32.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -352.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.495957 (E_RNA) where: Base-Base interactions energy: -231.559 where: short stacking energy: -90.879 Base-Backbone interact. energy: -0.288 local terms energy: -120.648299 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -37.270 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -11.715 tors. eta vs tors. theta energy: -13.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -309.686519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.686519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.686519 (E_RNA) where: Base-Base interactions energy: -190.948 where: short stacking energy: -106.869 Base-Backbone interact. energy: -0.015 local terms energy: -118.723658 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.183 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: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -248.077745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.077745 (E_RNA) where: Base-Base interactions energy: -137.460 where: short stacking energy: -82.211 Base-Backbone interact. energy: -0.490 local terms energy: -110.127778 where: bonds (distance) C4'-P energy: -25.703 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -14.521 tors. eta vs tors. theta energy: -17.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -299.243116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.243116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.243116 (E_RNA) where: Base-Base interactions energy: -186.528 where: short stacking energy: -91.082 Base-Backbone interact. energy: -0.529 local terms energy: -112.186709 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.591 tors. eta vs tors. theta energy: -15.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -169.907304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.907304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.907304 (E_RNA) where: Base-Base interactions energy: -71.301 where: short stacking energy: -54.039 Base-Backbone interact. energy: -0.799 local terms energy: -97.807199 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -26.019 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.984 tors. eta vs tors. theta energy: -9.144 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -540.077226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.077226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.077226 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -155.483 Base-Backbone interact. energy: -0.815 local terms energy: -156.405523 where: bonds (distance) C4'-P energy: -32.060 bonds (distance) P-C4' energy: -31.876 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -37.102 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: 40 Temperature: 0.950000 Total energy: -537.674981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.674981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674981 (E_RNA) where: Base-Base interactions energy: -366.833 where: short stacking energy: -168.879 Base-Backbone interact. energy: -0.463 local terms energy: -170.378617 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -47.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -519.667039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.667039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.667039 (E_RNA) where: Base-Base interactions energy: -363.511 where: short stacking energy: -145.936 Base-Backbone interact. energy: -2.118 local terms energy: -154.038153 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -35.213 flat angles C4'-P-C4' energy: -34.134 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -452.657688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.657688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.657688 (E_RNA) where: Base-Base interactions energy: -317.604 where: short stacking energy: -139.287 Base-Backbone interact. energy: 0.277 local terms energy: -135.330875 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -32.050 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -25.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -373.616617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.616617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.616617 (E_RNA) where: Base-Base interactions energy: -257.435 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.091 local terms energy: -116.090525 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -19.457 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -22.478 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: 9 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -420.511693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.511693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.511693 (E_RNA) where: Base-Base interactions energy: -301.371 where: short stacking energy: -122.322 Base-Backbone interact. energy: 0.697 local terms energy: -119.838290 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -21.917 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -18.465 tors. eta vs tors. theta energy: -25.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -249.159527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.159527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.159527 (E_RNA) where: Base-Base interactions energy: -137.768 where: short stacking energy: -78.124 Base-Backbone interact. energy: -0.694 local terms energy: -110.697309 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -23.629 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -10.708 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: 1 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -260.647758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.647758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.647758 (E_RNA) where: Base-Base interactions energy: -144.894 where: short stacking energy: -76.415 Base-Backbone interact. energy: 0.496 local terms energy: -116.249258 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -11.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -339.247522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.247522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.247522 (E_RNA) where: Base-Base interactions energy: -221.608 where: short stacking energy: -107.801 Base-Backbone interact. energy: -0.369 local terms energy: -117.270537 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -22.813 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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -186.930825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.930825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.930825 (E_RNA) where: Base-Base interactions energy: -93.888 where: short stacking energy: -57.218 Base-Backbone interact. energy: -0.239 local terms energy: -92.803955 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -32.664 flat angles C4'-P-C4' energy: -24.075 flat angles P-C4'-P energy: -5.187 tors. eta vs tors. theta energy: -5.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -542.570767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.570767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.570767 (E_RNA) where: Base-Base interactions energy: -373.294 where: short stacking energy: -151.112 Base-Backbone interact. energy: -0.875 local terms energy: -168.402147 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -31.396 flat angles C4'-P-C4' energy: -36.503 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -42.290 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: 41 Temperature: 0.950000 Total energy: -538.323314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.323314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.323314 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -152.654 Base-Backbone interact. energy: -0.112 local terms energy: -166.150689 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -35.655 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -39.109 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -514.864064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864064 (E_RNA) where: Base-Base interactions energy: -348.358 where: short stacking energy: -155.265 Base-Backbone interact. energy: -1.126 local terms energy: -165.380094 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -455.742162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.742162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.742162 (E_RNA) where: Base-Base interactions energy: -314.235 where: short stacking energy: -142.627 Base-Backbone interact. energy: -0.437 local terms energy: -141.069573 where: bonds (distance) C4'-P energy: -31.210 bonds (distance) P-C4' energy: -22.505 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -26.319 tors. eta vs tors. theta energy: -29.347 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: 2 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -410.113669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.113669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.113669 (E_RNA) where: Base-Base interactions energy: -261.158 where: short stacking energy: -115.120 Base-Backbone interact. energy: -1.583 local terms energy: -147.372932 where: bonds (distance) C4'-P energy: -35.040 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -28.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -418.478301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.478301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.478301 (E_RNA) where: Base-Base interactions energy: -292.328 where: short stacking energy: -125.883 Base-Backbone interact. energy: -1.573 local terms energy: -124.576711 where: bonds (distance) C4'-P energy: -19.856 bonds (distance) P-C4' energy: -26.144 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -21.021 tors. eta vs tors. theta energy: -30.226 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: 41 Temperature: 1.200000 Total energy: -273.229050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.229050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.229050 (E_RNA) where: Base-Base interactions energy: -163.066 where: short stacking energy: -88.668 Base-Backbone interact. energy: -0.196 local terms energy: -109.967187 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -16.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -355.041416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041416 (E_RNA) where: Base-Base interactions energy: -219.315 where: short stacking energy: -92.161 Base-Backbone interact. energy: -0.964 local terms energy: -134.763070 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -36.177 flat angles C4'-P-C4' energy: -28.280 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -23.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -230.380561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.380561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.380561 (E_RNA) where: Base-Base interactions energy: -134.914 where: short stacking energy: -73.252 Base-Backbone interact. energy: 0.223 local terms energy: -95.689751 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -17.497 flat angles P-C4'-P energy: -13.890 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: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -200.634464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.634464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.634464 (E_RNA) where: Base-Base interactions energy: -109.766 where: short stacking energy: -64.376 Base-Backbone interact. energy: -0.573 local terms energy: -90.295107 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.618 flat angles C4'-P-C4' energy: -15.889 flat angles P-C4'-P energy: -13.892 tors. eta vs tors. theta energy: -5.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -536.581933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.581933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.581933 (E_RNA) where: Base-Base interactions energy: -384.095 where: short stacking energy: -153.427 Base-Backbone interact. energy: -1.522 local terms energy: -150.964796 where: bonds (distance) C4'-P energy: -25.553 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -43.645 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: 2, replica: 6 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -544.245969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.245969 (E_RNA) where: Base-Base interactions energy: -381.489 where: short stacking energy: -156.749 Base-Backbone interact. energy: -0.468 local terms energy: -162.288256 where: bonds (distance) C4'-P energy: -33.478 bonds (distance) P-C4' energy: -35.331 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -23.512 tors. eta vs tors. theta energy: -39.645 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: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -510.845135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.845135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.845135 (E_RNA) where: Base-Base interactions energy: -359.976 where: short stacking energy: -161.329 Base-Backbone interact. energy: -1.131 local terms energy: -149.738147 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -42.168 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: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -453.877938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.877938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.877938 (E_RNA) where: Base-Base interactions energy: -313.353 where: short stacking energy: -123.982 Base-Backbone interact. energy: -1.740 local terms energy: -138.785024 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -31.848 flat angles C4'-P-C4' energy: -34.736 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -415.825469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.825469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.825469 (E_RNA) where: Base-Base interactions energy: -284.401 where: short stacking energy: -131.801 Base-Backbone interact. energy: -0.127 local terms energy: -131.297250 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -25.925 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -28.398 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: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -431.183026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.183026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.183026 (E_RNA) where: Base-Base interactions energy: -276.871 where: short stacking energy: -129.701 Base-Backbone interact. energy: -1.149 local terms energy: -153.162862 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -30.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -356.214855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.214855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.214855 (E_RNA) where: Base-Base interactions energy: -236.065 where: short stacking energy: -105.484 Base-Backbone interact. energy: -0.816 local terms energy: -119.333904 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.996 flat angles C4'-P-C4' energy: -29.737 flat angles P-C4'-P energy: -18.186 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: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -234.635063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.635063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.635063 (E_RNA) where: Base-Base interactions energy: -134.871 where: short stacking energy: -86.287 Base-Backbone interact. energy: -0.425 local terms energy: -99.339775 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -19.949 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -10.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -256.237382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.237382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.237382 (E_RNA) where: Base-Base interactions energy: -152.762 where: short stacking energy: -81.531 Base-Backbone interact. energy: -0.327 local terms energy: -103.147582 where: bonds (distance) C4'-P energy: -24.911 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -13.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -221.089074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.089074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.089074 (E_RNA) where: Base-Base interactions energy: -136.280 where: short stacking energy: -78.560 Base-Backbone interact. energy: -0.518 local terms energy: -84.290769 where: bonds (distance) C4'-P energy: -14.113 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -22.375 flat angles P-C4'-P energy: -16.936 tors. eta vs tors. theta energy: -7.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -536.176704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.176704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.176704 (E_RNA) where: Base-Base interactions energy: -375.958 where: short stacking energy: -161.601 Base-Backbone interact. energy: -0.767 local terms energy: -159.451757 where: bonds (distance) C4'-P energy: -36.685 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -16.423 tors. eta vs tors. theta energy: -42.224 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: 6 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -527.695028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.695028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.695028 (E_RNA) where: Base-Base interactions energy: -365.045 where: short stacking energy: -161.483 Base-Backbone interact. energy: 0.691 local terms energy: -163.341430 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.643 tors. eta vs tors. theta energy: -44.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -527.411728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.411728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.411728 (E_RNA) where: Base-Base interactions energy: -351.813 where: short stacking energy: -172.549 Base-Backbone interact. energy: -1.896 local terms energy: -173.702229 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -36.820 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -430.364270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.364270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.364270 (E_RNA) where: Base-Base interactions energy: -290.038 where: short stacking energy: -135.278 Base-Backbone interact. energy: 0.200 local terms energy: -140.525633 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.192 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -459.753512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.753512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.753512 (E_RNA) where: Base-Base interactions energy: -315.762 where: short stacking energy: -143.682 Base-Backbone interact. energy: 0.623 local terms energy: -144.614789 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.758 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -32.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -413.363495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.363495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.363495 (E_RNA) where: Base-Base interactions energy: -289.537 where: short stacking energy: -130.652 Base-Backbone interact. energy: -1.693 local terms energy: -122.134103 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.674 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -326.580901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.580901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.580901 (E_RNA) where: Base-Base interactions energy: -202.291 where: short stacking energy: -105.960 Base-Backbone interact. energy: 1.401 local terms energy: -125.691005 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -24.046 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -25.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -270.762647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.762647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.762647 (E_RNA) where: Base-Base interactions energy: -153.206 where: short stacking energy: -95.577 Base-Backbone interact. energy: -0.482 local terms energy: -117.075052 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -28.319 flat angles P-C4'-P energy: -10.041 tors. eta vs tors. theta energy: -21.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -199.976679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976679 (E_RNA) where: Base-Base interactions energy: -96.442 where: short stacking energy: -59.441 Base-Backbone interact. energy: 0.482 local terms energy: -104.016581 where: bonds (distance) C4'-P energy: -31.982 bonds (distance) P-C4' energy: -31.188 flat angles C4'-P-C4' energy: -21.503 flat angles P-C4'-P energy: -14.300 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: 10, replica: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -220.319396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.319396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.319396 (E_RNA) where: Base-Base interactions energy: -130.854 where: short stacking energy: -61.257 Base-Backbone interact. energy: -0.274 local terms energy: -89.191390 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -13.678 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -2.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -533.583262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.583262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583262 (E_RNA) where: Base-Base interactions energy: -369.938 where: short stacking energy: -160.799 Base-Backbone interact. energy: -1.175 local terms energy: -162.470042 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -31.815 flat angles P-C4'-P energy: -25.597 tors. eta vs tors. theta energy: -39.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -532.917457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.917457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.917457 (E_RNA) where: Base-Base interactions energy: -368.984 where: short stacking energy: -155.115 Base-Backbone interact. energy: -0.322 local terms energy: -163.611637 where: bonds (distance) C4'-P energy: -34.718 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -33.059 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -510.389899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.389899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.389899 (E_RNA) where: Base-Base interactions energy: -343.256 where: short stacking energy: -151.445 Base-Backbone interact. energy: -1.727 local terms energy: -165.406473 where: bonds (distance) C4'-P energy: -34.071 bonds (distance) P-C4' energy: -33.154 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -442.300686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.300686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.300686 (E_RNA) where: Base-Base interactions energy: -285.838 where: short stacking energy: -126.398 Base-Backbone interact. energy: -1.620 local terms energy: -154.842744 where: bonds (distance) C4'-P energy: -30.260 bonds (distance) P-C4' energy: -35.617 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -35.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -435.220700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.220700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.220700 (E_RNA) where: Base-Base interactions energy: -288.307 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.993 local terms energy: -145.920469 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -34.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -427.399466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.399466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.399466 (E_RNA) where: Base-Base interactions energy: -300.172 where: short stacking energy: -127.904 Base-Backbone interact. energy: -1.310 local terms energy: -125.916999 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -23.412 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -21.282 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: 7 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -336.602562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.602562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.602562 (E_RNA) where: Base-Base interactions energy: -216.357 where: short stacking energy: -96.491 Base-Backbone interact. energy: 0.818 local terms energy: -121.063914 where: bonds (distance) C4'-P energy: -26.534 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -27.964 flat angles P-C4'-P energy: -15.148 tors. eta vs tors. theta energy: -19.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -243.427205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.427205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.427205 (E_RNA) where: Base-Base interactions energy: -131.482 where: short stacking energy: -65.950 Base-Backbone interact. energy: 1.796 local terms energy: -113.740517 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -19.317 flat angles P-C4'-P energy: -22.866 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: 9, replica: 8 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -175.497913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.497913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.497913 (E_RNA) where: Base-Base interactions energy: -81.717 where: short stacking energy: -60.374 Base-Backbone interact. energy: -0.389 local terms energy: -93.392043 where: bonds (distance) C4'-P energy: -20.486 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -13.556 tors. eta vs tors. theta energy: -4.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -192.026744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.026744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.026744 (E_RNA) where: Base-Base interactions energy: -94.764 where: short stacking energy: -56.445 Base-Backbone interact. energy: -1.020 local terms energy: -96.243730 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -32.156 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -1.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -533.670759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.670759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.670759 (E_RNA) where: Base-Base interactions energy: -374.006 where: short stacking energy: -166.128 Base-Backbone interact. energy: -0.735 local terms energy: -158.930236 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -522.214560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.214560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.214560 (E_RNA) where: Base-Base interactions energy: -362.288 where: short stacking energy: -151.172 Base-Backbone interact. energy: -2.552 local terms energy: -157.374474 where: bonds (distance) C4'-P energy: -34.859 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -510.284530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.284530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.284530 (E_RNA) where: Base-Base interactions energy: -354.379 where: short stacking energy: -156.262 Base-Backbone interact. energy: -0.253 local terms energy: -155.653176 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -44.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -447.574115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.574115 (E_RNA) where: Base-Base interactions energy: -309.496 where: short stacking energy: -139.099 Base-Backbone interact. energy: -0.570 local terms energy: -137.507977 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: -30.910 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: 45 Temperature: 1.100000 Total energy: -435.849576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.849576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.849576 (E_RNA) where: Base-Base interactions energy: -299.904 where: short stacking energy: -127.716 Base-Backbone interact. energy: -0.223 local terms energy: -135.722627 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -26.531 flat angles C4'-P-C4' energy: -32.683 flat angles P-C4'-P energy: -14.432 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -405.266924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.266924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.266924 (E_RNA) where: Base-Base interactions energy: -280.069 where: short stacking energy: -121.100 Base-Backbone interact. energy: 0.960 local terms energy: -126.157373 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -25.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -341.968854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.968854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.968854 (E_RNA) where: Base-Base interactions energy: -209.465 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.446 local terms energy: -132.057679 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -27.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -250.898142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.898142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.898142 (E_RNA) where: Base-Base interactions energy: -135.120 where: short stacking energy: -80.732 Base-Backbone interact. energy: -1.014 local terms energy: -114.764395 where: bonds (distance) C4'-P energy: -27.530 bonds (distance) P-C4' energy: -31.003 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.134 tors. eta vs tors. theta energy: -10.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -182.989245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.989245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.989245 (E_RNA) where: Base-Base interactions energy: -73.707 where: short stacking energy: -62.852 Base-Backbone interact. energy: -0.675 local terms energy: -108.607681 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -19.261 tors. eta vs tors. theta energy: -12.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -145.372605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.372605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.372605 (E_RNA) where: Base-Base interactions energy: -59.365 where: short stacking energy: -57.196 Base-Backbone interact. energy: 1.798 local terms energy: -87.804994 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -21.601 flat angles C4'-P-C4' energy: -19.529 flat angles P-C4'-P energy: -16.608 tors. eta vs tors. theta energy: -2.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -546.835900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.835900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.835900 (E_RNA) where: Base-Base interactions energy: -380.495 where: short stacking energy: -169.247 Base-Backbone interact. energy: -1.579 local terms energy: -164.762733 where: bonds (distance) C4'-P energy: -33.486 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -34.244 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -42.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -534.415967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.415967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.415967 (E_RNA) where: Base-Base interactions energy: -384.288 where: short stacking energy: -161.426 Base-Backbone interact. energy: -1.020 local terms energy: -149.107656 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -41.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -510.247192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.247192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247192 (E_RNA) where: Base-Base interactions energy: -344.586 where: short stacking energy: -149.227 Base-Backbone interact. energy: -0.523 local terms energy: -165.138197 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -36.069 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -43.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -464.263003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.263003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.263003 (E_RNA) where: Base-Base interactions energy: -310.476 where: short stacking energy: -146.135 Base-Backbone interact. energy: -0.022 local terms energy: -153.764725 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -37.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -382.109886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.109886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.109886 (E_RNA) where: Base-Base interactions energy: -260.927 where: short stacking energy: -108.377 Base-Backbone interact. energy: -1.064 local terms energy: -120.118669 where: bonds (distance) C4'-P energy: -27.364 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -35.617 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -19.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -408.338596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.338596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.338596 (E_RNA) where: Base-Base interactions energy: -262.352 where: short stacking energy: -113.873 Base-Backbone interact. energy: -1.014 local terms energy: -144.972314 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -34.242 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -29.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -336.171793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.171793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.171793 (E_RNA) where: Base-Base interactions energy: -197.057 where: short stacking energy: -110.552 Base-Backbone interact. energy: -0.110 local terms energy: -139.004759 where: bonds (distance) C4'-P energy: -29.314 bonds (distance) P-C4' energy: -28.415 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -26.320 tors. eta vs tors. theta energy: -25.952 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -241.037475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.037475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.037475 (E_RNA) where: Base-Base interactions energy: -134.214 where: short stacking energy: -69.624 Base-Backbone interact. energy: 0.133 local terms energy: -106.955713 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -21.175 flat angles P-C4'-P energy: -13.941 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: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -164.128676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.128676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.128676 (E_RNA) where: Base-Base interactions energy: -69.600 where: short stacking energy: -50.047 Base-Backbone interact. energy: -0.583 local terms energy: -93.945799 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -20.836 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -4.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -155.857260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.857260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.857260 (E_RNA) where: Base-Base interactions energy: -71.379 where: short stacking energy: -51.525 Base-Backbone interact. energy: 0.485 local terms energy: -84.963330 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -13.662 tors. eta vs tors. theta energy: 3.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -547.147393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.147393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147393 (E_RNA) where: Base-Base interactions energy: -388.827 where: short stacking energy: -159.524 Base-Backbone interact. energy: 2.338 local terms energy: -160.658738 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -41.414 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -39.031 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -525.900812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900812 (E_RNA) where: Base-Base interactions energy: -374.071 where: short stacking energy: -152.949 Base-Backbone interact. energy: 0.028 local terms energy: -151.857783 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -510.230767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230767 (E_RNA) where: Base-Base interactions energy: -351.796 where: short stacking energy: -158.845 Base-Backbone interact. energy: -0.378 local terms energy: -158.056607 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -36.455 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -44.827 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: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -453.921650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.921650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.921650 (E_RNA) where: Base-Base interactions energy: -302.029 where: short stacking energy: -139.388 Base-Backbone interact. energy: -2.252 local terms energy: -149.640843 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -32.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -399.329967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.329967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.329967 (E_RNA) where: Base-Base interactions energy: -278.569 where: short stacking energy: -117.715 Base-Backbone interact. energy: -1.279 local terms energy: -119.481946 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -22.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -410.838928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.838928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.838928 (E_RNA) where: Base-Base interactions energy: -282.004 where: short stacking energy: -121.567 Base-Backbone interact. energy: -2.448 local terms energy: -126.387505 where: bonds (distance) C4'-P energy: -28.558 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -20.265 tors. eta vs tors. theta energy: -22.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -349.606837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.606837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.606837 (E_RNA) where: Base-Base interactions energy: -214.257 where: short stacking energy: -109.380 Base-Backbone interact. energy: 0.826 local terms energy: -136.175829 where: bonds (distance) C4'-P energy: -35.047 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -16.836 tors. eta vs tors. theta energy: -23.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -264.962280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.962280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.962280 (E_RNA) where: Base-Base interactions energy: -147.775 where: short stacking energy: -88.376 Base-Backbone interact. energy: 1.609 local terms energy: -118.796187 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -18.824 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: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -168.801638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.801638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.801638 (E_RNA) where: Base-Base interactions energy: -58.770 where: short stacking energy: -53.436 Base-Backbone interact. energy: -0.406 local terms energy: -109.625295 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -30.903 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: -10.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -151.153955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.153955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.153955 (E_RNA) where: Base-Base interactions energy: -52.882 where: short stacking energy: -51.217 Base-Backbone interact. energy: -0.296 local terms energy: -97.975727 where: bonds (distance) C4'-P energy: -30.931 bonds (distance) P-C4' energy: -29.747 flat angles C4'-P-C4' energy: -19.833 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -0.423 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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -537.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911603 (E_RNA) where: Base-Base interactions energy: -375.807 where: short stacking energy: -162.857 Base-Backbone interact. energy: -2.880 local terms energy: -159.224563 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -38.017 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -540.021220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.021220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.021220 (E_RNA) where: Base-Base interactions energy: -376.122 where: short stacking energy: -157.034 Base-Backbone interact. energy: -1.250 local terms energy: -162.649377 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -42.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -511.373447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373447 (E_RNA) where: Base-Base interactions energy: -349.242 where: short stacking energy: -154.950 Base-Backbone interact. energy: -0.007 local terms energy: -162.124366 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -45.104 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -454.587384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.587384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.587384 (E_RNA) where: Base-Base interactions energy: -311.156 where: short stacking energy: -136.492 Base-Backbone interact. energy: 0.197 local terms energy: -143.628527 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -31.661 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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -438.591772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.591772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.591772 (E_RNA) where: Base-Base interactions energy: -308.820 where: short stacking energy: -137.945 Base-Backbone interact. energy: 3.066 local terms energy: -132.838493 where: bonds (distance) C4'-P energy: -22.130 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -409.923029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.923029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.923029 (E_RNA) where: Base-Base interactions energy: -284.743 where: short stacking energy: -119.350 Base-Backbone interact. energy: -0.827 local terms energy: -124.352514 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -338.181639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.181639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.181639 (E_RNA) where: Base-Base interactions energy: -208.084 where: short stacking energy: -88.305 Base-Backbone interact. energy: -0.044 local terms energy: -130.054143 where: bonds (distance) C4'-P energy: -32.511 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -20.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -278.398444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.398444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.398444 (E_RNA) where: Base-Base interactions energy: -157.352 where: short stacking energy: -84.899 Base-Backbone interact. energy: -1.133 local terms energy: -119.913389 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -18.171 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -165.033930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.033930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.033930 (E_RNA) where: Base-Base interactions energy: -73.839 where: short stacking energy: -58.511 Base-Backbone interact. energy: -0.614 local terms energy: -90.580687 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -33.810 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -7.836 tors. eta vs tors. theta energy: 2.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -190.098894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.098894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.098894 (E_RNA) where: Base-Base interactions energy: -101.558 where: short stacking energy: -53.662 Base-Backbone interact. energy: -0.315 local terms energy: -88.226085 where: bonds (distance) C4'-P energy: -13.434 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -7.499 tors. eta vs tors. theta energy: -8.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -531.284704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.284704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.284704 (E_RNA) where: Base-Base interactions energy: -372.759 where: short stacking energy: -153.312 Base-Backbone interact. energy: -1.579 local terms energy: -156.947456 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -30.470 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -37.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -528.783686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.783686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.783686 (E_RNA) where: Base-Base interactions energy: -368.741 where: short stacking energy: -155.443 Base-Backbone interact. energy: -0.321 local terms energy: -159.721825 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -40.446 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: 4 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -520.590737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590737 (E_RNA) where: Base-Base interactions energy: -359.186 where: short stacking energy: -157.828 Base-Backbone interact. energy: -1.856 local terms energy: -159.548377 where: bonds (distance) C4'-P energy: -34.108 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -42.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -452.551851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.551851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.551851 (E_RNA) where: Base-Base interactions energy: -309.520 where: short stacking energy: -135.012 Base-Backbone interact. energy: -2.363 local terms energy: -140.669089 where: bonds (distance) C4'-P energy: -25.686 bonds (distance) P-C4' energy: -30.849 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -31.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -463.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.409665 (E_RNA) where: Base-Base interactions energy: -324.269 where: short stacking energy: -133.174 Base-Backbone interact. energy: -0.521 local terms energy: -138.618900 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -382.301660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.301660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.301660 (E_RNA) where: Base-Base interactions energy: -257.466 where: short stacking energy: -111.311 Base-Backbone interact. energy: -0.368 local terms energy: -124.467425 where: bonds (distance) C4'-P energy: -23.578 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -30.700 flat angles P-C4'-P energy: -16.594 tors. eta vs tors. theta energy: -24.160 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: 49 Temperature: 1.200000 Total energy: -363.061799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.061799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.061799 (E_RNA) where: Base-Base interactions energy: -232.629 where: short stacking energy: -100.791 Base-Backbone interact. energy: -0.055 local terms energy: -130.377893 where: bonds (distance) C4'-P energy: -25.310 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.741 flat angles P-C4'-P energy: -14.993 tors. eta vs tors. theta energy: -28.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -262.069462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.069462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.069462 (E_RNA) where: Base-Base interactions energy: -159.346 where: short stacking energy: -81.772 Base-Backbone interact. energy: 4.965 local terms energy: -107.689174 where: bonds (distance) C4'-P energy: -16.936 bonds (distance) P-C4' energy: -29.669 flat angles C4'-P-C4' energy: -26.494 flat angles P-C4'-P energy: -17.300 tors. eta vs tors. theta energy: -17.290 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: 8 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -151.455506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.455506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.455506 (E_RNA) where: Base-Base interactions energy: -45.784 where: short stacking energy: -41.508 Base-Backbone interact. energy: -2.337 local terms energy: -103.333705 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: 0.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -245.531355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.531355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.531355 (E_RNA) where: Base-Base interactions energy: -146.672 where: short stacking energy: -78.802 Base-Backbone interact. energy: -0.810 local terms energy: -98.049596 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -22.312 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -10.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -535.161112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.161112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.161112 (E_RNA) where: Base-Base interactions energy: -370.551 where: short stacking energy: -162.339 Base-Backbone interact. energy: -1.254 local terms energy: -163.356396 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -36.074 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -43.430 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: 2, replica: 6 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -524.151763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.151763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151763 (E_RNA) where: Base-Base interactions energy: -361.184 where: short stacking energy: -147.600 Base-Backbone interact. energy: -0.952 local terms energy: -162.016055 where: bonds (distance) C4'-P energy: -29.169 bonds (distance) P-C4' energy: -36.378 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -39.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -514.016070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.016070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.016070 (E_RNA) where: Base-Base interactions energy: -347.074 where: short stacking energy: -169.221 Base-Backbone interact. energy: -1.095 local terms energy: -165.846344 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -36.498 flat angles P-C4'-P energy: -22.148 tors. eta vs tors. theta energy: -45.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -447.802788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.802788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.802788 (E_RNA) where: Base-Base interactions energy: -309.865 where: short stacking energy: -133.574 Base-Backbone interact. energy: 0.515 local terms energy: -138.452053 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -27.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -391.061877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.061877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.061877 (E_RNA) where: Base-Base interactions energy: -255.950 where: short stacking energy: -115.640 Base-Backbone interact. energy: 0.902 local terms energy: -136.014038 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -33.033 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -28.662 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -410.334047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.334047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.334047 (E_RNA) where: Base-Base interactions energy: -295.401 where: short stacking energy: -106.226 Base-Backbone interact. energy: -0.250 local terms energy: -114.682980 where: bonds (distance) C4'-P energy: -24.552 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -23.624 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -25.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -403.789733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.789733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.789733 (E_RNA) where: Base-Base interactions energy: -262.213 where: short stacking energy: -120.304 Base-Backbone interact. energy: -0.924 local terms energy: -140.652290 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -29.948 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: 1 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -276.110332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.110332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.110332 (E_RNA) where: Base-Base interactions energy: -167.611 where: short stacking energy: -108.893 Base-Backbone interact. energy: 0.216 local terms energy: -108.716221 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -20.083 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: 9, replica: 3 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -355.389035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.389035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.389035 (E_RNA) where: Base-Base interactions energy: -240.454 where: short stacking energy: -107.002 Base-Backbone interact. energy: -0.982 local terms energy: -113.952565 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -13.169 tors. eta vs tors. theta energy: -22.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -165.327750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.327750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.327750 (E_RNA) where: Base-Base interactions energy: -74.019 where: short stacking energy: -61.984 Base-Backbone interact. energy: -0.383 local terms energy: -90.925308 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -27.163 flat angles P-C4'-P energy: -16.021 tors. eta vs tors. theta energy: -3.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -538.771543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.771543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.771543 (E_RNA) where: Base-Base interactions energy: -365.656 where: short stacking energy: -161.733 Base-Backbone interact. energy: -0.674 local terms energy: -172.441437 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -35.496 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -43.070 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: 4 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -522.972120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.972120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.972120 (E_RNA) where: Base-Base interactions energy: -362.648 where: short stacking energy: -164.773 Base-Backbone interact. energy: -0.566 local terms energy: -159.758566 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.815 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -44.844 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: 51 Temperature: 1.000000 Total energy: -517.548954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.548954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548954 (E_RNA) where: Base-Base interactions energy: -369.338 where: short stacking energy: -160.683 Base-Backbone interact. energy: -1.129 local terms energy: -147.082229 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -36.214 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: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -462.904605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.904605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.904605 (E_RNA) where: Base-Base interactions energy: -309.115 where: short stacking energy: -141.756 Base-Backbone interact. energy: -1.614 local terms energy: -152.175753 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -35.360 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -33.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -378.749993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.749993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.749993 (E_RNA) where: Base-Base interactions energy: -257.843 where: short stacking energy: -117.808 Base-Backbone interact. energy: -1.139 local terms energy: -119.768482 where: bonds (distance) C4'-P energy: -26.523 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -21.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -406.909064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.909064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.909064 (E_RNA) where: Base-Base interactions energy: -281.865 where: short stacking energy: -116.152 Base-Backbone interact. energy: 3.059 local terms energy: -128.103036 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -21.237 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -28.490 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: 7, replica: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -397.948759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.948759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.948759 (E_RNA) where: Base-Base interactions energy: -262.660 where: short stacking energy: -130.360 Base-Backbone interact. energy: -1.322 local terms energy: -133.967153 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -13.336 tors. eta vs tors. theta energy: -33.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -358.440945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.440945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.440945 (E_RNA) where: Base-Base interactions energy: -234.314 where: short stacking energy: -95.094 Base-Backbone interact. energy: 0.270 local terms energy: -124.396837 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.678 tors. eta vs tors. theta energy: -19.860 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: 1 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -255.799604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.799604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.799604 (E_RNA) where: Base-Base interactions energy: -157.427 where: short stacking energy: -78.666 Base-Backbone interact. energy: -0.676 local terms energy: -97.695932 where: bonds (distance) C4'-P energy: -29.416 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -23.270 flat angles P-C4'-P energy: -10.463 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: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -245.802650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.802650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.802650 (E_RNA) where: Base-Base interactions energy: -139.738 where: short stacking energy: -64.004 Base-Backbone interact. energy: -0.395 local terms energy: -105.669542 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -27.496 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -4.046 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: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -525.818184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.818184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.818184 (E_RNA) where: Base-Base interactions energy: -366.995 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.677 local terms energy: -158.146105 where: bonds (distance) C4'-P energy: -31.538 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -41.291 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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -533.605099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.605099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.605099 (E_RNA) where: Base-Base interactions energy: -358.423 where: short stacking energy: -165.645 Base-Backbone interact. energy: -0.811 local terms energy: -174.371411 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -37.158 flat angles C4'-P-C4' energy: -35.912 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -531.626551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.626551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.626551 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -161.362 Base-Backbone interact. energy: -0.768 local terms energy: -153.101075 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -23.275 tors. eta vs tors. theta energy: -40.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -457.720570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.720570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.720570 (E_RNA) where: Base-Base interactions energy: -306.157 where: short stacking energy: -135.367 Base-Backbone interact. energy: -1.572 local terms energy: -149.991805 where: bonds (distance) C4'-P energy: -27.403 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -24.707 tors. eta vs tors. theta energy: -35.349 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -448.403877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.403877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403877 (E_RNA) where: Base-Base interactions energy: -305.275 where: short stacking energy: -129.532 Base-Backbone interact. energy: -0.388 local terms energy: -142.741472 where: bonds (distance) C4'-P energy: -33.948 bonds (distance) P-C4' energy: -30.768 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -17.466 tors. eta vs tors. theta energy: -31.873 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: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -385.501888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.501888 (E_RNA) where: Base-Base interactions energy: -238.217 where: short stacking energy: -114.493 Base-Backbone interact. energy: -0.542 local terms energy: -146.743546 where: bonds (distance) C4'-P energy: -30.682 bonds (distance) P-C4' energy: -35.215 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -27.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -410.808070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.808070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.808070 (E_RNA) where: Base-Base interactions energy: -283.531 where: short stacking energy: -112.043 Base-Backbone interact. energy: -0.522 local terms energy: -126.755327 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -34.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -383.353218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.353218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.353218 (E_RNA) where: Base-Base interactions energy: -251.679 where: short stacking energy: -122.418 Base-Backbone interact. energy: -0.477 local terms energy: -131.197141 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -26.421 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: 8 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -275.864296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.864296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.864296 (E_RNA) where: Base-Base interactions energy: -187.166 where: short stacking energy: -78.765 Base-Backbone interact. energy: -1.153 local terms energy: -87.545475 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -16.134 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -7.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -213.115799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.115799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.115799 (E_RNA) where: Base-Base interactions energy: -112.809 where: short stacking energy: -64.752 Base-Backbone interact. energy: 0.508 local terms energy: -100.814855 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -16.879 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -530.294001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.294001 (E_RNA) where: Base-Base interactions energy: -364.880 where: short stacking energy: -159.748 Base-Backbone interact. energy: -0.916 local terms energy: -164.497992 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -42.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -523.583889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.583889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.583889 (E_RNA) where: Base-Base interactions energy: -360.116 where: short stacking energy: -145.660 Base-Backbone interact. energy: -0.734 local terms energy: -162.734038 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -34.775 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -41.582 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: 6 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -519.315308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.315308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.315308 (E_RNA) where: Base-Base interactions energy: -374.004 where: short stacking energy: -158.158 Base-Backbone interact. energy: 1.011 local terms energy: -146.322534 where: bonds (distance) C4'-P energy: -23.428 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -34.211 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: 9 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -452.817028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.817028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.817028 (E_RNA) where: Base-Base interactions energy: -310.358 where: short stacking energy: -131.731 Base-Backbone interact. energy: -1.108 local terms energy: -141.351155 where: bonds (distance) C4'-P energy: -21.110 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -24.063 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -426.654711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.654711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.654711 (E_RNA) where: Base-Base interactions energy: -284.491 where: short stacking energy: -114.325 Base-Backbone interact. energy: 0.438 local terms energy: -142.601533 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -35.100 flat angles C4'-P-C4' energy: -34.129 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -30.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -408.754360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.754360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.754360 (E_RNA) where: Base-Base interactions energy: -278.357 where: short stacking energy: -128.787 Base-Backbone interact. energy: -0.296 local terms energy: -130.101056 where: bonds (distance) C4'-P energy: -28.268 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -28.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -355.131144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.131144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.131144 (E_RNA) where: Base-Base interactions energy: -222.134 where: short stacking energy: -106.129 Base-Backbone interact. energy: -0.160 local terms energy: -132.837772 where: bonds (distance) C4'-P energy: -26.657 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -19.282 tors. eta vs tors. theta energy: -21.085 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: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -365.535715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.535715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.535715 (E_RNA) where: Base-Base interactions energy: -224.154 where: short stacking energy: -113.427 Base-Backbone interact. energy: -0.129 local terms energy: -141.253127 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -16.660 tors. eta vs tors. theta energy: -32.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -362.279880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.279880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.279880 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -98.917 Base-Backbone interact. energy: -0.751 local terms energy: -123.586465 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -18.737 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -238.501248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.501248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.501248 (E_RNA) where: Base-Base interactions energy: -144.334 where: short stacking energy: -76.357 Base-Backbone interact. energy: 1.275 local terms energy: -95.442057 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -28.359 flat angles P-C4'-P energy: -14.992 tors. eta vs tors. theta energy: -6.521 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: 54 Temperature: 0.900000 Total energy: -521.991318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.991318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.991318 (E_RNA) where: Base-Base interactions energy: -367.513 where: short stacking energy: -172.757 Base-Backbone interact. energy: 1.693 local terms energy: -156.171117 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -26.168 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -44.057 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: 54 Temperature: 0.950000 Total energy: -520.488660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.488660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.488660 (E_RNA) where: Base-Base interactions energy: -366.306 where: short stacking energy: -149.028 Base-Backbone interact. energy: -0.340 local terms energy: -153.842263 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -31.806 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -522.934000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.934000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.934000 (E_RNA) where: Base-Base interactions energy: -372.807 where: short stacking energy: -169.534 Base-Backbone interact. energy: -1.857 local terms energy: -148.269386 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -47.329 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: 9 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -449.928595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.928595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.928595 (E_RNA) where: Base-Base interactions energy: -312.743 where: short stacking energy: -125.707 Base-Backbone interact. energy: -1.888 local terms energy: -135.297461 where: bonds (distance) C4'-P energy: -22.958 bonds (distance) P-C4' energy: -32.198 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -19.810 tors. eta vs tors. theta energy: -29.436 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -429.836982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.836982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.836982 (E_RNA) where: Base-Base interactions energy: -296.431 where: short stacking energy: -119.229 Base-Backbone interact. energy: -0.320 local terms energy: -133.086845 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -21.143 tors. eta vs tors. theta energy: -20.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -432.125129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.125129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.125129 (E_RNA) where: Base-Base interactions energy: -285.052 where: short stacking energy: -139.932 Base-Backbone interact. energy: -0.071 local terms energy: -147.002543 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -33.721 flat angles C4'-P-C4' energy: -26.005 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -36.270 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: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -357.403323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.403323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.403323 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -110.766 Base-Backbone interact. energy: -0.222 local terms energy: -132.169446 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -28.211 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -23.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -340.448554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.448554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.448554 (E_RNA) where: Base-Base interactions energy: -202.057 where: short stacking energy: -104.209 Base-Backbone interact. energy: -1.088 local terms energy: -137.303691 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -20.090 tors. eta vs tors. theta energy: -24.310 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: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -392.151745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.151745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.151745 (E_RNA) where: Base-Base interactions energy: -255.959 where: short stacking energy: -105.904 Base-Backbone interact. energy: -0.645 local terms energy: -135.547581 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -29.660 flat angles C4'-P-C4' energy: -30.367 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: -23.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -224.306471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.306471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.306471 (E_RNA) where: Base-Base interactions energy: -122.711 where: short stacking energy: -72.864 Base-Backbone interact. energy: -0.317 local terms energy: -101.277542 where: bonds (distance) C4'-P energy: -16.661 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -14.771 tors. eta vs tors. theta energy: -12.347 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: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -525.217577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.217577 (E_RNA) where: Base-Base interactions energy: -354.942 where: short stacking energy: -158.119 Base-Backbone interact. energy: -0.057 local terms energy: -170.218367 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -37.613 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -45.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -525.187046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.187046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.187046 (E_RNA) where: Base-Base interactions energy: -371.998 where: short stacking energy: -153.492 Base-Backbone interact. energy: 0.998 local terms energy: -154.186641 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -36.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -508.481499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.481499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.481499 (E_RNA) where: Base-Base interactions energy: -359.035 where: short stacking energy: -141.715 Base-Backbone interact. energy: -0.225 local terms energy: -149.221970 where: bonds (distance) C4'-P energy: -29.656 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -34.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -457.421333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.421333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.421333 (E_RNA) where: Base-Base interactions energy: -323.785 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.203 local terms energy: -133.433426 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.204 tors. eta vs tors. theta energy: -30.247 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -433.100229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.100229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.100229 (E_RNA) where: Base-Base interactions energy: -307.295 where: short stacking energy: -121.970 Base-Backbone interact. energy: -1.945 local terms energy: -123.860372 where: bonds (distance) C4'-P energy: -18.144 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -430.073113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.073113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.073113 (E_RNA) where: Base-Base interactions energy: -283.838 where: short stacking energy: -129.601 Base-Backbone interact. energy: 2.533 local terms energy: -148.768509 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -33.697 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: 5 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -350.876989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.876989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.876989 (E_RNA) where: Base-Base interactions energy: -233.465 where: short stacking energy: -95.805 Base-Backbone interact. energy: 0.268 local terms energy: -117.679622 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -16.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -406.004176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.004176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.004176 (E_RNA) where: Base-Base interactions energy: -280.960 where: short stacking energy: -116.707 Base-Backbone interact. energy: -0.478 local terms energy: -124.565999 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -28.647 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -26.647 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: 7 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -355.361798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.361798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.361798 (E_RNA) where: Base-Base interactions energy: -235.942 where: short stacking energy: -113.955 Base-Backbone interact. energy: -0.110 local terms energy: -119.310316 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -24.851 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -31.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -175.867322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.867322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.867322 (E_RNA) where: Base-Base interactions energy: -85.929 where: short stacking energy: -48.362 Base-Backbone interact. energy: 0.342 local terms energy: -90.279653 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -23.759 flat angles P-C4'-P energy: -12.223 tors. eta vs tors. theta energy: 0.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -532.642115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.642115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.642115 (E_RNA) where: Base-Base interactions energy: -373.280 where: short stacking energy: -164.253 Base-Backbone interact. energy: -0.079 local terms energy: -159.283335 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -34.313 flat angles C4'-P-C4' energy: -36.866 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -41.060 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: 6 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -534.597731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.597731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.597731 (E_RNA) where: Base-Base interactions energy: -381.664 where: short stacking energy: -157.584 Base-Backbone interact. energy: -0.694 local terms energy: -152.239375 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -37.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -522.482408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.482408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.482408 (E_RNA) where: Base-Base interactions energy: -367.476 where: short stacking energy: -152.563 Base-Backbone interact. energy: -0.795 local terms energy: -154.211813 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -31.023 flat angles C4'-P-C4' energy: -34.758 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.100 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: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -459.096698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.096698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.096698 (E_RNA) where: Base-Base interactions energy: -324.634 where: short stacking energy: -141.314 Base-Backbone interact. energy: -1.416 local terms energy: -133.046668 where: bonds (distance) C4'-P energy: -25.476 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -15.173 tors. eta vs tors. theta energy: -32.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -418.837229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.837229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.837229 (E_RNA) where: Base-Base interactions energy: -285.295 where: short stacking energy: -116.490 Base-Backbone interact. energy: -0.362 local terms energy: -133.179748 where: bonds (distance) C4'-P energy: -30.172 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -19.975 tors. eta vs tors. theta energy: -26.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -416.260076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.260076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.260076 (E_RNA) where: Base-Base interactions energy: -284.398 where: short stacking energy: -117.564 Base-Backbone interact. energy: -0.512 local terms energy: -131.349957 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -22.960 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -27.322 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -464.889621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.889621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.889621 (E_RNA) where: Base-Base interactions energy: -326.951 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.537 local terms energy: -137.401640 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -33.450 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: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -320.466534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.466534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.466534 (E_RNA) where: Base-Base interactions energy: -195.738 where: short stacking energy: -94.593 Base-Backbone interact. energy: -0.204 local terms energy: -124.524329 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -15.011 tors. eta vs tors. theta energy: -19.062 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: 7 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -306.792893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.792893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.792893 (E_RNA) where: Base-Base interactions energy: -194.350 where: short stacking energy: -102.507 Base-Backbone interact. energy: -0.054 local terms energy: -112.389856 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -27.926 flat angles C4'-P-C4' energy: -23.912 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -22.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -166.783996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.783996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.783996 (E_RNA) where: Base-Base interactions energy: -75.272 where: short stacking energy: -56.491 Base-Backbone interact. energy: 3.128 local terms energy: -94.639880 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -29.718 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -528.103687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.103687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.103687 (E_RNA) where: Base-Base interactions energy: -366.106 where: short stacking energy: -156.405 Base-Backbone interact. energy: -0.153 local terms energy: -161.844175 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -44.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -528.352290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.352290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.352290 (E_RNA) where: Base-Base interactions energy: -372.959 where: short stacking energy: -156.464 Base-Backbone interact. energy: -1.079 local terms energy: -154.313385 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -31.212 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -39.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -506.662177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.662177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.662177 (E_RNA) where: Base-Base interactions energy: -361.113 where: short stacking energy: -131.838 Base-Backbone interact. energy: -0.992 local terms energy: -144.557335 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -15.807 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -460.663320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.663320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.663320 (E_RNA) where: Base-Base interactions energy: -310.719 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.445 local terms energy: -149.499671 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -417.602198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.602198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.602198 (E_RNA) where: Base-Base interactions energy: -283.717 where: short stacking energy: -137.763 Base-Backbone interact. energy: 3.537 local terms energy: -137.422662 where: bonds (distance) C4'-P energy: -20.532 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -31.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -434.917921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.917921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.917921 (E_RNA) where: Base-Base interactions energy: -299.900 where: short stacking energy: -130.132 Base-Backbone interact. energy: -0.074 local terms energy: -134.944210 where: bonds (distance) C4'-P energy: -25.616 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -32.137 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: 7, replica: 2 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -385.694557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.694557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.694557 (E_RNA) where: Base-Base interactions energy: -283.579 where: short stacking energy: -108.256 Base-Backbone interact. energy: 0.995 local terms energy: -103.110557 where: bonds (distance) C4'-P energy: -18.368 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -15.345 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: 8, replica: 5 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -315.170622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.170622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.170622 (E_RNA) where: Base-Base interactions energy: -190.133 where: short stacking energy: -88.724 Base-Backbone interact. energy: -0.985 local terms energy: -124.052654 where: bonds (distance) C4'-P energy: -20.415 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -21.572 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: 9, replica: 7 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -308.009219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.009219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.009219 (E_RNA) where: Base-Base interactions energy: -191.642 where: short stacking energy: -98.540 Base-Backbone interact. energy: 0.987 local terms energy: -117.354755 where: bonds (distance) C4'-P energy: -31.883 bonds (distance) P-C4' energy: -20.487 flat angles C4'-P-C4' energy: -21.723 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -22.865 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: 57 Temperature: 1.350000 Total energy: -159.181518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.181518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.181518 (E_RNA) where: Base-Base interactions energy: -86.225 where: short stacking energy: -59.661 Base-Backbone interact. energy: -0.435 local terms energy: -72.520652 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -20.169 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -8.740 tors. eta vs tors. theta energy: 4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -538.548565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.548565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.548565 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -158.598 Base-Backbone interact. energy: -0.327 local terms energy: -166.643311 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -46.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -519.853591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.853591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.853591 (E_RNA) where: Base-Base interactions energy: -344.655 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.473 local terms energy: -174.725956 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -31.969 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -48.106 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: 58 Temperature: 1.000000 Total energy: -516.343946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343946 (E_RNA) where: Base-Base interactions energy: -356.343 where: short stacking energy: -146.994 Base-Backbone interact. energy: 3.319 local terms energy: -163.319838 where: bonds (distance) C4'-P energy: -30.730 bonds (distance) P-C4' energy: -34.357 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -464.372059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.372059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.372059 (E_RNA) where: Base-Base interactions energy: -304.906 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.393 local terms energy: -159.073408 where: bonds (distance) C4'-P energy: -32.057 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -23.293 tors. eta vs tors. theta energy: -39.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -450.907394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.907394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.907394 (E_RNA) where: Base-Base interactions energy: -305.822 where: short stacking energy: -128.461 Base-Backbone interact. energy: 0.891 local terms energy: -145.976239 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -426.898231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.898231 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -138.309 Base-Backbone interact. energy: -0.679 local terms energy: -132.881315 where: bonds (distance) C4'-P energy: -22.577 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -14.349 tors. eta vs tors. theta energy: -31.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -400.104657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.104657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.104657 (E_RNA) where: Base-Base interactions energy: -275.481 where: short stacking energy: -110.599 Base-Backbone interact. energy: -2.227 local terms energy: -122.396731 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -338.133843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.133843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.133843 (E_RNA) where: Base-Base interactions energy: -211.310 where: short stacking energy: -108.773 Base-Backbone interact. energy: -0.716 local terms energy: -126.107793 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -16.388 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: 9, replica: 7 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -301.956716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.956716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.956716 (E_RNA) where: Base-Base interactions energy: -182.233 where: short stacking energy: -93.618 Base-Backbone interact. energy: -0.528 local terms energy: -119.195470 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.468 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: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -158.780543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.780543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.780543 (E_RNA) where: Base-Base interactions energy: -75.508 where: short stacking energy: -57.837 Base-Backbone interact. energy: 1.433 local terms energy: -84.705735 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -8.459 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: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -540.943958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.943958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.943958 (E_RNA) where: Base-Base interactions energy: -382.315 where: short stacking energy: -165.255 Base-Backbone interact. energy: -0.194 local terms energy: -158.434745 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -537.917001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.917001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.917001 (E_RNA) where: Base-Base interactions energy: -368.230 where: short stacking energy: -162.254 Base-Backbone interact. energy: -0.391 local terms energy: -169.295965 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -35.367 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -38.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -514.430696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.430696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.430696 (E_RNA) where: Base-Base interactions energy: -341.773 where: short stacking energy: -154.149 Base-Backbone interact. energy: -0.765 local terms energy: -171.892647 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -50.515 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: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -475.287268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.287268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.287268 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -141.712 Base-Backbone interact. energy: -0.674 local terms energy: -149.879188 where: bonds (distance) C4'-P energy: -33.461 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -34.283 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: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -461.441355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.441355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.441355 (E_RNA) where: Base-Base interactions energy: -322.161 where: short stacking energy: -149.188 Base-Backbone interact. energy: -0.944 local terms energy: -138.336535 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -22.991 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -37.452 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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -424.534301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.534301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.534301 (E_RNA) where: Base-Base interactions energy: -275.074 where: short stacking energy: -131.498 Base-Backbone interact. energy: -0.823 local terms energy: -148.637791 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -368.714319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.714319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.714319 (E_RNA) where: Base-Base interactions energy: -249.589 where: short stacking energy: -109.112 Base-Backbone interact. energy: -0.204 local terms energy: -118.921519 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -19.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -344.625566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.625566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.625566 (E_RNA) where: Base-Base interactions energy: -226.642 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.502 local terms energy: -117.481694 where: bonds (distance) C4'-P energy: -21.733 bonds (distance) P-C4' energy: -33.994 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -18.624 tors. eta vs tors. theta energy: -21.667 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: 59 Temperature: 1.300000 Total energy: -312.365534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.365534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.365534 (E_RNA) where: Base-Base interactions energy: -191.046 where: short stacking energy: -94.494 Base-Backbone interact. energy: -1.096 local terms energy: -120.223053 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -25.268 flat angles P-C4'-P energy: -18.859 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: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -138.697568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.697568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.697568 (E_RNA) where: Base-Base interactions energy: -48.414 where: short stacking energy: -43.932 Base-Backbone interact. energy: -0.837 local terms energy: -89.446548 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -14.595 tors. eta vs tors. theta energy: 6.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -535.509042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.509042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.509042 (E_RNA) where: Base-Base interactions energy: -367.831 where: short stacking energy: -163.778 Base-Backbone interact. energy: -0.297 local terms energy: -167.381707 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -38.131 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -48.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -526.162965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.162965 (E_RNA) where: Base-Base interactions energy: -388.484 where: short stacking energy: -153.475 Base-Backbone interact. energy: -0.413 local terms energy: -137.265905 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -23.959 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -36.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -526.756061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.756061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.756061 (E_RNA) where: Base-Base interactions energy: -355.799 where: short stacking energy: -166.248 Base-Backbone interact. energy: -0.027 local terms energy: -170.930358 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -47.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -503.560593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.560593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.560593 (E_RNA) where: Base-Base interactions energy: -351.100 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.319 local terms energy: -152.141225 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -21.846 tors. eta vs tors. theta energy: -35.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -456.468113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.468113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.468113 (E_RNA) where: Base-Base interactions energy: -316.891 where: short stacking energy: -135.565 Base-Backbone interact. energy: -1.420 local terms energy: -138.156832 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -32.760 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -31.518 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: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -445.275655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.275655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.275655 (E_RNA) where: Base-Base interactions energy: -308.191 where: short stacking energy: -137.544 Base-Backbone interact. energy: -0.485 local terms energy: -136.598857 where: bonds (distance) C4'-P energy: -27.354 bonds (distance) P-C4' energy: -23.885 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -33.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -355.554638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.554638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.554638 (E_RNA) where: Base-Base interactions energy: -231.765 where: short stacking energy: -107.075 Base-Backbone interact. energy: -0.648 local terms energy: -123.141673 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -19.941 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: 2 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -396.997526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.997526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.997526 (E_RNA) where: Base-Base interactions energy: -274.887 where: short stacking energy: -112.920 Base-Backbone interact. energy: -0.703 local terms energy: -121.407530 where: bonds (distance) C4'-P energy: -20.453 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -14.656 tors. eta vs tors. theta energy: -23.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -328.733405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.733405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.733405 (E_RNA) where: Base-Base interactions energy: -210.060 where: short stacking energy: -107.025 Base-Backbone interact. energy: -0.158 local terms energy: -118.514895 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -17.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -149.033175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.033175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.033175 (E_RNA) where: Base-Base interactions energy: -55.234 where: short stacking energy: -47.721 Base-Backbone interact. energy: 1.093 local terms energy: -94.892451 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -19.860 flat angles P-C4'-P energy: -15.523 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: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -540.965827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.965827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.965827 (E_RNA) where: Base-Base interactions energy: -380.362 where: short stacking energy: -147.829 Base-Backbone interact. energy: 0.057 local terms energy: -160.661284 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -32.578 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -40.262 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: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -531.982633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.982633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.982633 (E_RNA) where: Base-Base interactions energy: -363.682 where: short stacking energy: -168.984 Base-Backbone interact. energy: -0.070 local terms energy: -168.230613 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -34.440 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -51.346 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: 6 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -517.249945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249945 (E_RNA) where: Base-Base interactions energy: -370.463 where: short stacking energy: -146.824 Base-Backbone interact. energy: -0.279 local terms energy: -146.507361 where: bonds (distance) C4'-P energy: -30.196 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -502.928864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.928864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.928864 (E_RNA) where: Base-Base interactions energy: -347.944 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.594 local terms energy: -154.390866 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -27.141 flat angles C4'-P-C4' energy: -40.222 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -39.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -459.627423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.627423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.627423 (E_RNA) where: Base-Base interactions energy: -312.879 where: short stacking energy: -135.713 Base-Backbone interact. energy: -2.709 local terms energy: -144.039373 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -30.852 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: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -422.585944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.585944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.585944 (E_RNA) where: Base-Base interactions energy: -283.711 where: short stacking energy: -130.355 Base-Backbone interact. energy: -0.661 local terms energy: -138.214080 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -23.871 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -338.895528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.895528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.895528 (E_RNA) where: Base-Base interactions energy: -212.133 where: short stacking energy: -108.260 Base-Backbone interact. energy: -1.342 local terms energy: -125.420832 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.896 flat angles C4'-P-C4' energy: -30.832 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -21.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -397.367554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.367554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.367554 (E_RNA) where: Base-Base interactions energy: -277.207 where: short stacking energy: -112.780 Base-Backbone interact. energy: 1.261 local terms energy: -121.420785 where: bonds (distance) C4'-P energy: -17.659 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -28.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -314.883101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.883101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.883101 (E_RNA) where: Base-Base interactions energy: -198.381 where: short stacking energy: -99.918 Base-Backbone interact. energy: 0.277 local terms energy: -116.778493 where: bonds (distance) C4'-P energy: -22.941 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -22.756 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -21.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -162.502384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.502384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.502384 (E_RNA) where: Base-Base interactions energy: -79.939 where: short stacking energy: -54.660 Base-Backbone interact. energy: -0.278 local terms energy: -82.285194 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -20.365 flat angles P-C4'-P energy: -8.161 tors. eta vs tors. theta energy: -4.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -543.956555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.956555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.956555 (E_RNA) where: Base-Base interactions energy: -365.694 where: short stacking energy: -174.933 Base-Backbone interact. energy: -2.611 local terms energy: -175.651524 where: bonds (distance) C4'-P energy: -35.476 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -36.915 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -540.411368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.411368 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -153.358 Base-Backbone interact. energy: 0.471 local terms energy: -164.379804 where: bonds (distance) C4'-P energy: -35.379 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -35.572 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -42.969 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: 62 Temperature: 1.000000 Total energy: -526.309390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.309390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.309390 (E_RNA) where: Base-Base interactions energy: -374.858 where: short stacking energy: -150.806 Base-Backbone interact. energy: -2.276 local terms energy: -149.174967 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.695 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: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -497.347331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.347331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.347331 (E_RNA) where: Base-Base interactions energy: -340.796 where: short stacking energy: -146.353 Base-Backbone interact. energy: -2.877 local terms energy: -153.674589 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -16.898 tors. eta vs tors. theta energy: -41.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -464.109165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.109165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.109165 (E_RNA) where: Base-Base interactions energy: -332.003 where: short stacking energy: -130.964 Base-Backbone interact. energy: -0.091 local terms energy: -132.015603 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -21.409 flat angles C4'-P-C4' energy: -33.148 flat angles P-C4'-P energy: -11.965 tors. eta vs tors. theta energy: -37.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -419.447056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.447056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.447056 (E_RNA) where: Base-Base interactions energy: -284.005 where: short stacking energy: -141.925 Base-Backbone interact. energy: -0.325 local terms energy: -135.116313 where: bonds (distance) C4'-P energy: -29.056 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -24.573 flat angles P-C4'-P energy: -21.817 tors. eta vs tors. theta energy: -34.216 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: 2 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -390.905011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.905011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.905011 (E_RNA) where: Base-Base interactions energy: -273.546 where: short stacking energy: -115.235 Base-Backbone interact. energy: 0.543 local terms energy: -117.901619 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -9.759 tors. eta vs tors. theta energy: -24.060 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: 8, replica: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -330.950594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.950594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.950594 (E_RNA) where: Base-Base interactions energy: -213.808 where: short stacking energy: -113.217 Base-Backbone interact. energy: 0.356 local terms energy: -117.498333 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -16.545 tors. eta vs tors. theta energy: -20.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -292.474867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.474867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.474867 (E_RNA) where: Base-Base interactions energy: -165.118 where: short stacking energy: -94.960 Base-Backbone interact. energy: -0.802 local terms energy: -126.554494 where: bonds (distance) C4'-P energy: -22.971 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -24.634 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -29.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -149.273985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.273985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.273985 (E_RNA) where: Base-Base interactions energy: -70.502 where: short stacking energy: -48.359 Base-Backbone interact. energy: -0.694 local terms energy: -78.078293 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -2.037 tors. eta vs tors. theta energy: 6.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -532.787415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.787415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.787415 (E_RNA) where: Base-Base interactions energy: -368.785 where: short stacking energy: -169.849 Base-Backbone interact. energy: -0.061 local terms energy: -163.940955 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -34.221 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -43.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -544.956944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.956944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.956944 (E_RNA) where: Base-Base interactions energy: -384.756 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.079 local terms energy: -160.122546 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -23.224 tors. eta vs tors. theta energy: -39.800 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -522.191634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.191634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.191634 (E_RNA) where: Base-Base interactions energy: -373.725 where: short stacking energy: -146.196 Base-Backbone interact. energy: -0.779 local terms energy: -147.687470 where: bonds (distance) C4'-P energy: -19.351 bonds (distance) P-C4' energy: -34.948 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -35.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -498.255777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.255777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255777 (E_RNA) where: Base-Base interactions energy: -339.083 where: short stacking energy: -143.985 Base-Backbone interact. energy: -1.278 local terms energy: -157.894536 where: bonds (distance) C4'-P energy: -29.606 bonds (distance) P-C4' energy: -30.465 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -37.751 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: 9 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -437.251277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.251277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.251277 (E_RNA) where: Base-Base interactions energy: -299.284 where: short stacking energy: -138.807 Base-Backbone interact. energy: -0.791 local terms energy: -137.175864 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -21.703 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -16.536 tors. eta vs tors. theta energy: -34.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -389.694712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.694712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.694712 (E_RNA) where: Base-Base interactions energy: -267.962 where: short stacking energy: -119.084 Base-Backbone interact. energy: -0.340 local terms energy: -121.392857 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -34.115 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -25.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -413.157306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.157306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.157306 (E_RNA) where: Base-Base interactions energy: -280.665 where: short stacking energy: -128.604 Base-Backbone interact. energy: -0.876 local terms energy: -131.616532 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.283 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -349.475631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.475631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.475631 (E_RNA) where: Base-Base interactions energy: -224.886 where: short stacking energy: -108.602 Base-Backbone interact. energy: -0.897 local terms energy: -123.692804 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -29.146 flat angles P-C4'-P energy: -23.830 tors. eta vs tors. theta energy: -27.203 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: 9, replica: 5 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -318.401649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.401649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.401649 (E_RNA) where: Base-Base interactions energy: -199.428 where: short stacking energy: -100.775 Base-Backbone interact. energy: 3.762 local terms energy: -122.735982 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.040 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -14.496 tors. eta vs tors. theta energy: -22.052 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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -216.876977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.876977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.876977 (E_RNA) where: Base-Base interactions energy: -129.056 where: short stacking energy: -77.435 Base-Backbone interact. energy: 3.079 local terms energy: -90.899933 where: bonds (distance) C4'-P energy: -18.585 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -19.131 flat angles P-C4'-P energy: -14.140 tors. eta vs tors. theta energy: -9.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -558.855226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.855226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.855226 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -161.292 Base-Backbone interact. energy: 0.257 local terms energy: -171.303456 where: bonds (distance) C4'-P energy: -34.740 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -43.511 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: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -516.490301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.490301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.490301 (E_RNA) where: Base-Base interactions energy: -345.622 where: short stacking energy: -161.695 Base-Backbone interact. energy: -0.500 local terms energy: -170.368111 where: bonds (distance) C4'-P energy: -32.707 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -43.711 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: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -524.240174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.240174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.240174 (E_RNA) where: Base-Base interactions energy: -359.903 where: short stacking energy: -151.123 Base-Backbone interact. energy: -0.460 local terms energy: -163.877083 where: bonds (distance) C4'-P energy: -35.641 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -34.337 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -42.643 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: 4, replica: 8 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -499.775121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.775121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.775121 (E_RNA) where: Base-Base interactions energy: -361.982 where: short stacking energy: -147.062 Base-Backbone interact. energy: -0.771 local terms energy: -137.022887 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -31.521 flat angles C4'-P-C4' energy: -24.402 flat angles P-C4'-P energy: -12.737 tors. eta vs tors. theta energy: -39.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -442.827195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.827195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.827195 (E_RNA) where: Base-Base interactions energy: -301.784 where: short stacking energy: -129.757 Base-Backbone interact. energy: -0.661 local terms energy: -140.382466 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -33.933 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -23.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -400.664327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.664327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.664327 (E_RNA) where: Base-Base interactions energy: -299.688 where: short stacking energy: -138.914 Base-Backbone interact. energy: -0.152 local terms energy: -100.824459 where: bonds (distance) C4'-P energy: -14.983 bonds (distance) P-C4' energy: -23.535 flat angles C4'-P-C4' energy: -19.944 flat angles P-C4'-P energy: -15.365 tors. eta vs tors. theta energy: -26.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -408.800722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.800722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.800722 (E_RNA) where: Base-Base interactions energy: -277.006 where: short stacking energy: -132.836 Base-Backbone interact. energy: -0.646 local terms energy: -131.148520 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.493 flat angles P-C4'-P energy: -15.337 tors. eta vs tors. theta energy: -32.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -369.372939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.372939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.372939 (E_RNA) where: Base-Base interactions energy: -239.931 where: short stacking energy: -127.380 Base-Backbone interact. energy: 0.314 local terms energy: -129.755723 where: bonds (distance) C4'-P energy: -21.323 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -26.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -314.935811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.935811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.935811 (E_RNA) where: Base-Base interactions energy: -205.413 where: short stacking energy: -109.415 Base-Backbone interact. energy: -0.629 local terms energy: -108.893550 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -25.281 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -22.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -171.621071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.621071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.621071 (E_RNA) where: Base-Base interactions energy: -73.368 where: short stacking energy: -45.205 Base-Backbone interact. energy: -1.868 local terms energy: -96.385514 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -22.272 flat angles P-C4'-P energy: -20.565 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: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -547.249845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.249845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.249845 (E_RNA) where: Base-Base interactions energy: -388.131 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.430 local terms energy: -158.689016 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -35.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -516.337146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.337146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.337146 (E_RNA) where: Base-Base interactions energy: -353.075 where: short stacking energy: -150.503 Base-Backbone interact. energy: -1.782 local terms energy: -161.479581 where: bonds (distance) C4'-P energy: -25.487 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -38.524 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -41.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -516.622198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.622198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.622198 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -159.736 Base-Backbone interact. energy: -0.033 local terms energy: -163.674869 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -24.756 tors. eta vs tors. theta energy: -40.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -541.568621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.568621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.568621 (E_RNA) where: Base-Base interactions energy: -373.994 where: short stacking energy: -163.340 Base-Backbone interact. energy: -2.455 local terms energy: -165.119796 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.722 flat angles C4'-P-C4' energy: -37.345 flat angles P-C4'-P energy: -28.777 tors. eta vs tors. theta energy: -43.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -427.467951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.467951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.467951 (E_RNA) where: Base-Base interactions energy: -295.886 where: short stacking energy: -125.319 Base-Backbone interact. energy: 1.260 local terms energy: -132.842174 where: bonds (distance) C4'-P energy: -33.319 bonds (distance) P-C4' energy: -32.787 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -14.015 tors. eta vs tors. theta energy: -21.596 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: 3 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -433.818338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.818338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818338 (E_RNA) where: Base-Base interactions energy: -293.394 where: short stacking energy: -118.532 Base-Backbone interact. energy: -1.271 local terms energy: -139.153508 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -27.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -391.359440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.359440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.359440 (E_RNA) where: Base-Base interactions energy: -274.433 where: short stacking energy: -118.836 Base-Backbone interact. energy: -0.309 local terms energy: -116.616918 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -23.140 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -410.723297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.723297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.723297 (E_RNA) where: Base-Base interactions energy: -276.509 where: short stacking energy: -142.992 Base-Backbone interact. energy: -0.099 local terms energy: -134.115204 where: bonds (distance) C4'-P energy: -22.126 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -24.975 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -38.662 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: 5 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -338.052308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.052308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.052308 (E_RNA) where: Base-Base interactions energy: -229.442 where: short stacking energy: -107.812 Base-Backbone interact. energy: -0.032 local terms energy: -108.578097 where: bonds (distance) C4'-P energy: -17.288 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -16.212 tors. eta vs tors. theta energy: -26.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -151.213176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.213176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.213176 (E_RNA) where: Base-Base interactions energy: -67.686 where: short stacking energy: -60.222 Base-Backbone interact. energy: 0.595 local terms energy: -84.121327 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -20.493 flat angles C4'-P-C4' energy: -16.853 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -7.012 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: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -552.657896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.657896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.657896 (E_RNA) where: Base-Base interactions energy: -385.650 where: short stacking energy: -158.943 Base-Backbone interact. energy: 0.112 local terms energy: -167.119179 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -32.327 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -508.607887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.607887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.607887 (E_RNA) where: Base-Base interactions energy: -366.960 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.898 local terms energy: -140.749786 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.238 flat angles C4'-P-C4' energy: -28.575 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -33.713 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: 66 Temperature: 1.000000 Total energy: -543.073766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.073766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.073766 (E_RNA) where: Base-Base interactions energy: -371.258 where: short stacking energy: -161.256 Base-Backbone interact. energy: -1.712 local terms energy: -170.103453 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -32.642 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -43.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -499.708687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.708687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.708687 (E_RNA) where: Base-Base interactions energy: -340.038 where: short stacking energy: -147.740 Base-Backbone interact. energy: -0.206 local terms energy: -159.464775 where: bonds (distance) C4'-P energy: -30.173 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -41.973 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: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -464.343195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.343195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.343195 (E_RNA) where: Base-Base interactions energy: -327.933 where: short stacking energy: -142.684 Base-Backbone interact. energy: -2.019 local terms energy: -134.391161 where: bonds (distance) C4'-P energy: -29.988 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -31.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -434.745542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.745542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.745542 (E_RNA) where: Base-Base interactions energy: -315.026 where: short stacking energy: -121.351 Base-Backbone interact. energy: -1.463 local terms energy: -118.256233 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -20.755 flat angles P-C4'-P energy: -17.640 tors. eta vs tors. theta energy: -28.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -392.644349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.644349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.644349 (E_RNA) where: Base-Base interactions energy: -278.826 where: short stacking energy: -138.186 Base-Backbone interact. energy: 2.088 local terms energy: -115.906183 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -22.649 flat angles P-C4'-P energy: -14.904 tors. eta vs tors. theta energy: -32.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -353.424106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.424106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.424106 (E_RNA) where: Base-Base interactions energy: -241.993 where: short stacking energy: -99.053 Base-Backbone interact. energy: -0.202 local terms energy: -111.229150 where: bonds (distance) C4'-P energy: -24.715 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -21.900 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: 9, replica: 5 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -324.691397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.691397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.691397 (E_RNA) where: Base-Base interactions energy: -212.018 where: short stacking energy: -105.432 Base-Backbone interact. energy: 0.329 local terms energy: -113.002174 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -27.325 flat angles C4'-P-C4' energy: -33.813 flat angles P-C4'-P energy: -12.235 tors. eta vs tors. theta energy: -15.682 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -158.457715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.457715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.457715 (E_RNA) where: Base-Base interactions energy: -74.002 where: short stacking energy: -57.399 Base-Backbone interact. energy: -0.483 local terms energy: -83.972580 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -12.957 tors. eta vs tors. theta energy: 1.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -548.549439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.549439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.549439 (E_RNA) where: Base-Base interactions energy: -391.612 where: short stacking energy: -163.549 Base-Backbone interact. energy: -2.907 local terms energy: -154.030285 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -37.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -550.531712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.531712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.531712 (E_RNA) where: Base-Base interactions energy: -394.459 where: short stacking energy: -172.854 Base-Backbone interact. energy: 1.995 local terms energy: -158.067501 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -26.885 flat angles C4'-P-C4' energy: -33.665 flat angles P-C4'-P energy: -22.174 tors. eta vs tors. theta energy: -45.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -489.856540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.856540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.856540 (E_RNA) where: Base-Base interactions energy: -345.963 where: short stacking energy: -135.831 Base-Backbone interact. energy: -0.522 local terms energy: -143.372276 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -505.954967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.954967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.954967 (E_RNA) where: Base-Base interactions energy: -336.592 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.854 local terms energy: -168.508436 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -43.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -463.694808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.694808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.694808 (E_RNA) where: Base-Base interactions energy: -318.520 where: short stacking energy: -141.648 Base-Backbone interact. energy: -1.639 local terms energy: -143.536097 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.633 tors. eta vs tors. theta energy: -31.268 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: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -426.587726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.587726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.587726 (E_RNA) where: Base-Base interactions energy: -295.794 where: short stacking energy: -117.153 Base-Backbone interact. energy: -1.068 local terms energy: -129.725246 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -30.921 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: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -388.050370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.050370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.050370 (E_RNA) where: Base-Base interactions energy: -266.042 where: short stacking energy: -129.597 Base-Backbone interact. energy: -0.173 local terms energy: -121.835533 where: bonds (distance) C4'-P energy: -24.191 bonds (distance) P-C4' energy: -28.192 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -9.356 tors. eta vs tors. theta energy: -31.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -340.518445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.518445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.518445 (E_RNA) where: Base-Base interactions energy: -215.312 where: short stacking energy: -93.027 Base-Backbone interact. energy: -0.577 local terms energy: -124.629390 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -17.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -368.732294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.732294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.732294 (E_RNA) where: Base-Base interactions energy: -264.442 where: short stacking energy: -112.496 Base-Backbone interact. energy: -1.336 local terms energy: -102.954137 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -29.523 flat angles C4'-P-C4' energy: -19.921 flat angles P-C4'-P energy: -16.778 tors. eta vs tors. theta energy: -23.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -156.252728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.252728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.252728 (E_RNA) where: Base-Base interactions energy: -59.868 where: short stacking energy: -52.633 Base-Backbone interact. energy: -0.899 local terms energy: -95.486002 where: bonds (distance) C4'-P energy: -18.023 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -15.422 tors. eta vs tors. theta energy: -8.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -555.815931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.815931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.815931 (E_RNA) where: Base-Base interactions energy: -396.542 where: short stacking energy: -160.276 Base-Backbone interact. energy: -2.322 local terms energy: -156.952293 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -27.747 tors. eta vs tors. theta energy: -41.707 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: 68 Temperature: 0.950000 Total energy: -549.179809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.179809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.179809 (E_RNA) where: Base-Base interactions energy: -384.826 where: short stacking energy: -159.534 Base-Backbone interact. energy: -0.211 local terms energy: -164.142622 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -42.368 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: 3, replica: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -509.100484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.100484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.100484 (E_RNA) where: Base-Base interactions energy: -351.354 where: short stacking energy: -155.912 Base-Backbone interact. energy: -1.520 local terms energy: -156.225928 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -37.062 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -40.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -485.430855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.430855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.430855 (E_RNA) where: Base-Base interactions energy: -335.382 where: short stacking energy: -138.358 Base-Backbone interact. energy: -1.505 local terms energy: -148.543480 where: bonds (distance) C4'-P energy: -34.207 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -17.389 tors. eta vs tors. theta energy: -34.228 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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -433.641578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.641578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.641578 (E_RNA) where: Base-Base interactions energy: -312.151 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.738 local terms energy: -120.751879 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -7.351 tors. eta vs tors. theta energy: -24.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -441.344088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.344088 (E_RNA) where: Base-Base interactions energy: -306.708 where: short stacking energy: -127.787 Base-Backbone interact. energy: 1.276 local terms energy: -135.912440 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -27.617 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -30.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -357.727019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.727019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.727019 (E_RNA) where: Base-Base interactions energy: -229.868 where: short stacking energy: -115.553 Base-Backbone interact. energy: -0.112 local terms energy: -127.747006 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -25.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -372.182520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.182520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.182520 (E_RNA) where: Base-Base interactions energy: -238.228 where: short stacking energy: -117.746 Base-Backbone interact. energy: -0.692 local terms energy: -133.262905 where: bonds (distance) C4'-P energy: -25.999 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -33.376 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -25.922 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: 5 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -360.022670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.022670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.022670 (E_RNA) where: Base-Base interactions energy: -235.293 where: short stacking energy: -94.390 Base-Backbone interact. energy: -1.618 local terms energy: -123.111177 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -24.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -168.778186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.778186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.778186 (E_RNA) where: Base-Base interactions energy: -87.791 where: short stacking energy: -77.201 Base-Backbone interact. energy: -0.955 local terms energy: -80.031808 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -20.103 flat angles P-C4'-P energy: -11.544 tors. eta vs tors. theta energy: -2.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -553.395799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.395799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.395799 (E_RNA) where: Base-Base interactions energy: -394.767 where: short stacking energy: -160.483 Base-Backbone interact. energy: 0.318 local terms energy: -158.947331 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -35.111 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -24.595 tors. eta vs tors. theta energy: -36.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -554.394705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.394705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.394705 (E_RNA) where: Base-Base interactions energy: -393.648 where: short stacking energy: -172.255 Base-Backbone interact. energy: -2.138 local terms energy: -158.607944 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -36.396 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -43.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -506.071979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.071979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.071979 (E_RNA) where: Base-Base interactions energy: -339.520 where: short stacking energy: -162.207 Base-Backbone interact. energy: -0.020 local terms energy: -166.532223 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -36.565 flat angles P-C4'-P energy: -25.202 tors. eta vs tors. theta energy: -46.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -448.899906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.899906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.899906 (E_RNA) where: Base-Base interactions energy: -309.586 where: short stacking energy: -130.902 Base-Backbone interact. energy: 0.729 local terms energy: -140.042927 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -28.805 flat angles C4'-P-C4' energy: -32.867 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -32.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -485.999370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.999370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.999370 (E_RNA) where: Base-Base interactions energy: -342.492 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.515 local terms energy: -142.992142 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -32.923 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -458.260084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.260084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.260084 (E_RNA) where: Base-Base interactions energy: -309.674 where: short stacking energy: -140.130 Base-Backbone interact. energy: -0.543 local terms energy: -148.043420 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -39.570 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: 7, replica: 2 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -360.860846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.860846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.860846 (E_RNA) where: Base-Base interactions energy: -239.987 where: short stacking energy: -109.837 Base-Backbone interact. energy: -0.091 local terms energy: -120.783248 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -25.201 flat angles P-C4'-P energy: -21.391 tors. eta vs tors. theta energy: -21.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -418.203659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.203659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.203659 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -130.124 Base-Backbone interact. energy: -0.794 local terms energy: -131.096528 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -10.887 tors. eta vs tors. theta energy: -25.938 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: 69 Temperature: 1.300000 Total energy: -346.657993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.657993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.657993 (E_RNA) where: Base-Base interactions energy: -219.135 where: short stacking energy: -118.456 Base-Backbone interact. energy: -0.296 local terms energy: -127.226894 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -31.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -150.132971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.132971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.132971 (E_RNA) where: Base-Base interactions energy: -47.636 where: short stacking energy: -31.549 Base-Backbone interact. energy: 0.686 local terms energy: -103.182704 where: bonds (distance) C4'-P energy: -33.270 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: 1.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -561.000652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.000652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.000652 (E_RNA) where: Base-Base interactions energy: -385.063 where: short stacking energy: -175.271 Base-Backbone interact. energy: -0.050 local terms energy: -175.887540 where: bonds (distance) C4'-P energy: -32.703 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -36.782 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -47.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -548.083539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.083539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.083539 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -164.476 Base-Backbone interact. energy: -1.547 local terms energy: -168.270725 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -34.072 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.641 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -519.199680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.199680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.199680 (E_RNA) where: Base-Base interactions energy: -358.465 where: short stacking energy: -157.035 Base-Backbone interact. energy: -1.422 local terms energy: -159.311964 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -39.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -455.594687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.594687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.594687 (E_RNA) where: Base-Base interactions energy: -320.531 where: short stacking energy: -121.326 Base-Backbone interact. energy: -3.105 local terms energy: -131.958637 where: bonds (distance) C4'-P energy: -32.968 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -27.289 flat angles P-C4'-P energy: -11.944 tors. eta vs tors. theta energy: -29.026 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: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -490.556514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.556514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.556514 (E_RNA) where: Base-Base interactions energy: -336.005 where: short stacking energy: -142.629 Base-Backbone interact. energy: -1.295 local terms energy: -153.256649 where: bonds (distance) C4'-P energy: -35.372 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -14.714 tors. eta vs tors. theta energy: -40.381 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: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -454.063265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.063265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.063265 (E_RNA) where: Base-Base interactions energy: -312.239 where: short stacking energy: -129.626 Base-Backbone interact. energy: -0.361 local terms energy: -141.463243 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -33.078 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -17.793 tors. eta vs tors. theta energy: -35.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -440.443503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.443503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.443503 (E_RNA) where: Base-Base interactions energy: -312.612 where: short stacking energy: -133.989 Base-Backbone interact. energy: -1.287 local terms energy: -126.544279 where: bonds (distance) C4'-P energy: -20.163 bonds (distance) P-C4' energy: -11.456 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -32.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -374.311103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.311103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.311103 (E_RNA) where: Base-Base interactions energy: -250.612 where: short stacking energy: -105.040 Base-Backbone interact. energy: -0.201 local terms energy: -123.497417 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -25.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -346.463767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.463767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.463767 (E_RNA) where: Base-Base interactions energy: -224.534 where: short stacking energy: -109.664 Base-Backbone interact. energy: -0.142 local terms energy: -121.786913 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -28.717 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -185.673055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.673055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.673055 (E_RNA) where: Base-Base interactions energy: -75.062 where: short stacking energy: -53.745 Base-Backbone interact. energy: -0.305 local terms energy: -110.306345 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.729 tors. eta vs tors. theta energy: -10.417 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -573.729701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.729701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.729701 (E_RNA) where: Base-Base interactions energy: -398.883 where: short stacking energy: -180.512 Base-Backbone interact. energy: -1.419 local terms energy: -173.426998 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -34.120 flat angles C4'-P-C4' energy: -38.787 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -49.479 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -518.353578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.353578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.353578 (E_RNA) where: Base-Base interactions energy: -349.295 where: short stacking energy: -160.238 Base-Backbone interact. energy: -0.331 local terms energy: -168.727404 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -33.836 flat angles C4'-P-C4' energy: -39.172 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -43.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -525.620353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.620353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620353 (E_RNA) where: Base-Base interactions energy: -376.759 where: short stacking energy: -158.396 Base-Backbone interact. energy: -1.693 local terms energy: -147.169283 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -28.391 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -477.821553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.821553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.821553 (E_RNA) where: Base-Base interactions energy: -334.984 where: short stacking energy: -143.226 Base-Backbone interact. energy: -3.937 local terms energy: -138.900877 where: bonds (distance) C4'-P energy: -31.914 bonds (distance) P-C4' energy: -28.359 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -445.573803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.573803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.573803 (E_RNA) where: Base-Base interactions energy: -315.179 where: short stacking energy: -116.097 Base-Backbone interact. energy: -0.870 local terms energy: -129.525000 where: bonds (distance) C4'-P energy: -29.409 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.296 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: 6, replica: 5 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -465.431238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.431238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.431238 (E_RNA) where: Base-Base interactions energy: -320.038 where: short stacking energy: -142.964 Base-Backbone interact. energy: -0.255 local terms energy: -145.138912 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -18.163 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -431.618648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.618648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.618648 (E_RNA) where: Base-Base interactions energy: -297.018 where: short stacking energy: -119.161 Base-Backbone interact. energy: -0.551 local terms energy: -134.049022 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -22.509 tors. eta vs tors. theta energy: -25.486 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -341.474340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.474340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.474340 (E_RNA) where: Base-Base interactions energy: -224.834 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.384 local terms energy: -116.256764 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -33.247 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -17.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -340.517199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.517199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.517199 (E_RNA) where: Base-Base interactions energy: -221.064 where: short stacking energy: -102.470 Base-Backbone interact. energy: -0.681 local terms energy: -118.772461 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -24.235 flat angles C4'-P-C4' energy: -20.758 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -26.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -181.183681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.183681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.183681 (E_RNA) where: Base-Base interactions energy: -85.233 where: short stacking energy: -38.417 Base-Backbone interact. energy: -0.325 local terms energy: -95.625858 where: bonds (distance) C4'-P energy: -19.414 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -1.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -563.356841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.356841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.356841 (E_RNA) where: Base-Base interactions energy: -396.753 where: short stacking energy: -169.579 Base-Backbone interact. energy: -2.430 local terms energy: -164.174436 where: bonds (distance) C4'-P energy: -27.927 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -45.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -532.113342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.113342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.113342 (E_RNA) where: Base-Base interactions energy: -353.779 where: short stacking energy: -162.168 Base-Backbone interact. energy: -1.788 local terms energy: -176.546196 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -32.008 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -529.113229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.113229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.113229 (E_RNA) where: Base-Base interactions energy: -371.273 where: short stacking energy: -162.826 Base-Backbone interact. energy: 1.087 local terms energy: -158.927147 where: bonds (distance) C4'-P energy: -33.780 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -40.428 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -475.691119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.691119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.691119 (E_RNA) where: Base-Base interactions energy: -349.695 where: short stacking energy: -130.222 Base-Backbone interact. energy: -1.414 local terms energy: -124.581920 where: bonds (distance) C4'-P energy: -34.052 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -10.344 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -492.111136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.111136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.111136 (E_RNA) where: Base-Base interactions energy: -350.660 where: short stacking energy: -162.005 Base-Backbone interact. energy: -0.051 local terms energy: -141.400655 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -436.635976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.635976 (E_RNA) where: Base-Base interactions energy: -302.421 where: short stacking energy: -128.877 Base-Backbone interact. energy: -0.425 local terms energy: -133.789262 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -20.891 tors. eta vs tors. theta energy: -27.462 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -415.902788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.902788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.902788 (E_RNA) where: Base-Base interactions energy: -285.956 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.572 local terms energy: -129.374157 where: bonds (distance) C4'-P energy: -27.554 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -24.613 flat angles P-C4'-P energy: -19.070 tors. eta vs tors. theta energy: -30.141 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -369.271221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.271221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.271221 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -113.569 Base-Backbone interact. energy: -0.291 local terms energy: -129.985200 where: bonds (distance) C4'-P energy: -22.006 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -25.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -352.533342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.533342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.533342 (E_RNA) where: Base-Base interactions energy: -222.157 where: short stacking energy: -99.488 Base-Backbone interact. energy: -0.212 local terms energy: -130.164207 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -24.509 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -157.660010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.660010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.660010 (E_RNA) where: Base-Base interactions energy: -72.622 where: short stacking energy: -68.138 Base-Backbone interact. energy: 1.146 local terms energy: -86.184423 where: bonds (distance) C4'-P energy: -21.607 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -26.013 flat angles P-C4'-P energy: -7.117 tors. eta vs tors. theta energy: -3.057 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -568.244394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.244394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.244394 (E_RNA) where: Base-Base interactions energy: -404.089 where: short stacking energy: -171.857 Base-Backbone interact. energy: -1.228 local terms energy: -162.927149 where: bonds (distance) C4'-P energy: -31.834 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -528.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.586323 (E_RNA) where: Base-Base interactions energy: -361.392 where: short stacking energy: -170.127 Base-Backbone interact. energy: -1.867 local terms energy: -165.327687 where: bonds (distance) C4'-P energy: -31.304 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -546.047966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.047966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.047966 (E_RNA) where: Base-Base interactions energy: -391.989 where: short stacking energy: -164.739 Base-Backbone interact. energy: 0.196 local terms energy: -154.255034 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -31.857 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -530.196431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.196431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.196431 (E_RNA) where: Base-Base interactions energy: -367.414 where: short stacking energy: -162.189 Base-Backbone interact. energy: -0.010 local terms energy: -162.772852 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -37.870 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -47.997 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: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -505.789479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.789479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.789479 (E_RNA) where: Base-Base interactions energy: -350.355 where: short stacking energy: -140.987 Base-Backbone interact. energy: 1.419 local terms energy: -156.853103 where: bonds (distance) C4'-P energy: -29.196 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -399.956166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.956166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.956166 (E_RNA) where: Base-Base interactions energy: -265.944 where: short stacking energy: -109.534 Base-Backbone interact. energy: -0.758 local terms energy: -133.253984 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -34.565 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -20.734 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: 9 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -404.138962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.138962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.138962 (E_RNA) where: Base-Base interactions energy: -275.679 where: short stacking energy: -115.177 Base-Backbone interact. energy: -1.236 local terms energy: -127.223490 where: bonds (distance) C4'-P energy: -21.968 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -33.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -365.014170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.014170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.014170 (E_RNA) where: Base-Base interactions energy: -243.624 where: short stacking energy: -109.814 Base-Backbone interact. energy: -1.537 local terms energy: -119.852425 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -22.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -347.270769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.270769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.270769 (E_RNA) where: Base-Base interactions energy: -236.860 where: short stacking energy: -116.683 Base-Backbone interact. energy: -0.908 local terms energy: -109.502850 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -13.216 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -28.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -164.528948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.528948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.528948 (E_RNA) where: Base-Base interactions energy: -78.374 where: short stacking energy: -53.868 Base-Backbone interact. energy: -0.832 local terms energy: -85.323051 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -27.095 flat angles C4'-P-C4' energy: -15.006 flat angles P-C4'-P energy: -14.384 tors. eta vs tors. theta energy: -2.187 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: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -533.975338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.975338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975338 (E_RNA) where: Base-Base interactions energy: -369.278 where: short stacking energy: -173.851 Base-Backbone interact. energy: -0.415 local terms energy: -164.282109 where: bonds (distance) C4'-P energy: -31.019 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -559.982514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.982514 (E_RNA) where: Base-Base interactions energy: -384.340 where: short stacking energy: -172.650 Base-Backbone interact. energy: -3.448 local terms energy: -172.195177 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -32.155 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -50.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -551.424537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.424537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.424537 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.467 local terms energy: -152.350284 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -40.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -522.412948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.412948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.412948 (E_RNA) where: Base-Base interactions energy: -371.504 where: short stacking energy: -150.257 Base-Backbone interact. energy: -0.006 local terms energy: -150.903089 where: bonds (distance) C4'-P energy: -31.168 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -38.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -518.022424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.022424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.022424 (E_RNA) where: Base-Base interactions energy: -361.419 where: short stacking energy: -143.587 Base-Backbone interact. energy: 0.028 local terms energy: -156.631023 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -33.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -426.415446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.415446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.415446 (E_RNA) where: Base-Base interactions energy: -297.234 where: short stacking energy: -130.639 Base-Backbone interact. energy: 0.812 local terms energy: -129.993898 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -25.316 flat angles C4'-P-C4' energy: -27.649 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -34.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -395.063184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.063184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.063184 (E_RNA) where: Base-Base interactions energy: -262.693 where: short stacking energy: -116.555 Base-Backbone interact. energy: -0.850 local terms energy: -131.520143 where: bonds (distance) C4'-P energy: -25.141 bonds (distance) P-C4' energy: -33.181 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -24.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -366.630461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.630461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.630461 (E_RNA) where: Base-Base interactions energy: -258.729 where: short stacking energy: -97.156 Base-Backbone interact. energy: -1.329 local terms energy: -106.572221 where: bonds (distance) C4'-P energy: -19.668 bonds (distance) P-C4' energy: -29.655 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.961 tors. eta vs tors. theta energy: -13.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -381.096581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.096581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.096581 (E_RNA) where: Base-Base interactions energy: -260.118 where: short stacking energy: -113.419 Base-Backbone interact. energy: -0.261 local terms energy: -120.718228 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -19.991 flat angles P-C4'-P energy: -17.734 tors. eta vs tors. theta energy: -29.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -152.558149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.558149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.558149 (E_RNA) where: Base-Base interactions energy: -53.774 where: short stacking energy: -44.445 Base-Backbone interact. energy: -0.394 local terms energy: -98.390262 where: bonds (distance) C4'-P energy: -25.748 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: 1.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -529.296310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.296310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.296310 (E_RNA) where: Base-Base interactions energy: -368.652 where: short stacking energy: -169.765 Base-Backbone interact. energy: -0.338 local terms energy: -160.306490 where: bonds (distance) C4'-P energy: -34.947 bonds (distance) P-C4' energy: -24.190 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -552.020136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.020136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.020136 (E_RNA) where: Base-Base interactions energy: -387.337 where: short stacking energy: -153.842 Base-Backbone interact. energy: -0.870 local terms energy: -163.813156 where: bonds (distance) C4'-P energy: -29.693 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -37.586 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -546.204519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.204519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.204519 (E_RNA) where: Base-Base interactions energy: -383.246 where: short stacking energy: -164.734 Base-Backbone interact. energy: 2.049 local terms energy: -165.007312 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -46.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -520.116256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.116256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.116256 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -153.177 Base-Backbone interact. energy: -0.260 local terms energy: -158.996853 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -28.273 tors. eta vs tors. theta energy: -39.723 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: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -503.166120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.166120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.166120 (E_RNA) where: Base-Base interactions energy: -358.075 where: short stacking energy: -154.981 Base-Backbone interact. energy: 1.384 local terms energy: -146.475268 where: bonds (distance) C4'-P energy: -22.622 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -46.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -470.385329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.385329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.385329 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -141.476 Base-Backbone interact. energy: -0.238 local terms energy: -153.069253 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -32.113 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -419.981818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.981818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.981818 (E_RNA) where: Base-Base interactions energy: -287.863 where: short stacking energy: -121.995 Base-Backbone interact. energy: 1.369 local terms energy: -133.488056 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -20.623 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -18.506 tors. eta vs tors. theta energy: -30.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -366.663572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.663572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.663572 (E_RNA) where: Base-Base interactions energy: -255.114 where: short stacking energy: -102.842 Base-Backbone interact. energy: -1.326 local terms energy: -110.223701 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -10.528 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: 9, replica: 7 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -340.554302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.554302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.554302 (E_RNA) where: Base-Base interactions energy: -220.135 where: short stacking energy: -108.267 Base-Backbone interact. energy: -0.033 local terms energy: -120.386958 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.538 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -29.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -209.455320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.455320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.455320 (E_RNA) where: Base-Base interactions energy: -125.722 where: short stacking energy: -54.555 Base-Backbone interact. energy: 0.376 local terms energy: -84.109199 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -27.301 flat angles C4'-P-C4' energy: -17.953 flat angles P-C4'-P energy: -13.386 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: 4 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -541.559224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.559224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.559224 (E_RNA) where: Base-Base interactions energy: -373.179 where: short stacking energy: -168.702 Base-Backbone interact. energy: -0.026 local terms energy: -168.354830 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -35.487 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -18.996 tors. eta vs tors. theta energy: -45.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -550.213814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.213814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.213814 (E_RNA) where: Base-Base interactions energy: -392.456 where: short stacking energy: -156.767 Base-Backbone interact. energy: -0.307 local terms energy: -157.450046 where: bonds (distance) C4'-P energy: -31.088 bonds (distance) P-C4' energy: -32.806 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -533.331465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.331465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.331465 (E_RNA) where: Base-Base interactions energy: -372.916 where: short stacking energy: -158.146 Base-Backbone interact. energy: -0.744 local terms energy: -159.671463 where: bonds (distance) C4'-P energy: -27.054 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -41.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -536.996114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.996114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.996114 (E_RNA) where: Base-Base interactions energy: -375.632 where: short stacking energy: -159.982 Base-Backbone interact. energy: -0.706 local terms energy: -160.658876 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -35.658 flat angles P-C4'-P energy: -26.614 tors. eta vs tors. theta energy: -42.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -461.614495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.614495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.614495 (E_RNA) where: Base-Base interactions energy: -313.743 where: short stacking energy: -130.471 Base-Backbone interact. energy: -0.177 local terms energy: -147.694604 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.927 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -491.173546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.173546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.173546 (E_RNA) where: Base-Base interactions energy: -337.532 where: short stacking energy: -137.601 Base-Backbone interact. energy: -1.403 local terms energy: -152.238608 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -16.160 tors. eta vs tors. theta energy: -45.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -362.313622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.313622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.313622 (E_RNA) where: Base-Base interactions energy: -235.007 where: short stacking energy: -118.737 Base-Backbone interact. energy: 1.503 local terms energy: -128.809205 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -17.352 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -28.724 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: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -379.341049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.341049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.341049 (E_RNA) where: Base-Base interactions energy: -252.433 where: short stacking energy: -111.796 Base-Backbone interact. energy: -1.214 local terms energy: -125.694040 where: bonds (distance) C4'-P energy: -32.811 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -22.665 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -347.866202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.866202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.866202 (E_RNA) where: Base-Base interactions energy: -224.965 where: short stacking energy: -105.302 Base-Backbone interact. energy: 0.067 local terms energy: -122.968235 where: bonds (distance) C4'-P energy: -30.740 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -21.436 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -23.908 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: 1 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -193.804967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.804967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.804967 (E_RNA) where: Base-Base interactions energy: -106.844 where: short stacking energy: -55.001 Base-Backbone interact. energy: 0.566 local terms energy: -87.526991 where: bonds (distance) C4'-P energy: -15.162 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -22.962 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: 0.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -537.706946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.706946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.706946 (E_RNA) where: Base-Base interactions energy: -360.261 where: short stacking energy: -175.467 Base-Backbone interact. energy: -0.584 local terms energy: -176.862721 where: bonds (distance) C4'-P energy: -35.359 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -37.206 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -48.476 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: 77 Temperature: 0.950000 Total energy: -543.928348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.928348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.928348 (E_RNA) where: Base-Base interactions energy: -377.807 where: short stacking energy: -161.445 Base-Backbone interact. energy: -1.333 local terms energy: -164.788481 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -22.520 tors. eta vs tors. theta energy: -50.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -543.625753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.625753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.625753 (E_RNA) where: Base-Base interactions energy: -379.807 where: short stacking energy: -164.401 Base-Backbone interact. energy: -0.888 local terms energy: -162.931160 where: bonds (distance) C4'-P energy: -27.677 bonds (distance) P-C4' energy: -27.831 flat angles C4'-P-C4' energy: -35.265 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -43.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -538.764253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.764253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.764253 (E_RNA) where: Base-Base interactions energy: -378.765 where: short stacking energy: -166.396 Base-Backbone interact. energy: -0.354 local terms energy: -159.644810 where: bonds (distance) C4'-P energy: -29.524 bonds (distance) P-C4' energy: -28.099 flat angles C4'-P-C4' energy: -36.682 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -46.366 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: 3 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -453.093951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.093951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.093951 (E_RNA) where: Base-Base interactions energy: -318.451 where: short stacking energy: -127.890 Base-Backbone interact. energy: -0.277 local terms energy: -134.366481 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -18.105 tors. eta vs tors. theta energy: -25.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -478.584997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.584997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.584997 (E_RNA) where: Base-Base interactions energy: -339.525 where: short stacking energy: -133.377 Base-Backbone interact. energy: -0.183 local terms energy: -138.876580 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -33.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -378.837608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837608 (E_RNA) where: Base-Base interactions energy: -250.856 where: short stacking energy: -107.342 Base-Backbone interact. energy: -0.229 local terms energy: -127.753011 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -24.182 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -28.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -341.358456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.358456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.358456 (E_RNA) where: Base-Base interactions energy: -233.554 where: short stacking energy: -102.239 Base-Backbone interact. energy: -0.758 local terms energy: -107.045966 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -25.172 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -19.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -335.319196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.319196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.319196 (E_RNA) where: Base-Base interactions energy: -234.557 where: short stacking energy: -103.192 Base-Backbone interact. energy: -0.123 local terms energy: -100.638738 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -15.150 tors. eta vs tors. theta energy: -21.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -165.901870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.901870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.901870 (E_RNA) where: Base-Base interactions energy: -63.227 where: short stacking energy: -51.828 Base-Backbone interact. energy: -0.106 local terms energy: -102.569541 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -23.922 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -2.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -577.241539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.241539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.241539 (E_RNA) where: Base-Base interactions energy: -404.906 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.123 local terms energy: -172.212331 where: bonds (distance) C4'-P energy: -35.455 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -35.068 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.409 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: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -534.306396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.306396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.306396 (E_RNA) where: Base-Base interactions energy: -361.509 where: short stacking energy: -166.606 Base-Backbone interact. energy: -2.242 local terms energy: -170.555759 where: bonds (distance) C4'-P energy: -27.824 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -27.753 tors. eta vs tors. theta energy: -48.258 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: 8 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -549.669892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.669892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.669892 (E_RNA) where: Base-Base interactions energy: -384.193 where: short stacking energy: -166.995 Base-Backbone interact. energy: -2.058 local terms energy: -163.418591 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -521.965191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.965191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.965191 (E_RNA) where: Base-Base interactions energy: -365.885 where: short stacking energy: -153.145 Base-Backbone interact. energy: 1.027 local terms energy: -157.106889 where: bonds (distance) C4'-P energy: -31.853 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -457.857707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.857707 (E_RNA) where: Base-Base interactions energy: -324.802 where: short stacking energy: -128.533 Base-Backbone interact. energy: 0.968 local terms energy: -134.023930 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -26.610 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -496.841781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.841781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.841781 (E_RNA) where: Base-Base interactions energy: -340.350 where: short stacking energy: -154.437 Base-Backbone interact. energy: 0.852 local terms energy: -157.343237 where: bonds (distance) C4'-P energy: -29.533 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -36.014 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -43.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -400.800668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.800668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.800668 (E_RNA) where: Base-Base interactions energy: -276.237 where: short stacking energy: -113.308 Base-Backbone interact. energy: -0.195 local terms energy: -124.368843 where: bonds (distance) C4'-P energy: -25.237 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -19.625 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -346.364833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.364833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.364833 (E_RNA) where: Base-Base interactions energy: -231.950 where: short stacking energy: -108.923 Base-Backbone interact. energy: 4.079 local terms energy: -118.492878 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -18.434 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -23.635 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: 9, replica: 7 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -341.384659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.384659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.384659 (E_RNA) where: Base-Base interactions energy: -229.779 where: short stacking energy: -92.407 Base-Backbone interact. energy: -0.248 local terms energy: -111.357189 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -17.218 flat angles C4'-P-C4' energy: -28.188 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -20.033 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: 1 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -156.366042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.366042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.366042 (E_RNA) where: Base-Base interactions energy: -65.202 where: short stacking energy: -34.666 Base-Backbone interact. energy: 3.700 local terms energy: -94.863985 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -19.468 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: 1.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -572.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.030586 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -186.991 Base-Backbone interact. energy: -0.031 local terms energy: -178.276697 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -35.613 flat angles C4'-P-C4' energy: -35.982 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -52.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -562.060272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.060272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.060272 (E_RNA) where: Base-Base interactions energy: -394.637 where: short stacking energy: -181.852 Base-Backbone interact. energy: -0.193 local terms energy: -167.229702 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -33.764 flat angles C4'-P-C4' energy: -37.164 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -45.399 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: 3, replica: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -520.006262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.006262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.006262 (E_RNA) where: Base-Base interactions energy: -353.556 where: short stacking energy: -163.426 Base-Backbone interact. energy: -0.416 local terms energy: -166.033440 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -34.409 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -47.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -521.759358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.759358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.759358 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -156.184 Base-Backbone interact. energy: -1.225 local terms energy: -153.817966 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -31.059 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -16.662 tors. eta vs tors. theta energy: -38.198 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: 5, replica: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -453.320540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.320540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.320540 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -135.848 Base-Backbone interact. energy: -1.086 local terms energy: -132.961090 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -20.015 tors. eta vs tors. theta energy: -25.601 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: 6, replica: 10 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -480.201262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.201262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.201262 (E_RNA) where: Base-Base interactions energy: -338.501 where: short stacking energy: -149.507 Base-Backbone interact. energy: -0.078 local terms energy: -141.622712 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -37.200 flat angles P-C4'-P energy: -17.363 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -369.624889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.624889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.624889 (E_RNA) where: Base-Base interactions energy: -249.344 where: short stacking energy: -114.832 Base-Backbone interact. energy: -0.611 local terms energy: -119.669290 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -28.898 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -29.044 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: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -382.704220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.704220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.704220 (E_RNA) where: Base-Base interactions energy: -249.960 where: short stacking energy: -119.858 Base-Backbone interact. energy: -1.517 local terms energy: -131.226650 where: bonds (distance) C4'-P energy: -26.987 bonds (distance) P-C4' energy: -24.314 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -27.906 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: 2 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -302.704537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.704537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.704537 (E_RNA) where: Base-Base interactions energy: -183.372 where: short stacking energy: -89.710 Base-Backbone interact. energy: 2.257 local terms energy: -121.588843 where: bonds (distance) C4'-P energy: -32.886 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -25.211 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -15.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -154.985774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.985774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.985774 (E_RNA) where: Base-Base interactions energy: -58.598 where: short stacking energy: -56.835 Base-Backbone interact. energy: -0.872 local terms energy: -95.516181 where: bonds (distance) C4'-P energy: -20.478 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -5.684 tors. eta vs tors. theta energy: -12.054 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: 80 Temperature: 0.900000 Total energy: -571.876251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.876251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.876251 (E_RNA) where: Base-Base interactions energy: -401.549 where: short stacking energy: -180.868 Base-Backbone interact. energy: -1.463 local terms energy: -168.863792 where: bonds (distance) C4'-P energy: -31.958 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -28.179 tors. eta vs tors. theta energy: -45.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -542.789216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.789216 (E_RNA) where: Base-Base interactions energy: -378.764 where: short stacking energy: -161.739 Base-Backbone interact. energy: -1.498 local terms energy: -162.527644 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -25.934 flat angles C4'-P-C4' energy: -37.009 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -43.070 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: 6 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -516.044911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.044911 (E_RNA) where: Base-Base interactions energy: -356.933 where: short stacking energy: -154.791 Base-Backbone interact. energy: 0.275 local terms energy: -159.386572 where: bonds (distance) C4'-P energy: -33.806 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -29.797 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -36.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -502.290038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.290038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.290038 (E_RNA) where: Base-Base interactions energy: -340.609 where: short stacking energy: -148.719 Base-Backbone interact. energy: -0.138 local terms energy: -161.542640 where: bonds (distance) C4'-P energy: -25.853 bonds (distance) P-C4' energy: -35.184 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -39.294 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: 80 Temperature: 1.100000 Total energy: -524.850811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.850811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.850811 (E_RNA) where: Base-Base interactions energy: -363.922 where: short stacking energy: -146.723 Base-Backbone interact. energy: -0.321 local terms energy: -160.607539 where: bonds (distance) C4'-P energy: -26.220 bonds (distance) P-C4' energy: -32.516 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -47.975 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: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -431.509562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.509562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.509562 (E_RNA) where: Base-Base interactions energy: -298.440 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.086 local terms energy: -132.983728 where: bonds (distance) C4'-P energy: -27.011 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -31.546 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: 7, replica: 9 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -378.840225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.840225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.840225 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -105.310 Base-Backbone interact. energy: -0.394 local terms energy: -143.467541 where: bonds (distance) C4'-P energy: -33.288 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -26.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -342.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.679739 (E_RNA) where: Base-Base interactions energy: -219.294 where: short stacking energy: -100.860 Base-Backbone interact. energy: -0.588 local terms energy: -122.798337 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -29.693 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -27.472 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: 80 Temperature: 1.300000 Total energy: -313.226676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.226676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.226676 (E_RNA) where: Base-Base interactions energy: -196.577 where: short stacking energy: -100.203 Base-Backbone interact. energy: 0.786 local terms energy: -117.436050 where: bonds (distance) C4'-P energy: -23.069 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -18.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -139.704647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.704647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.704647 (E_RNA) where: Base-Base interactions energy: -40.855 where: short stacking energy: -39.749 Base-Backbone interact. energy: -0.600 local terms energy: -98.250019 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: 1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -574.969025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.969025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.969025 (E_RNA) where: Base-Base interactions energy: -401.594 where: short stacking energy: -188.464 Base-Backbone interact. energy: 0.053 local terms energy: -173.427983 where: bonds (distance) C4'-P energy: -33.743 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -53.031 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: 6 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -534.923147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.923147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.923147 (E_RNA) where: Base-Base interactions energy: -376.669 where: short stacking energy: -156.237 Base-Backbone interact. energy: -0.237 local terms energy: -158.017784 where: bonds (distance) C4'-P energy: -30.438 bonds (distance) P-C4' energy: -37.818 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -38.892 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: 8 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -537.127078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.127078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.127078 (E_RNA) where: Base-Base interactions energy: -384.168 where: short stacking energy: -167.585 Base-Backbone interact. energy: -1.003 local terms energy: -151.956625 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -24.151 tors. eta vs tors. theta energy: -41.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -526.416482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.416482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.416482 (E_RNA) where: Base-Base interactions energy: -366.174 where: short stacking energy: -156.454 Base-Backbone interact. energy: -0.870 local terms energy: -159.372637 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -27.217 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -484.287861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.287861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.287861 (E_RNA) where: Base-Base interactions energy: -339.655 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.593 local terms energy: -144.039893 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -35.136 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -37.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -439.871997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.871997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.871997 (E_RNA) where: Base-Base interactions energy: -298.546 where: short stacking energy: -119.191 Base-Backbone interact. energy: -0.491 local terms energy: -140.834456 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -25.326 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: 9 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -358.745725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.745725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.745725 (E_RNA) where: Base-Base interactions energy: -231.412 where: short stacking energy: -106.262 Base-Backbone interact. energy: -0.161 local terms energy: -127.172659 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -15.054 tors. eta vs tors. theta energy: -27.136 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: 81 Temperature: 1.250000 Total energy: -338.480373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.480373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.480373 (E_RNA) where: Base-Base interactions energy: -225.091 where: short stacking energy: -103.243 Base-Backbone interact. energy: -0.852 local terms energy: -112.536857 where: bonds (distance) C4'-P energy: -26.755 bonds (distance) P-C4' energy: -21.622 flat angles C4'-P-C4' energy: -26.677 flat angles P-C4'-P energy: -15.845 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: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -311.650179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.650179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.650179 (E_RNA) where: Base-Base interactions energy: -186.143 where: short stacking energy: -84.387 Base-Backbone interact. energy: -0.596 local terms energy: -124.910471 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -16.014 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: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -231.311499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.311499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.311499 (E_RNA) where: Base-Base interactions energy: -127.674 where: short stacking energy: -75.468 Base-Backbone interact. energy: -1.069 local terms energy: -102.568360 where: bonds (distance) C4'-P energy: -20.321 bonds (distance) P-C4' energy: -29.544 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -16.263 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: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -554.709259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.709259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.709259 (E_RNA) where: Base-Base interactions energy: -383.060 where: short stacking energy: -169.233 Base-Backbone interact. energy: -2.020 local terms energy: -169.629185 where: bonds (distance) C4'-P energy: -35.051 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -38.209 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -43.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -575.534934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.534934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.534934 (E_RNA) where: Base-Base interactions energy: -403.406 where: short stacking energy: -176.347 Base-Backbone interact. energy: -0.584 local terms energy: -171.544980 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -34.286 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -21.083 tors. eta vs tors. theta energy: -51.154 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: 3, replica: 8 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -547.817872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.817872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.817872 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -167.317 Base-Backbone interact. energy: -0.640 local terms energy: -160.750777 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -45.712 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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -537.743620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.743620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.743620 (E_RNA) where: Base-Base interactions energy: -379.822 where: short stacking energy: -153.358 Base-Backbone interact. energy: 0.690 local terms energy: -158.611755 where: bonds (distance) C4'-P energy: -28.398 bonds (distance) P-C4' energy: -33.954 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -44.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -491.849805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849805 (E_RNA) where: Base-Base interactions energy: -339.255 where: short stacking energy: -153.169 Base-Backbone interact. energy: -1.253 local terms energy: -151.340990 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -29.772 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -44.256 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -426.806134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.806134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.806134 (E_RNA) where: Base-Base interactions energy: -291.087 where: short stacking energy: -111.957 Base-Backbone interact. energy: -1.177 local terms energy: -134.542756 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -30.676 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: 82 Temperature: 1.200000 Total energy: -379.969997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.969997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.969997 (E_RNA) where: Base-Base interactions energy: -270.274 where: short stacking energy: -121.457 Base-Backbone interact. energy: -0.585 local terms energy: -109.110646 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -23.228 flat angles P-C4'-P energy: -14.508 tors. eta vs tors. theta energy: -21.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -337.839024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.839024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.839024 (E_RNA) where: Base-Base interactions energy: -227.709 where: short stacking energy: -104.263 Base-Backbone interact. energy: 0.769 local terms energy: -110.898727 where: bonds (distance) C4'-P energy: -25.592 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -18.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -300.552122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.552122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.552122 (E_RNA) where: Base-Base interactions energy: -194.492 where: short stacking energy: -95.450 Base-Backbone interact. energy: -1.334 local terms energy: -104.726078 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -21.181 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -17.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -236.742664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.742664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.742664 (E_RNA) where: Base-Base interactions energy: -136.635 where: short stacking energy: -74.828 Base-Backbone interact. energy: -1.427 local terms energy: -98.680528 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -25.042 flat angles C4'-P-C4' energy: -23.837 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -10.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -561.748975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.748975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.748975 (E_RNA) where: Base-Base interactions energy: -392.660 where: short stacking energy: -160.646 Base-Backbone interact. energy: -1.029 local terms energy: -168.060178 where: bonds (distance) C4'-P energy: -30.861 bonds (distance) P-C4' energy: -34.420 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -25.196 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -572.027888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.027888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.027888 (E_RNA) where: Base-Base interactions energy: -394.748 where: short stacking energy: -185.077 Base-Backbone interact. energy: -0.574 local terms energy: -176.706506 where: bonds (distance) C4'-P energy: -34.429 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -53.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -552.042318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.042318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.042318 (E_RNA) where: Base-Base interactions energy: -376.767 where: short stacking energy: -163.482 Base-Backbone interact. energy: -1.375 local terms energy: -173.900037 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -48.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -522.776244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.776244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.776244 (E_RNA) where: Base-Base interactions energy: -363.797 where: short stacking energy: -144.217 Base-Backbone interact. energy: -0.206 local terms energy: -158.773825 where: bonds (distance) C4'-P energy: -32.324 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -18.459 tors. eta vs tors. theta energy: -41.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -494.690977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.690977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.690977 (E_RNA) where: Base-Base interactions energy: -340.318 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.818 local terms energy: -153.554915 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -30.722 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -38.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -442.767186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.767186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.767186 (E_RNA) where: Base-Base interactions energy: -302.735 where: short stacking energy: -141.525 Base-Backbone interact. energy: -0.372 local terms energy: -139.660501 where: bonds (distance) C4'-P energy: -23.683 bonds (distance) P-C4' energy: -26.193 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -38.824 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -366.579793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.579793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.579793 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -107.886 Base-Backbone interact. energy: -0.606 local terms energy: -115.236214 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.857 flat angles P-C4'-P energy: -14.581 tors. eta vs tors. theta energy: -26.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -338.503903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.503903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.503903 (E_RNA) where: Base-Base interactions energy: -231.553 where: short stacking energy: -115.204 Base-Backbone interact. energy: -0.827 local terms energy: -106.123948 where: bonds (distance) C4'-P energy: -22.243 bonds (distance) P-C4' energy: -25.500 flat angles C4'-P-C4' energy: -25.595 flat angles P-C4'-P energy: -12.639 tors. eta vs tors. theta energy: -20.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -303.037785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.037785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.037785 (E_RNA) where: Base-Base interactions energy: -179.531 where: short stacking energy: -98.028 Base-Backbone interact. energy: 0.393 local terms energy: -123.899286 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.703 tors. eta vs tors. theta energy: -20.071 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: 1 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -224.089013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.089013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.089013 (E_RNA) where: Base-Base interactions energy: -121.014 where: short stacking energy: -71.583 Base-Backbone interact. energy: 1.075 local terms energy: -104.149854 where: bonds (distance) C4'-P energy: -24.126 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -16.716 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: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -575.399579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.399579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.399579 (E_RNA) where: Base-Base interactions energy: -401.355 where: short stacking energy: -179.065 Base-Backbone interact. energy: -0.427 local terms energy: -173.617818 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.425 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -552.612275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.612275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.612275 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -162.016 Base-Backbone interact. energy: -1.136 local terms energy: -164.395073 where: bonds (distance) C4'-P energy: -35.154 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -19.704 tors. eta vs tors. theta energy: -43.159 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -550.629012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.629012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.629012 (E_RNA) where: Base-Base interactions energy: -378.697 where: short stacking energy: -152.842 Base-Backbone interact. energy: -0.213 local terms energy: -171.719125 where: bonds (distance) C4'-P energy: -34.944 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -26.440 tors. eta vs tors. theta energy: -45.235 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: 8 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -532.153831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.153831 (E_RNA) where: Base-Base interactions energy: -359.837 where: short stacking energy: -154.143 Base-Backbone interact. energy: -2.164 local terms energy: -170.153489 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -34.361 flat angles C4'-P-C4' energy: -37.888 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -43.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -491.360451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.360451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.360451 (E_RNA) where: Base-Base interactions energy: -341.411 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.407 local terms energy: -149.542132 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -35.739 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -19.324 tors. eta vs tors. theta energy: -41.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -443.907318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.907318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.907318 (E_RNA) where: Base-Base interactions energy: -300.156 where: short stacking energy: -117.098 Base-Backbone interact. energy: -0.681 local terms energy: -143.070393 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -33.418 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -32.345 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: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -373.640205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.640205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.640205 (E_RNA) where: Base-Base interactions energy: -245.359 where: short stacking energy: -128.067 Base-Backbone interact. energy: -1.035 local terms energy: -127.246340 where: bonds (distance) C4'-P energy: -22.511 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -31.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -354.947736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.947736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.947736 (E_RNA) where: Base-Base interactions energy: -239.568 where: short stacking energy: -115.028 Base-Backbone interact. energy: -0.889 local terms energy: -114.490544 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -23.416 flat angles C4'-P-C4' energy: -27.459 flat angles P-C4'-P energy: -5.799 tors. eta vs tors. theta energy: -27.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -285.953204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.953204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.953204 (E_RNA) where: Base-Base interactions energy: -175.107 where: short stacking energy: -96.974 Base-Backbone interact. energy: -0.986 local terms energy: -109.860683 where: bonds (distance) C4'-P energy: -26.194 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -16.255 tors. eta vs tors. theta energy: -16.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -230.377325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.377325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.377325 (E_RNA) where: Base-Base interactions energy: -142.565 where: short stacking energy: -70.648 Base-Backbone interact. energy: -0.925 local terms energy: -86.887257 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -24.110 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -6.323 tors. eta vs tors. theta energy: -8.964 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: 85 Temperature: 0.900000 Total energy: -588.638259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.638259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.638259 (E_RNA) where: Base-Base interactions energy: -408.188 where: short stacking energy: -179.952 Base-Backbone interact. energy: -1.223 local terms energy: -179.227248 where: bonds (distance) C4'-P energy: -35.462 bonds (distance) P-C4' energy: -35.510 flat angles C4'-P-C4' energy: -35.790 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -545.397636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.397636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.397636 (E_RNA) where: Base-Base interactions energy: -383.965 where: short stacking energy: -149.537 Base-Backbone interact. energy: -4.089 local terms energy: -157.342968 where: bonds (distance) C4'-P energy: -33.925 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -37.177 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: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -558.888621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.888621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888621 (E_RNA) where: Base-Base interactions energy: -388.902 where: short stacking energy: -159.944 Base-Backbone interact. energy: -0.796 local terms energy: -169.191057 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -35.900 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -49.214 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: 4 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -500.489659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.489659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.489659 (E_RNA) where: Base-Base interactions energy: -358.110 where: short stacking energy: -154.508 Base-Backbone interact. energy: -0.200 local terms energy: -142.179176 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -38.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -520.864551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.864551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.864551 (E_RNA) where: Base-Base interactions energy: -361.450 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.809 local terms energy: -158.605659 where: bonds (distance) C4'-P energy: -34.144 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -454.805918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.805918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.805918 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.196 local terms energy: -141.226493 where: bonds (distance) C4'-P energy: -32.125 bonds (distance) P-C4' energy: -30.183 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -16.261 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -375.360077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.360077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.360077 (E_RNA) where: Base-Base interactions energy: -245.818 where: short stacking energy: -109.792 Base-Backbone interact. energy: -1.145 local terms energy: -128.397891 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -29.118 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -27.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -296.897807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.897807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.897807 (E_RNA) where: Base-Base interactions energy: -181.276 where: short stacking energy: -81.029 Base-Backbone interact. energy: -0.246 local terms energy: -115.375696 where: bonds (distance) C4'-P energy: -26.145 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -13.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -321.280980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.280980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.280980 (E_RNA) where: Base-Base interactions energy: -204.141 where: short stacking energy: -95.097 Base-Backbone interact. energy: 2.849 local terms energy: -119.988715 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -28.468 flat angles C4'-P-C4' energy: -28.236 flat angles P-C4'-P energy: -12.541 tors. eta vs tors. theta energy: -23.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -233.360899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.360899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.360899 (E_RNA) where: Base-Base interactions energy: -141.390 where: short stacking energy: -70.551 Base-Backbone interact. energy: -0.722 local terms energy: -91.248984 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -12.452 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: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -557.128646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.128646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.128646 (E_RNA) where: Base-Base interactions energy: -392.021 where: short stacking energy: -167.910 Base-Backbone interact. energy: -0.871 local terms energy: -164.236643 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -36.136 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -574.830326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.830326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.830326 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -170.583 Base-Backbone interact. energy: 1.059 local terms energy: -166.090275 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -35.657 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -47.280 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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -557.646327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.646327 (E_RNA) where: Base-Base interactions energy: -395.047 where: short stacking energy: -147.695 Base-Backbone interact. energy: -0.224 local terms energy: -162.375645 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -31.580 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -498.650158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.650158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.650158 (E_RNA) where: Base-Base interactions energy: -337.165 where: short stacking energy: -149.196 Base-Backbone interact. energy: -0.101 local terms energy: -161.384148 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -34.025 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -43.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -529.582846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.582846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.582846 (E_RNA) where: Base-Base interactions energy: -362.979 where: short stacking energy: -150.776 Base-Backbone interact. energy: -1.061 local terms energy: -165.543279 where: bonds (distance) C4'-P energy: -31.163 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -38.664 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -43.099 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: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -450.259602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.259602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.259602 (E_RNA) where: Base-Base interactions energy: -301.910 where: short stacking energy: -127.786 Base-Backbone interact. energy: -1.381 local terms energy: -146.969055 where: bonds (distance) C4'-P energy: -32.053 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -36.413 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -32.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -312.396672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.396672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.396672 (E_RNA) where: Base-Base interactions energy: -175.756 where: short stacking energy: -96.631 Base-Backbone interact. energy: -0.210 local terms energy: -136.430724 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -18.391 tors. eta vs tors. theta energy: -25.025 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: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -362.469725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.469725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.469725 (E_RNA) where: Base-Base interactions energy: -239.767 where: short stacking energy: -102.616 Base-Backbone interact. energy: 1.688 local terms energy: -124.390372 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -20.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -281.869302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.869302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.869302 (E_RNA) where: Base-Base interactions energy: -172.714 where: short stacking energy: -95.938 Base-Backbone interact. energy: -0.209 local terms energy: -108.945966 where: bonds (distance) C4'-P energy: -19.477 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -22.033 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: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -263.072959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.072959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.072959 (E_RNA) where: Base-Base interactions energy: -158.202 where: short stacking energy: -73.301 Base-Backbone interact. energy: -0.521 local terms energy: -104.350304 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -27.021 flat angles P-C4'-P energy: -19.826 tors. eta vs tors. theta energy: -10.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -561.302142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.302142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.302142 (E_RNA) where: Base-Base interactions energy: -388.562 where: short stacking energy: -170.551 Base-Backbone interact. energy: -1.594 local terms energy: -171.146599 where: bonds (distance) C4'-P energy: -31.726 bonds (distance) P-C4' energy: -36.254 flat angles C4'-P-C4' energy: -37.543 flat angles P-C4'-P energy: -24.395 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -547.116802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.116802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.116802 (E_RNA) where: Base-Base interactions energy: -396.999 where: short stacking energy: -172.268 Base-Backbone interact. energy: -2.383 local terms energy: -147.735587 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -47.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -565.277273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.277273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.277273 (E_RNA) where: Base-Base interactions energy: -395.388 where: short stacking energy: -175.050 Base-Backbone interact. energy: -0.810 local terms energy: -169.080024 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -36.835 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -47.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -529.116016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.116016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.116016 (E_RNA) where: Base-Base interactions energy: -357.271 where: short stacking energy: -150.882 Base-Backbone interact. energy: -1.840 local terms energy: -170.005142 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -33.105 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -45.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -496.575754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.575754 (E_RNA) where: Base-Base interactions energy: -342.981 where: short stacking energy: -151.392 Base-Backbone interact. energy: 0.804 local terms energy: -154.399196 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -18.545 tors. eta vs tors. theta energy: -40.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -448.238334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.238334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.238334 (E_RNA) where: Base-Base interactions energy: -310.414 where: short stacking energy: -132.845 Base-Backbone interact. energy: 0.453 local terms energy: -138.277417 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -35.159 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -338.182900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.182900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.182900 (E_RNA) where: Base-Base interactions energy: -210.123 where: short stacking energy: -100.333 Base-Backbone interact. energy: 0.520 local terms energy: -128.580606 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -17.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -360.465165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.465165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465165 (E_RNA) where: Base-Base interactions energy: -237.076 where: short stacking energy: -104.056 Base-Backbone interact. energy: -1.345 local terms energy: -122.043855 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.023 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -9.694 tors. eta vs tors. theta energy: -24.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -271.848382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.848382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.848382 (E_RNA) where: Base-Base interactions energy: -167.645 where: short stacking energy: -78.351 Base-Backbone interact. energy: 0.330 local terms energy: -104.533403 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -13.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -282.581310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.581310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.581310 (E_RNA) where: Base-Base interactions energy: -169.235 where: short stacking energy: -76.920 Base-Backbone interact. energy: 0.228 local terms energy: -113.573800 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -27.177 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -19.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -556.433857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.433857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.433857 (E_RNA) where: Base-Base interactions energy: -395.259 where: short stacking energy: -161.613 Base-Backbone interact. energy: -2.376 local terms energy: -158.799249 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -39.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -548.409525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.409525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.409525 (E_RNA) where: Base-Base interactions energy: -386.978 where: short stacking energy: -161.424 Base-Backbone interact. energy: -1.628 local terms energy: -159.803461 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -47.582 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: 5 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -565.939517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.939517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.939517 (E_RNA) where: Base-Base interactions energy: -390.372 where: short stacking energy: -183.928 Base-Backbone interact. energy: -0.035 local terms energy: -175.532869 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -27.204 tors. eta vs tors. theta energy: -54.579 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -537.535286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.535286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.535286 (E_RNA) where: Base-Base interactions energy: -376.687 where: short stacking energy: -155.883 Base-Backbone interact. energy: -0.167 local terms energy: -160.680970 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -33.031 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -44.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -486.737500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.737500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.737500 (E_RNA) where: Base-Base interactions energy: -336.425 where: short stacking energy: -149.970 Base-Backbone interact. energy: -0.042 local terms energy: -150.270526 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -40.556 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: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -456.077491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.077491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.077491 (E_RNA) where: Base-Base interactions energy: -316.824 where: short stacking energy: -138.848 Base-Backbone interact. energy: 0.057 local terms energy: -139.310255 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -28.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -390.284322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.284322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.284322 (E_RNA) where: Base-Base interactions energy: -257.372 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.195 local terms energy: -132.717913 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -35.507 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -25.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -331.488128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.488128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.488128 (E_RNA) where: Base-Base interactions energy: -218.097 where: short stacking energy: -110.920 Base-Backbone interact. energy: 1.572 local terms energy: -114.963174 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.973 flat angles C4'-P-C4' energy: -30.488 flat angles P-C4'-P energy: -14.123 tors. eta vs tors. theta energy: -23.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -328.173664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.173664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.173664 (E_RNA) where: Base-Base interactions energy: -217.783 where: short stacking energy: -113.666 Base-Backbone interact. energy: -0.622 local terms energy: -109.768537 where: bonds (distance) C4'-P energy: -16.194 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -9.143 tors. eta vs tors. theta energy: -23.701 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: 88 Temperature: 1.350000 Total energy: -232.986861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.986861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.986861 (E_RNA) where: Base-Base interactions energy: -130.406 where: short stacking energy: -64.966 Base-Backbone interact. energy: -0.068 local terms energy: -102.512493 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -26.591 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -15.019 tors. eta vs tors. theta energy: -12.504 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: 6 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -555.809407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.809407 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -162.083 Base-Backbone interact. energy: -1.040 local terms energy: -168.068875 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -42.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -550.089212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.089212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.089212 (E_RNA) where: Base-Base interactions energy: -387.859 where: short stacking energy: -165.366 Base-Backbone interact. energy: -1.570 local terms energy: -160.660031 where: bonds (distance) C4'-P energy: -29.329 bonds (distance) P-C4' energy: -29.052 flat angles C4'-P-C4' energy: -33.262 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -48.875 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: 3, replica: 5 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -555.185673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.185673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.185673 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -168.596 Base-Backbone interact. energy: -0.450 local terms energy: -173.298809 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -46.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -475.282537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.282537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.282537 (E_RNA) where: Base-Base interactions energy: -327.037 where: short stacking energy: -138.662 Base-Backbone interact. energy: -0.091 local terms energy: -148.154380 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -531.649789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.649789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.649789 (E_RNA) where: Base-Base interactions energy: -368.441 where: short stacking energy: -147.739 Base-Backbone interact. energy: -0.026 local terms energy: -163.182566 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -31.288 flat angles C4'-P-C4' energy: -37.675 flat angles P-C4'-P energy: -18.349 tors. eta vs tors. theta energy: -45.294 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: 2 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -398.432486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.432486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.432486 (E_RNA) where: Base-Base interactions energy: -255.436 where: short stacking energy: -117.656 Base-Backbone interact. energy: -1.336 local terms energy: -141.660585 where: bonds (distance) C4'-P energy: -30.571 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -26.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -441.406921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.406921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.406921 (E_RNA) where: Base-Base interactions energy: -298.212 where: short stacking energy: -120.108 Base-Backbone interact. energy: -1.264 local terms energy: -141.930788 where: bonds (distance) C4'-P energy: -32.676 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -29.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -359.083376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.083376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.083376 (E_RNA) where: Base-Base interactions energy: -232.593 where: short stacking energy: -115.401 Base-Backbone interact. energy: -0.258 local terms energy: -126.232573 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -28.562 flat angles C4'-P-C4' energy: -31.136 flat angles P-C4'-P energy: -14.336 tors. eta vs tors. theta energy: -22.917 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: 1 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -390.167170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.167170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.167170 (E_RNA) where: Base-Base interactions energy: -273.461 where: short stacking energy: -117.932 Base-Backbone interact. energy: 2.171 local terms energy: -118.876785 where: bonds (distance) C4'-P energy: -17.840 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -14.035 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -252.388861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.388861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.388861 (E_RNA) where: Base-Base interactions energy: -148.813 where: short stacking energy: -79.139 Base-Backbone interact. energy: -1.992 local terms energy: -101.583883 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -26.701 flat angles P-C4'-P energy: -7.590 tors. eta vs tors. theta energy: -12.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -577.632056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.632056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.632056 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -165.833 Base-Backbone interact. energy: -2.028 local terms energy: -181.853806 where: bonds (distance) C4'-P energy: -34.121 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -38.942 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -48.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -556.812519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.812519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.812519 (E_RNA) where: Base-Base interactions energy: -391.580 where: short stacking energy: -165.385 Base-Backbone interact. energy: -1.376 local terms energy: -163.856957 where: bonds (distance) C4'-P energy: -34.073 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -42.797 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: 90 Temperature: 1.000000 Total energy: -563.596036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.596036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.596036 (E_RNA) where: Base-Base interactions energy: -387.991 where: short stacking energy: -171.811 Base-Backbone interact. energy: -2.223 local terms energy: -173.381332 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -51.285 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: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -492.622454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.622454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.622454 (E_RNA) where: Base-Base interactions energy: -334.627 where: short stacking energy: -146.385 Base-Backbone interact. energy: 1.873 local terms energy: -159.868338 where: bonds (distance) C4'-P energy: -33.154 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -35.705 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -524.078073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.078073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.078073 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -156.014 Base-Backbone interact. energy: -0.286 local terms energy: -156.556075 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -39.901 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -399.770434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.770434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.770434 (E_RNA) where: Base-Base interactions energy: -267.771 where: short stacking energy: -113.838 Base-Backbone interact. energy: -1.022 local terms energy: -130.977817 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -22.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -387.893421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.893421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.893421 (E_RNA) where: Base-Base interactions energy: -253.135 where: short stacking energy: -117.748 Base-Backbone interact. energy: -0.419 local terms energy: -134.340029 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -16.086 tors. eta vs tors. theta energy: -26.079 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: 8, replica: 3 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -442.945243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.945243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.945243 (E_RNA) where: Base-Base interactions energy: -304.734 where: short stacking energy: -140.957 Base-Backbone interact. energy: -0.227 local terms energy: -137.984469 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -29.055 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -34.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -428.196919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.196919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.196919 (E_RNA) where: Base-Base interactions energy: -310.176 where: short stacking energy: -141.786 Base-Backbone interact. energy: -0.357 local terms energy: -117.664355 where: bonds (distance) C4'-P energy: -23.041 bonds (distance) P-C4' energy: -16.657 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -10.879 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -235.279599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.279599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.279599 (E_RNA) where: Base-Base interactions energy: -140.998 where: short stacking energy: -58.173 Base-Backbone interact. energy: -0.982 local terms energy: -93.300320 where: bonds (distance) C4'-P energy: -32.208 bonds (distance) P-C4' energy: -30.141 flat angles C4'-P-C4' energy: -21.017 flat angles P-C4'-P energy: -9.649 tors. eta vs tors. theta energy: -0.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -574.973740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.973740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.973740 (E_RNA) where: Base-Base interactions energy: -391.701 where: short stacking energy: -172.701 Base-Backbone interact. energy: -2.141 local terms energy: -181.131273 where: bonds (distance) C4'-P energy: -37.141 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -49.523 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: 5 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -565.168413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.168413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.168413 (E_RNA) where: Base-Base interactions energy: -394.566 where: short stacking energy: -174.687 Base-Backbone interact. energy: -0.237 local terms energy: -170.364537 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -20.039 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -547.327756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.327756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.327756 (E_RNA) where: Base-Base interactions energy: -387.834 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.180 local terms energy: -159.313140 where: bonds (distance) C4'-P energy: -33.025 bonds (distance) P-C4' energy: -29.629 flat angles C4'-P-C4' energy: -36.667 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -39.930 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: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -536.954871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.954871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.954871 (E_RNA) where: Base-Base interactions energy: -372.127 where: short stacking energy: -159.457 Base-Backbone interact. energy: -1.616 local terms energy: -163.211595 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -33.704 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -27.502 tors. eta vs tors. theta energy: -44.425 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: 4 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -509.735460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.735460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.735460 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -150.597 Base-Backbone interact. energy: -1.550 local terms energy: -161.173811 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -46.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -384.344948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.344948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.344948 (E_RNA) where: Base-Base interactions energy: -252.392 where: short stacking energy: -108.825 Base-Backbone interact. energy: -1.078 local terms energy: -130.874658 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -24.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -399.361357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.361357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.361357 (E_RNA) where: Base-Base interactions energy: -264.185 where: short stacking energy: -117.822 Base-Backbone interact. energy: -0.766 local terms energy: -134.411027 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -20.003 tors. eta vs tors. theta energy: -28.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -437.930187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.930187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.930187 (E_RNA) where: Base-Base interactions energy: -293.828 where: short stacking energy: -142.224 Base-Backbone interact. energy: 0.278 local terms energy: -144.380982 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -41.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -382.415921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.415921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.415921 (E_RNA) where: Base-Base interactions energy: -249.387 where: short stacking energy: -103.700 Base-Backbone interact. energy: -0.366 local terms energy: -132.663640 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -23.219 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -19.278 tors. eta vs tors. theta energy: -23.311 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: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -230.192337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.192337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.192337 (E_RNA) where: Base-Base interactions energy: -127.222 where: short stacking energy: -68.594 Base-Backbone interact. energy: 2.216 local terms energy: -105.186834 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -16.432 tors. eta vs tors. theta energy: -3.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -575.480877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.480877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.480877 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -169.692 Base-Backbone interact. energy: -1.320 local terms energy: -171.271697 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -35.530 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -45.405 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: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -567.811461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811461 (E_RNA) where: Base-Base interactions energy: -401.338 where: short stacking energy: -171.852 Base-Backbone interact. energy: 0.046 local terms energy: -166.519472 where: bonds (distance) C4'-P energy: -31.984 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -541.776762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776762 (E_RNA) where: Base-Base interactions energy: -380.999 where: short stacking energy: -166.906 Base-Backbone interact. energy: -1.676 local terms energy: -159.101154 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -29.313 tors. eta vs tors. theta energy: -42.721 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: 6 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -523.305660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.305660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.305660 (E_RNA) where: Base-Base interactions energy: -373.072 where: short stacking energy: -147.080 Base-Backbone interact. energy: -0.759 local terms energy: -149.474130 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -37.519 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -36.544 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: 5, replica: 4 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -485.423002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.423002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.423002 (E_RNA) where: Base-Base interactions energy: -331.689 where: short stacking energy: -140.977 Base-Backbone interact. energy: -2.823 local terms energy: -150.910477 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -31.630 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -35.350 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: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -384.746140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.746140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.746140 (E_RNA) where: Base-Base interactions energy: -250.608 where: short stacking energy: -105.682 Base-Backbone interact. energy: -0.644 local terms energy: -133.494569 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -22.745 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -456.259213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.259213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.259213 (E_RNA) where: Base-Base interactions energy: -318.010 where: short stacking energy: -133.662 Base-Backbone interact. energy: -1.421 local terms energy: -136.828863 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -29.514 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -16.999 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -376.592707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.592707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.592707 (E_RNA) where: Base-Base interactions energy: -247.087 where: short stacking energy: -129.827 Base-Backbone interact. energy: -2.629 local terms energy: -126.876561 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -31.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -395.807433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.807433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.807433 (E_RNA) where: Base-Base interactions energy: -271.281 where: short stacking energy: -109.237 Base-Backbone interact. energy: -1.794 local terms energy: -122.731931 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.285 tors. eta vs tors. theta energy: -27.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -261.371011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.371011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.371011 (E_RNA) where: Base-Base interactions energy: -151.581 where: short stacking energy: -74.497 Base-Backbone interact. energy: 0.313 local terms energy: -110.103294 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.308 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -570.096966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.096966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.096966 (E_RNA) where: Base-Base interactions energy: -396.820 where: short stacking energy: -175.356 Base-Backbone interact. energy: -1.974 local terms energy: -171.302267 where: bonds (distance) C4'-P energy: -31.427 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -35.060 flat angles P-C4'-P energy: -22.433 tors. eta vs tors. theta energy: -49.535 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -553.735092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.735092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.735092 (E_RNA) where: Base-Base interactions energy: -390.435 where: short stacking energy: -174.096 Base-Backbone interact. energy: -1.609 local terms energy: -161.691114 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -44.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -558.062290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.062290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.062290 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -175.184 Base-Backbone interact. energy: -0.837 local terms energy: -163.413463 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -51.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -535.466747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.466747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.466747 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -157.136 Base-Backbone interact. energy: 0.919 local terms energy: -157.072810 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -33.273 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -39.487 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: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -486.102811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.102811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.102811 (E_RNA) where: Base-Base interactions energy: -340.929 where: short stacking energy: -140.125 Base-Backbone interact. energy: 0.075 local terms energy: -145.249196 where: bonds (distance) C4'-P energy: -34.028 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -39.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -468.110996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.110996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.110996 (E_RNA) where: Base-Base interactions energy: -342.567 where: short stacking energy: -140.097 Base-Backbone interact. energy: -1.881 local terms energy: -123.662931 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -17.032 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -32.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -355.256348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.256348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.256348 (E_RNA) where: Base-Base interactions energy: -241.688 where: short stacking energy: -101.807 Base-Backbone interact. energy: 1.524 local terms energy: -115.093318 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -24.191 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -23.095 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: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -399.428615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.428615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.428615 (E_RNA) where: Base-Base interactions energy: -268.847 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.782 local terms energy: -129.799088 where: bonds (distance) C4'-P energy: -22.412 bonds (distance) P-C4' energy: -31.860 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -29.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -365.492722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.492722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.492722 (E_RNA) where: Base-Base interactions energy: -241.902 where: short stacking energy: -107.606 Base-Backbone interact. energy: 1.129 local terms energy: -124.720464 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -22.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -268.565054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.565054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.565054 (E_RNA) where: Base-Base interactions energy: -161.920 where: short stacking energy: -88.308 Base-Backbone interact. energy: -0.324 local terms energy: -106.320139 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -29.970 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -16.945 tors. eta vs tors. theta energy: -12.989 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: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -579.538197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.538197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.538197 (E_RNA) where: Base-Base interactions energy: -403.794 where: short stacking energy: -175.655 Base-Backbone interact. energy: -1.707 local terms energy: -174.037754 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -37.573 flat angles P-C4'-P energy: -23.076 tors. eta vs tors. theta energy: -52.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -549.346178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.346178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.346178 (E_RNA) where: Base-Base interactions energy: -382.363 where: short stacking energy: -167.960 Base-Backbone interact. energy: -0.564 local terms energy: -166.419566 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -25.158 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -569.329189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.329189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.329189 (E_RNA) where: Base-Base interactions energy: -390.712 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.668 local terms energy: -177.948799 where: bonds (distance) C4'-P energy: -33.117 bonds (distance) P-C4' energy: -35.968 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -49.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -527.433594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.433594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.433594 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.446 local terms energy: -144.996571 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -34.427 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -41.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -484.545911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.545911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.545911 (E_RNA) where: Base-Base interactions energy: -342.894 where: short stacking energy: -146.159 Base-Backbone interact. energy: -0.817 local terms energy: -140.835218 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -35.013 flat angles C4'-P-C4' energy: -18.613 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -36.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -483.262469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.262469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.262469 (E_RNA) where: Base-Base interactions energy: -332.715 where: short stacking energy: -147.245 Base-Backbone interact. energy: 0.187 local terms energy: -150.733673 where: bonds (distance) C4'-P energy: -34.598 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -13.046 tors. eta vs tors. theta energy: -43.339 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: 3 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -399.081362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.081362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.081362 (E_RNA) where: Base-Base interactions energy: -266.997 where: short stacking energy: -123.101 Base-Backbone interact. energy: -1.433 local terms energy: -130.651503 where: bonds (distance) C4'-P energy: -30.365 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -15.174 tors. eta vs tors. theta energy: -29.268 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: 2 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -359.504605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.504605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.504605 (E_RNA) where: Base-Base interactions energy: -235.305 where: short stacking energy: -95.267 Base-Backbone interact. energy: -1.582 local terms energy: -122.618044 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -28.325 flat angles P-C4'-P energy: -13.009 tors. eta vs tors. theta energy: -24.691 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: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -323.443886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.443886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.443886 (E_RNA) where: Base-Base interactions energy: -200.403 where: short stacking energy: -96.869 Base-Backbone interact. energy: -1.568 local terms energy: -121.473415 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -14.008 tors. eta vs tors. theta energy: -26.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -272.986448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.986448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.986448 (E_RNA) where: Base-Base interactions energy: -172.071 where: short stacking energy: -73.123 Base-Backbone interact. energy: -0.637 local terms energy: -100.279299 where: bonds (distance) C4'-P energy: -21.919 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -14.654 tors. eta vs tors. theta energy: -13.472 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: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -562.968864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.968864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.968864 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -174.368 Base-Backbone interact. energy: -0.569 local terms energy: -171.231678 where: bonds (distance) C4'-P energy: -31.132 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -581.331778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.331778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.331778 (E_RNA) where: Base-Base interactions energy: -402.393 where: short stacking energy: -179.029 Base-Backbone interact. energy: -0.135 local terms energy: -178.803743 where: bonds (distance) C4'-P energy: -30.944 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -38.163 flat angles P-C4'-P energy: -30.500 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -533.073796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.073796 (E_RNA) where: Base-Base interactions energy: -375.688 where: short stacking energy: -150.239 Base-Backbone interact. energy: -1.638 local terms energy: -155.747230 where: bonds (distance) C4'-P energy: -30.383 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -26.051 tors. eta vs tors. theta energy: -35.618 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: 95 Temperature: 1.050000 Total energy: -510.081246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.081246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.081246 (E_RNA) where: Base-Base interactions energy: -354.188 where: short stacking energy: -141.027 Base-Backbone interact. energy: -1.011 local terms energy: -154.881674 where: bonds (distance) C4'-P energy: -27.588 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -38.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -527.824905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.824905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.824905 (E_RNA) where: Base-Base interactions energy: -371.214 where: short stacking energy: -156.263 Base-Backbone interact. energy: 0.374 local terms energy: -156.984851 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -34.086 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -37.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -472.246826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.246826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.246826 (E_RNA) where: Base-Base interactions energy: -325.805 where: short stacking energy: -140.072 Base-Backbone interact. energy: 0.674 local terms energy: -147.115861 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -21.870 tors. eta vs tors. theta energy: -35.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -399.319963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.319963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.319963 (E_RNA) where: Base-Base interactions energy: -259.186 where: short stacking energy: -114.635 Base-Backbone interact. energy: -0.405 local terms energy: -139.728509 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -27.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -339.672834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.672834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.672834 (E_RNA) where: Base-Base interactions energy: -227.159 where: short stacking energy: -97.299 Base-Backbone interact. energy: 0.886 local terms energy: -113.399770 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -12.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -291.183491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.183491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.183491 (E_RNA) where: Base-Base interactions energy: -175.226 where: short stacking energy: -88.554 Base-Backbone interact. energy: -0.344 local terms energy: -115.613583 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -26.227 flat angles C4'-P-C4' energy: -28.441 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -20.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -340.557316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.557316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.557316 (E_RNA) where: Base-Base interactions energy: -226.914 where: short stacking energy: -90.549 Base-Backbone interact. energy: 1.067 local terms energy: -114.710006 where: bonds (distance) C4'-P energy: -23.120 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -22.005 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: 1, replica: 5 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -605.716669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.716669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.716669 (E_RNA) where: Base-Base interactions energy: -412.914 where: short stacking energy: -186.549 Base-Backbone interact. energy: -1.517 local terms energy: -191.285044 where: bonds (distance) C4'-P energy: -34.517 bonds (distance) P-C4' energy: -35.907 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -29.951 tors. eta vs tors. theta energy: -52.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -564.028528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.028528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.028528 (E_RNA) where: Base-Base interactions energy: -392.610 where: short stacking energy: -170.539 Base-Backbone interact. energy: -1.144 local terms energy: -170.274597 where: bonds (distance) C4'-P energy: -25.471 bonds (distance) P-C4' energy: -34.920 flat angles C4'-P-C4' energy: -35.017 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -51.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.840638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.840638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.840638 (E_RNA) where: Base-Base interactions energy: -390.517 where: short stacking energy: -166.084 Base-Backbone interact. energy: -3.573 local terms energy: -164.749706 where: bonds (distance) C4'-P energy: -32.333 bonds (distance) P-C4' energy: -30.440 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -24.189 tors. eta vs tors. theta energy: -48.536 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: 1 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -517.032226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.032226 (E_RNA) where: Base-Base interactions energy: -370.298 where: short stacking energy: -145.746 Base-Backbone interact. energy: 0.663 local terms energy: -147.397096 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -30.775 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -36.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -491.415704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.415704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.415704 (E_RNA) where: Base-Base interactions energy: -346.265 where: short stacking energy: -161.690 Base-Backbone interact. energy: -0.987 local terms energy: -144.163585 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -19.523 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -41.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -501.486155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.486155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486155 (E_RNA) where: Base-Base interactions energy: -352.914 where: short stacking energy: -151.630 Base-Backbone interact. energy: -1.454 local terms energy: -147.117827 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -37.051 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: 7, replica: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -409.383297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.383297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.383297 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -114.952 Base-Backbone interact. energy: -1.083 local terms energy: -144.719194 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -29.873 flat angles C4'-P-C4' energy: -33.614 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -30.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -362.367793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.367793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.367793 (E_RNA) where: Base-Base interactions energy: -227.195 where: short stacking energy: -103.045 Base-Backbone interact. energy: -0.795 local terms energy: -134.377470 where: bonds (distance) C4'-P energy: -32.458 bonds (distance) P-C4' energy: -26.166 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -16.599 tors. eta vs tors. theta energy: -30.859 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: 9, replica: 9 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -376.826116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.826116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.826116 (E_RNA) where: Base-Base interactions energy: -257.530 where: short stacking energy: -111.490 Base-Backbone interact. energy: -0.689 local terms energy: -118.607009 where: bonds (distance) C4'-P energy: -22.744 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -18.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -288.917491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.917491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.917491 (E_RNA) where: Base-Base interactions energy: -177.957 where: short stacking energy: -86.627 Base-Backbone interact. energy: -1.367 local terms energy: -109.592877 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -22.043 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -12.690 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: 1, replica: 5 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -593.348481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.348481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.348481 (E_RNA) where: Base-Base interactions energy: -414.156 where: short stacking energy: -178.934 Base-Backbone interact. energy: -0.167 local terms energy: -179.024560 where: bonds (distance) C4'-P energy: -34.504 bonds (distance) P-C4' energy: -36.015 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -23.483 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -554.450722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.450722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.450722 (E_RNA) where: Base-Base interactions energy: -386.274 where: short stacking energy: -172.639 Base-Backbone interact. energy: -0.700 local terms energy: -167.476777 where: bonds (distance) C4'-P energy: -32.073 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -553.422041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.422041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.422041 (E_RNA) where: Base-Base interactions energy: -404.829 where: short stacking energy: -158.472 Base-Backbone interact. energy: 2.265 local terms energy: -150.857585 where: bonds (distance) C4'-P energy: -29.950 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -44.744 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: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -503.073000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.073000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.073000 (E_RNA) where: Base-Base interactions energy: -336.397 where: short stacking energy: -149.719 Base-Backbone interact. energy: -0.131 local terms energy: -166.544881 where: bonds (distance) C4'-P energy: -29.143 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -44.778 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: 1 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -496.214295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.214295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.214295 (E_RNA) where: Base-Base interactions energy: -345.954 where: short stacking energy: -153.754 Base-Backbone interact. energy: 0.404 local terms energy: -150.665051 where: bonds (distance) C4'-P energy: -24.797 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -35.430 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -40.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -506.849056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.849056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.849056 (E_RNA) where: Base-Base interactions energy: -354.495 where: short stacking energy: -153.339 Base-Backbone interact. energy: -0.416 local terms energy: -151.938234 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -34.102 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -39.716 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: 7, replica: 3 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -429.649845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.649845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.649845 (E_RNA) where: Base-Base interactions energy: -299.219 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.489 local terms energy: -130.919457 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -31.920 flat angles C4'-P-C4' energy: -24.077 flat angles P-C4'-P energy: -20.125 tors. eta vs tors. theta energy: -35.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -434.022147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.022147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.022147 (E_RNA) where: Base-Base interactions energy: -289.323 where: short stacking energy: -128.823 Base-Backbone interact. energy: -0.323 local terms energy: -144.375637 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.238 flat angles C4'-P-C4' energy: -30.388 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -357.408713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.408713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.408713 (E_RNA) where: Base-Base interactions energy: -234.684 where: short stacking energy: -99.625 Base-Backbone interact. energy: -1.291 local terms energy: -121.433913 where: bonds (distance) C4'-P energy: -19.348 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.604 tors. eta vs tors. theta energy: -26.319 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: 97 Temperature: 1.350000 Total energy: -261.329559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.329559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.329559 (E_RNA) where: Base-Base interactions energy: -167.401 where: short stacking energy: -74.252 Base-Backbone interact. energy: -1.093 local terms energy: -92.835724 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -29.760 flat angles C4'-P-C4' energy: -18.933 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -0.941 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: 1, replica: 5 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -590.971631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.971631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.971631 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -181.556 Base-Backbone interact. energy: 1.339 local terms energy: -178.880396 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -36.548 flat angles P-C4'-P energy: -27.652 tors. eta vs tors. theta energy: -50.025 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: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -562.567160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567160 (E_RNA) where: Base-Base interactions energy: -384.283 where: short stacking energy: -174.683 Base-Backbone interact. energy: -0.704 local terms energy: -177.579740 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.171 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -502.078406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.078406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.078406 (E_RNA) where: Base-Base interactions energy: -355.261 where: short stacking energy: -159.329 Base-Backbone interact. energy: -0.682 local terms energy: -146.136066 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -32.518 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: -40.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -537.631791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.631791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.631791 (E_RNA) where: Base-Base interactions energy: -373.192 where: short stacking energy: -163.693 Base-Backbone interact. energy: -1.219 local terms energy: -163.220609 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -48.816 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: 1 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -517.624100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.624100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.624100 (E_RNA) where: Base-Base interactions energy: -366.388 where: short stacking energy: -151.794 Base-Backbone interact. energy: -0.786 local terms energy: -150.450046 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -30.088 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -479.248115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.248115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248115 (E_RNA) where: Base-Base interactions energy: -340.266 where: short stacking energy: -138.459 Base-Backbone interact. energy: -0.462 local terms energy: -138.520193 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -444.544952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.544952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.544952 (E_RNA) where: Base-Base interactions energy: -300.853 where: short stacking energy: -137.325 Base-Backbone interact. energy: 0.135 local terms energy: -143.826993 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -37.982 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -35.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -426.833819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.833819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.833819 (E_RNA) where: Base-Base interactions energy: -295.760 where: short stacking energy: -131.162 Base-Backbone interact. energy: 1.411 local terms energy: -132.485030 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -16.176 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -298.443111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.443111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.443111 (E_RNA) where: Base-Base interactions energy: -195.144 where: short stacking energy: -92.288 Base-Backbone interact. energy: -0.411 local terms energy: -102.888197 where: bonds (distance) C4'-P energy: -19.871 bonds (distance) P-C4' energy: -20.538 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -16.834 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: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -316.653237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.653237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.653237 (E_RNA) where: Base-Base interactions energy: -198.043 where: short stacking energy: -77.600 Base-Backbone interact. energy: 0.965 local terms energy: -119.575149 where: bonds (distance) C4'-P energy: -28.867 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -17.526 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: 1, replica: 5 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -587.983236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.983236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.983236 (E_RNA) where: Base-Base interactions energy: -413.933 where: short stacking energy: -197.735 Base-Backbone interact. energy: -0.641 local terms energy: -173.409238 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -25.404 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -52.308 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: 99 Temperature: 0.950000 Total energy: -565.954659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.954659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.954659 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -172.892 Base-Backbone interact. energy: -2.073 local terms energy: -166.352528 where: bonds (distance) C4'-P energy: -25.416 bonds (distance) P-C4' energy: -30.741 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -49.305 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: 4 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -513.801125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.801125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.801125 (E_RNA) where: Base-Base interactions energy: -358.165 where: short stacking energy: -160.387 Base-Backbone interact. energy: -0.835 local terms energy: -154.801542 where: bonds (distance) C4'-P energy: -21.256 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.243 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -44.949 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: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -536.295384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.295384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.295384 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -160.328 Base-Backbone interact. energy: -0.828 local terms energy: -164.430799 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -35.197 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -491.138077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.138077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.138077 (E_RNA) where: Base-Base interactions energy: -346.403 where: short stacking energy: -129.806 Base-Backbone interact. energy: 0.804 local terms energy: -145.539616 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -20.912 tors. eta vs tors. theta energy: -35.144 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: 99 Temperature: 1.150000 Total energy: -484.203240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.203240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.203240 (E_RNA) where: Base-Base interactions energy: -333.573 where: short stacking energy: -144.894 Base-Backbone interact. energy: -1.268 local terms energy: -149.362057 where: bonds (distance) C4'-P energy: -22.527 bonds (distance) P-C4' energy: -29.483 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -40.855 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: 6 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -477.322436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.322436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.322436 (E_RNA) where: Base-Base interactions energy: -335.683 where: short stacking energy: -141.381 Base-Backbone interact. energy: -1.212 local terms energy: -140.427167 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -34.051 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: 99 Temperature: 1.250000 Total energy: -404.073291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.073291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.073291 (E_RNA) where: Base-Base interactions energy: -274.718 where: short stacking energy: -124.005 Base-Backbone interact. energy: 0.132 local terms energy: -129.487867 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -13.850 tors. eta vs tors. theta energy: -29.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -310.773224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.773224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.773224 (E_RNA) where: Base-Base interactions energy: -199.871 where: short stacking energy: -89.844 Base-Backbone interact. energy: -0.963 local terms energy: -109.939098 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -23.626 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -17.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -261.918202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.918202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.918202 (E_RNA) where: Base-Base interactions energy: -166.084 where: short stacking energy: -74.354 Base-Backbone interact. energy: -0.643 local terms energy: -95.190939 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -19.414 tors. eta vs tors. theta energy: -3.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -583.092356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.092356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.092356 (E_RNA) where: Base-Base interactions energy: -409.862 where: short stacking energy: -168.135 Base-Backbone interact. energy: -0.681 local terms energy: -172.549287 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -36.611 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -45.758 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -557.929454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.929454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.929454 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -169.862 Base-Backbone interact. energy: -2.270 local terms energy: -162.062872 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.608 flat angles C4'-P-C4' energy: -34.649 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -48.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -550.999029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.999029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.999029 (E_RNA) where: Base-Base interactions energy: -382.923 where: short stacking energy: -159.816 Base-Backbone interact. energy: 0.019 local terms energy: -168.094897 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -31.918 flat angles C4'-P-C4' energy: -36.328 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -49.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -502.048896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.048896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.048896 (E_RNA) where: Base-Base interactions energy: -337.335 where: short stacking energy: -148.043 Base-Backbone interact. energy: -0.599 local terms energy: -164.114482 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -44.880 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: 100 Temperature: 1.100000 Total energy: -499.628667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.628667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.628667 (E_RNA) where: Base-Base interactions energy: -352.180 where: short stacking energy: -156.638 Base-Backbone interact. energy: -0.173 local terms energy: -147.275354 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -34.345 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -15.031 tors. eta vs tors. theta energy: -40.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -481.569672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.569672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.569672 (E_RNA) where: Base-Base interactions energy: -336.966 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.264 local terms energy: -144.340169 where: bonds (distance) C4'-P energy: -21.227 bonds (distance) P-C4' energy: -33.644 flat angles C4'-P-C4' energy: -26.179 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -38.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -452.729616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.729616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.729616 (E_RNA) where: Base-Base interactions energy: -318.480 where: short stacking energy: -125.591 Base-Backbone interact. energy: 1.165 local terms energy: -135.414800 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -33.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -400.539325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.539325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.539325 (E_RNA) where: Base-Base interactions energy: -265.772 where: short stacking energy: -126.032 Base-Backbone interact. energy: -2.417 local terms energy: -132.350424 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -25.428 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: 9, replica: 7 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -305.878262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.878262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.878262 (E_RNA) where: Base-Base interactions energy: -197.757 where: short stacking energy: -89.396 Base-Backbone interact. energy: -0.553 local terms energy: -107.568006 where: bonds (distance) C4'-P energy: -16.795 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -12.847 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: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -267.723509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.723509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.723509 (E_RNA) where: Base-Base interactions energy: -159.675 where: short stacking energy: -78.439 Base-Backbone interact. energy: 1.076 local terms energy: -109.124623 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -20.095 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -7.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -600.412202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.412202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.412202 (E_RNA) where: Base-Base interactions energy: -420.477 where: short stacking energy: -183.894 Base-Backbone interact. energy: -0.041 local terms energy: -179.894711 where: bonds (distance) C4'-P energy: -35.760 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -46.566 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: 8 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -550.674257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.674257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.674257 (E_RNA) where: Base-Base interactions energy: -386.591 where: short stacking energy: -168.615 Base-Backbone interact. energy: -0.119 local terms energy: -163.963752 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -44.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -540.239093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.239093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.239093 (E_RNA) where: Base-Base interactions energy: -385.605 where: short stacking energy: -172.105 Base-Backbone interact. energy: -0.330 local terms energy: -154.304025 where: bonds (distance) C4'-P energy: -16.810 bonds (distance) P-C4' energy: -35.579 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -46.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -509.714754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.714754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.714754 (E_RNA) where: Base-Base interactions energy: -361.005 where: short stacking energy: -154.173 Base-Backbone interact. energy: -0.751 local terms energy: -147.958032 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -25.907 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -487.752903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.752903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.752903 (E_RNA) where: Base-Base interactions energy: -330.103 where: short stacking energy: -141.778 Base-Backbone interact. energy: 0.441 local terms energy: -158.091090 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -34.644 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -42.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -484.769712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.769712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.769712 (E_RNA) where: Base-Base interactions energy: -343.821 where: short stacking energy: -143.856 Base-Backbone interact. energy: -2.182 local terms energy: -138.766343 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -32.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -457.136086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.136086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.136086 (E_RNA) where: Base-Base interactions energy: -315.892 where: short stacking energy: -133.864 Base-Backbone interact. energy: -0.986 local terms energy: -140.258373 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -35.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -415.212237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.212237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.212237 (E_RNA) where: Base-Base interactions energy: -292.894 where: short stacking energy: -134.803 Base-Backbone interact. energy: -0.917 local terms energy: -121.401322 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -24.122 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -34.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -295.947723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.947723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.947723 (E_RNA) where: Base-Base interactions energy: -177.696 where: short stacking energy: -107.429 Base-Backbone interact. energy: -2.197 local terms energy: -116.055003 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -24.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -256.486856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.486856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.486856 (E_RNA) where: Base-Base interactions energy: -156.507 where: short stacking energy: -76.685 Base-Backbone interact. energy: -0.363 local terms energy: -99.616513 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -19.915 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -14.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -598.844733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.844733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.844733 (E_RNA) where: Base-Base interactions energy: -417.392 where: short stacking energy: -178.627 Base-Backbone interact. energy: -2.131 local terms energy: -179.321772 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -34.393 flat angles C4'-P-C4' energy: -36.517 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: -53.154 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: 8 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -564.267951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.267951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.267951 (E_RNA) where: Base-Base interactions energy: -384.177 where: short stacking energy: -167.610 Base-Backbone interact. energy: -0.876 local terms energy: -179.214714 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -36.625 flat angles C4'-P-C4' energy: -40.466 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -47.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -526.056506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.056506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.056506 (E_RNA) where: Base-Base interactions energy: -371.970 where: short stacking energy: -160.370 Base-Backbone interact. energy: -0.114 local terms energy: -153.972482 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -32.182 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -38.873 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -529.806983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.806983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.806983 (E_RNA) where: Base-Base interactions energy: -374.626 where: short stacking energy: -152.821 Base-Backbone interact. energy: -0.553 local terms energy: -154.628199 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.180 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -23.176 tors. eta vs tors. theta energy: -42.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -506.892957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.892957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.892957 (E_RNA) where: Base-Base interactions energy: -355.530 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.570 local terms energy: -150.793381 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -30.650 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -47.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -472.001230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.001230 (E_RNA) where: Base-Base interactions energy: -328.205 where: short stacking energy: -139.379 Base-Backbone interact. energy: -0.452 local terms energy: -143.344619 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -28.383 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -472.112177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.112177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.112177 (E_RNA) where: Base-Base interactions energy: -317.746 where: short stacking energy: -120.995 Base-Backbone interact. energy: -1.935 local terms energy: -152.431482 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -35.495 flat angles P-C4'-P energy: -17.790 tors. eta vs tors. theta energy: -36.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -413.699633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.699633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.699633 (E_RNA) where: Base-Base interactions energy: -268.997 where: short stacking energy: -117.475 Base-Backbone interact. energy: -0.568 local terms energy: -144.135064 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -300.523308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.523308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.523308 (E_RNA) where: Base-Base interactions energy: -195.927 where: short stacking energy: -87.518 Base-Backbone interact. energy: -0.454 local terms energy: -104.142528 where: bonds (distance) C4'-P energy: -20.703 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -18.287 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: 10, replica: 7 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -257.451012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.451012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.451012 (E_RNA) where: Base-Base interactions energy: -153.203 where: short stacking energy: -76.443 Base-Backbone interact. energy: -0.439 local terms energy: -103.809049 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -22.593 flat angles P-C4'-P energy: -10.562 tors. eta vs tors. theta energy: -8.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -594.997714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.997714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.997714 (E_RNA) where: Base-Base interactions energy: -423.539 where: short stacking energy: -183.030 Base-Backbone interact. energy: -1.609 local terms energy: -169.849790 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -34.823 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -50.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -559.044952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044952 (E_RNA) where: Base-Base interactions energy: -390.269 where: short stacking energy: -170.462 Base-Backbone interact. energy: -0.370 local terms energy: -168.405810 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -33.750 flat angles C4'-P-C4' energy: -33.565 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -46.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -525.554813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.554813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.554813 (E_RNA) where: Base-Base interactions energy: -377.194 where: short stacking energy: -159.079 Base-Backbone interact. energy: -0.082 local terms energy: -148.279518 where: bonds (distance) C4'-P energy: -20.773 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -37.167 flat angles P-C4'-P energy: -24.558 tors. eta vs tors. theta energy: -37.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -537.495511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.495511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.495511 (E_RNA) where: Base-Base interactions energy: -379.259 where: short stacking energy: -160.246 Base-Backbone interact. energy: 4.719 local terms energy: -162.956071 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -35.187 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -490.560048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.560048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.560048 (E_RNA) where: Base-Base interactions energy: -338.342 where: short stacking energy: -141.706 Base-Backbone interact. energy: 0.276 local terms energy: -152.493604 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.518 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -40.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -477.850390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.850390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.850390 (E_RNA) where: Base-Base interactions energy: -324.053 where: short stacking energy: -146.169 Base-Backbone interact. energy: -0.245 local terms energy: -153.552378 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -36.235 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -42.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -453.192615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.192615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.192615 (E_RNA) where: Base-Base interactions energy: -316.776 where: short stacking energy: -129.971 Base-Backbone interact. energy: -0.385 local terms energy: -136.031099 where: bonds (distance) C4'-P energy: -23.344 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -27.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -414.606028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.606028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.606028 (E_RNA) where: Base-Base interactions energy: -276.884 where: short stacking energy: -133.054 Base-Backbone interact. energy: -0.737 local terms energy: -136.984870 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -26.964 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -38.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -285.862254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.862254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.862254 (E_RNA) where: Base-Base interactions energy: -182.963 where: short stacking energy: -86.289 Base-Backbone interact. energy: -0.505 local terms energy: -102.393447 where: bonds (distance) C4'-P energy: -25.983 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -10.711 tors. eta vs tors. theta energy: -14.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -280.136925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.136925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.136925 (E_RNA) where: Base-Base interactions energy: -170.983 where: short stacking energy: -88.884 Base-Backbone interact. energy: -0.172 local terms energy: -108.982164 where: bonds (distance) C4'-P energy: -18.520 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -16.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -603.050976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.050976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.050976 (E_RNA) where: Base-Base interactions energy: -431.407 where: short stacking energy: -183.509 Base-Backbone interact. energy: -1.433 local terms energy: -170.211019 where: bonds (distance) C4'-P energy: -20.598 bonds (distance) P-C4' energy: -36.582 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -23.997 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -549.745337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.745337 (E_RNA) where: Base-Base interactions energy: -378.103 where: short stacking energy: -157.805 Base-Backbone interact. energy: -1.139 local terms energy: -170.503185 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -35.190 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -570.134781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.134781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.134781 (E_RNA) where: Base-Base interactions energy: -398.632 where: short stacking energy: -176.272 Base-Backbone interact. energy: -0.987 local terms energy: -170.515438 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -36.323 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -49.277 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -531.599210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.599210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.599210 (E_RNA) where: Base-Base interactions energy: -377.349 where: short stacking energy: -164.632 Base-Backbone interact. energy: 0.390 local terms energy: -154.639735 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -45.357 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: 4 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -497.703262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.703262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.703262 (E_RNA) where: Base-Base interactions energy: -342.266 where: short stacking energy: -155.306 Base-Backbone interact. energy: 2.801 local terms energy: -158.238869 where: bonds (distance) C4'-P energy: -32.813 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -24.428 tors. eta vs tors. theta energy: -43.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -487.626521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.626521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.626521 (E_RNA) where: Base-Base interactions energy: -347.987 where: short stacking energy: -141.976 Base-Backbone interact. energy: -0.290 local terms energy: -139.348783 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -412.740672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.740672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.740672 (E_RNA) where: Base-Base interactions energy: -274.737 where: short stacking energy: -128.391 Base-Backbone interact. energy: 0.599 local terms energy: -138.601799 where: bonds (distance) C4'-P energy: -19.148 bonds (distance) P-C4' energy: -31.734 flat angles C4'-P-C4' energy: -36.578 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -35.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -460.208620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.208620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.208620 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -138.297 Base-Backbone interact. energy: -1.613 local terms energy: -142.358788 where: bonds (distance) C4'-P energy: -25.048 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -38.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -274.534284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.534284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.534284 (E_RNA) where: Base-Base interactions energy: -168.204 where: short stacking energy: -90.590 Base-Backbone interact. energy: -0.198 local terms energy: -106.131627 where: bonds (distance) C4'-P energy: -15.757 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -20.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -267.321797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.321797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.321797 (E_RNA) where: Base-Base interactions energy: -166.304 where: short stacking energy: -79.740 Base-Backbone interact. energy: -0.686 local terms energy: -100.331771 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -21.513 flat angles C4'-P-C4' energy: -27.261 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -9.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -605.353835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.353835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.353835 (E_RNA) where: Base-Base interactions energy: -423.869 where: short stacking energy: -183.181 Base-Backbone interact. energy: -0.144 local terms energy: -181.341144 where: bonds (distance) C4'-P energy: -32.551 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.566 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: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -563.420187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.420187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.420187 (E_RNA) where: Base-Base interactions energy: -395.353 where: short stacking energy: -161.653 Base-Backbone interact. energy: -2.473 local terms energy: -165.594843 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -34.496 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -43.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -554.307475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.307475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.307475 (E_RNA) where: Base-Base interactions energy: -382.500 where: short stacking energy: -153.595 Base-Backbone interact. energy: -1.610 local terms energy: -170.197797 where: bonds (distance) C4'-P energy: -31.209 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -36.968 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -46.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -532.376775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.376775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.376775 (E_RNA) where: Base-Base interactions energy: -366.066 where: short stacking energy: -149.857 Base-Backbone interact. energy: 0.030 local terms energy: -166.341474 where: bonds (distance) C4'-P energy: -32.024 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -42.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -489.834667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.834667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.834667 (E_RNA) where: Base-Base interactions energy: -338.431 where: short stacking energy: -158.339 Base-Backbone interact. energy: -0.003 local terms energy: -151.400729 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -437.646699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.646699 (E_RNA) where: Base-Base interactions energy: -292.229 where: short stacking energy: -140.138 Base-Backbone interact. energy: -0.270 local terms energy: -145.147888 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -27.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -468.660132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.660132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.660132 (E_RNA) where: Base-Base interactions energy: -329.475 where: short stacking energy: -131.822 Base-Backbone interact. energy: 0.979 local terms energy: -140.164307 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -38.275 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: 6 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -459.065192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.065192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.065192 (E_RNA) where: Base-Base interactions energy: -330.059 where: short stacking energy: -147.718 Base-Backbone interact. energy: -0.870 local terms energy: -128.136804 where: bonds (distance) C4'-P energy: -17.556 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -36.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -274.970249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.970249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.970249 (E_RNA) where: Base-Base interactions energy: -159.272 where: short stacking energy: -83.475 Base-Backbone interact. energy: -0.236 local terms energy: -115.462782 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -12.300 tors. eta vs tors. theta energy: -16.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -233.255684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.255684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.255684 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -77.049 Base-Backbone interact. energy: -0.908 local terms energy: -99.651953 where: bonds (distance) C4'-P energy: -20.508 bonds (distance) P-C4' energy: -20.913 flat angles C4'-P-C4' energy: -24.255 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -11.975 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: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -602.001100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.001100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.001100 (E_RNA) where: Base-Base interactions energy: -418.857 where: short stacking energy: -179.213 Base-Backbone interact. energy: -0.318 local terms energy: -182.826578 where: bonds (distance) C4'-P energy: -34.204 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -35.382 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -54.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -572.173932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.173932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.173932 (E_RNA) where: Base-Base interactions energy: -392.257 where: short stacking energy: -170.844 Base-Backbone interact. energy: -0.685 local terms energy: -179.231631 where: bonds (distance) C4'-P energy: -32.164 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -51.199 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: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -537.280412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.280412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.280412 (E_RNA) where: Base-Base interactions energy: -376.790 where: short stacking energy: -159.591 Base-Backbone interact. energy: -1.076 local terms energy: -159.414025 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -32.080 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -41.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -538.942840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.942840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.942840 (E_RNA) where: Base-Base interactions energy: -380.351 where: short stacking energy: -159.754 Base-Backbone interact. energy: -0.996 local terms energy: -157.595595 where: bonds (distance) C4'-P energy: -34.030 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -11.566 tors. eta vs tors. theta energy: -47.121 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: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -453.565214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.565214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.565214 (E_RNA) where: Base-Base interactions energy: -314.499 where: short stacking energy: -127.219 Base-Backbone interact. energy: -1.244 local terms energy: -137.821997 where: bonds (distance) C4'-P energy: -33.110 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -28.745 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: 6, replica: 4 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -491.668893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.668893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.668893 (E_RNA) where: Base-Base interactions energy: -336.077 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.574 local terms energy: -155.017921 where: bonds (distance) C4'-P energy: -27.381 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -493.309354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.309354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.309354 (E_RNA) where: Base-Base interactions energy: -341.351 where: short stacking energy: -150.382 Base-Backbone interact. energy: -0.129 local terms energy: -151.829343 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -33.252 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -41.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -400.377636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377636 (E_RNA) where: Base-Base interactions energy: -267.299 where: short stacking energy: -107.348 Base-Backbone interact. energy: -1.629 local terms energy: -131.449180 where: bonds (distance) C4'-P energy: -33.106 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -17.955 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: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -288.299220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.299220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.299220 (E_RNA) where: Base-Base interactions energy: -173.438 where: short stacking energy: -94.491 Base-Backbone interact. energy: -0.577 local terms energy: -114.284338 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -18.058 flat angles P-C4'-P energy: -11.879 tors. eta vs tors. theta energy: -26.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -261.447387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.447387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.447387 (E_RNA) where: Base-Base interactions energy: -159.024 where: short stacking energy: -79.945 Base-Backbone interact. energy: 0.297 local terms energy: -102.720659 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -24.035 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -9.057 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: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -592.685650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.685650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.685650 (E_RNA) where: Base-Base interactions energy: -408.118 where: short stacking energy: -175.107 Base-Backbone interact. energy: -0.989 local terms energy: -183.579032 where: bonds (distance) C4'-P energy: -33.453 bonds (distance) P-C4' energy: -32.882 flat angles C4'-P-C4' energy: -38.054 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -53.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -562.266740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.266740 (E_RNA) where: Base-Base interactions energy: -397.249 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.874 local terms energy: -164.143938 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -535.821343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.821343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.821343 (E_RNA) where: Base-Base interactions energy: -375.467 where: short stacking energy: -163.795 Base-Backbone interact. energy: -0.819 local terms energy: -159.535037 where: bonds (distance) C4'-P energy: -31.280 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -48.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -545.182414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.182414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.182414 (E_RNA) where: Base-Base interactions energy: -375.325 where: short stacking energy: -165.676 Base-Backbone interact. energy: -2.170 local terms energy: -167.687397 where: bonds (distance) C4'-P energy: -31.992 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -456.444204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.444204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.444204 (E_RNA) where: Base-Base interactions energy: -301.817 where: short stacking energy: -143.795 Base-Backbone interact. energy: -0.187 local terms energy: -154.440050 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -35.340 flat angles C4'-P-C4' energy: -24.818 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -492.018489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.018489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.018489 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -147.490 Base-Backbone interact. energy: -0.026 local terms energy: -159.844057 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -43.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -470.371586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.371586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.371586 (E_RNA) where: Base-Base interactions energy: -334.831 where: short stacking energy: -146.152 Base-Backbone interact. energy: 0.981 local terms energy: -136.521456 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -36.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -343.557545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.557545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.557545 (E_RNA) where: Base-Base interactions energy: -224.574 where: short stacking energy: -102.070 Base-Backbone interact. energy: -0.440 local terms energy: -118.543541 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -23.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -280.541741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.541741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.541741 (E_RNA) where: Base-Base interactions energy: -164.501 where: short stacking energy: -92.259 Base-Backbone interact. energy: -0.026 local terms energy: -116.014771 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -22.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -284.041828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.041828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.041828 (E_RNA) where: Base-Base interactions energy: -178.547 where: short stacking energy: -82.515 Base-Backbone interact. energy: -1.270 local terms energy: -104.224711 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.327 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -9.727 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: 1, replica: 5 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -594.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.137432 (E_RNA) where: Base-Base interactions energy: -418.634 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.259 local terms energy: -175.244806 where: bonds (distance) C4'-P energy: -34.335 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.134 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -568.425896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.425896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.425896 (E_RNA) where: Base-Base interactions energy: -401.417 where: short stacking energy: -162.816 Base-Backbone interact. energy: -1.073 local terms energy: -165.935898 where: bonds (distance) C4'-P energy: -30.106 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -46.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -539.091029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.091029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.091029 (E_RNA) where: Base-Base interactions energy: -381.991 where: short stacking energy: -165.339 Base-Backbone interact. energy: -0.699 local terms energy: -156.401231 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -26.231 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -537.842525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.842525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.842525 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -161.803 Base-Backbone interact. energy: -1.220 local terms energy: -165.339347 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -37.002 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -46.658 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: 5, replica: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -494.379534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.379534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.379534 (E_RNA) where: Base-Base interactions energy: -333.778 where: short stacking energy: -151.193 Base-Backbone interact. energy: -0.070 local terms energy: -160.531094 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -33.770 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -41.020 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: 6, replica: 3 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -445.226160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.226160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.226160 (E_RNA) where: Base-Base interactions energy: -297.355 where: short stacking energy: -131.869 Base-Backbone interact. energy: 3.481 local terms energy: -151.352306 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -27.372 flat angles P-C4'-P energy: -22.878 tors. eta vs tors. theta energy: -35.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -472.595211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.595211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.595211 (E_RNA) where: Base-Base interactions energy: -340.385 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.039 local terms energy: -132.172037 where: bonds (distance) C4'-P energy: -23.558 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -354.633197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.633197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.633197 (E_RNA) where: Base-Base interactions energy: -216.642 where: short stacking energy: -96.609 Base-Backbone interact. energy: -0.181 local terms energy: -137.810187 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -22.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -319.255733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.255733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.255733 (E_RNA) where: Base-Base interactions energy: -198.256 where: short stacking energy: -107.780 Base-Backbone interact. energy: -0.223 local terms energy: -120.776463 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -30.292 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -23.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -250.089119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.089119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.089119 (E_RNA) where: Base-Base interactions energy: -148.132 where: short stacking energy: -74.892 Base-Backbone interact. energy: -0.096 local terms energy: -101.860893 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -24.140 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -5.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -597.432208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.432208 (E_RNA) where: Base-Base interactions energy: -425.877 where: short stacking energy: -181.712 Base-Backbone interact. energy: -0.496 local terms energy: -171.058764 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -37.101 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -52.334 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: 109 Temperature: 0.950000 Total energy: -578.758137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.758137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.758137 (E_RNA) where: Base-Base interactions energy: -410.290 where: short stacking energy: -159.584 Base-Backbone interact. energy: -0.391 local terms energy: -168.077425 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -33.990 flat angles C4'-P-C4' energy: -35.779 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -48.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -542.398959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.398959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.398959 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -164.186 Base-Backbone interact. energy: -0.429 local terms energy: -168.021135 where: bonds (distance) C4'-P energy: -33.789 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -43.646 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: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -533.199326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199326 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -155.576 Base-Backbone interact. energy: -1.513 local terms energy: -158.282090 where: bonds (distance) C4'-P energy: -26.495 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -41.178 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: 109 Temperature: 1.100000 Total energy: -499.530083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.530083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.530083 (E_RNA) where: Base-Base interactions energy: -349.372 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.963 local terms energy: -149.194290 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -41.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -469.722208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.722208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.722208 (E_RNA) where: Base-Base interactions energy: -328.914 where: short stacking energy: -143.739 Base-Backbone interact. energy: 1.299 local terms energy: -142.107059 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -31.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -424.885671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.885671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.885671 (E_RNA) where: Base-Base interactions energy: -279.547 where: short stacking energy: -130.251 Base-Backbone interact. energy: -0.220 local terms energy: -145.118492 where: bonds (distance) C4'-P energy: -34.023 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -31.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -379.068153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.068153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.068153 (E_RNA) where: Base-Base interactions energy: -258.793 where: short stacking energy: -122.396 Base-Backbone interact. energy: 2.153 local terms energy: -122.428494 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -25.644 flat angles P-C4'-P energy: -17.472 tors. eta vs tors. theta energy: -25.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -283.407513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.407513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.407513 (E_RNA) where: Base-Base interactions energy: -183.642 where: short stacking energy: -68.465 Base-Backbone interact. energy: 1.823 local terms energy: -101.588366 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -31.170 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -15.136 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: 10, replica: 7 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -240.216385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.216385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.216385 (E_RNA) where: Base-Base interactions energy: -150.680 where: short stacking energy: -83.849 Base-Backbone interact. energy: -0.831 local terms energy: -88.705129 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -23.559 flat angles C4'-P-C4' energy: -13.347 flat angles P-C4'-P energy: -8.153 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: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -597.890153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.890153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.890153 (E_RNA) where: Base-Base interactions energy: -417.814 where: short stacking energy: -186.069 Base-Backbone interact. energy: -0.313 local terms energy: -179.763135 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -37.861 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -29.996 tors. eta vs tors. theta energy: -46.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -562.661469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661469 (E_RNA) where: Base-Base interactions energy: -396.315 where: short stacking energy: -165.154 Base-Backbone interact. energy: -0.510 local terms energy: -165.836312 where: bonds (distance) C4'-P energy: -29.720 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -534.633814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.633814 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -149.243 Base-Backbone interact. energy: -1.242 local terms energy: -172.838246 where: bonds (distance) C4'-P energy: -32.773 bonds (distance) P-C4' energy: -34.027 flat angles C4'-P-C4' energy: -37.294 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -42.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -543.385689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.385689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.385689 (E_RNA) where: Base-Base interactions energy: -380.147 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.274 local terms energy: -162.964527 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -494.631309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.631309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.631309 (E_RNA) where: Base-Base interactions energy: -336.749 where: short stacking energy: -140.251 Base-Backbone interact. energy: -0.852 local terms energy: -157.030602 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -34.354 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -36.576 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: 1 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -477.562166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.562166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.562166 (E_RNA) where: Base-Base interactions energy: -337.163 where: short stacking energy: -144.887 Base-Backbone interact. energy: 0.428 local terms energy: -140.827860 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -29.892 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -35.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -442.053686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.053686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.053686 (E_RNA) where: Base-Base interactions energy: -308.950 where: short stacking energy: -129.945 Base-Backbone interact. energy: 0.572 local terms energy: -133.675663 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -31.966 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.133 tors. eta vs tors. theta energy: -22.102 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: 3 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -375.911708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.911708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.911708 (E_RNA) where: Base-Base interactions energy: -258.438 where: short stacking energy: -107.320 Base-Backbone interact. energy: -0.853 local terms energy: -116.620886 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -19.107 flat angles C4'-P-C4' energy: -22.068 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -26.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -293.800713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.800713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.800713 (E_RNA) where: Base-Base interactions energy: -183.032 where: short stacking energy: -93.692 Base-Backbone interact. energy: 0.280 local terms energy: -111.048580 where: bonds (distance) C4'-P energy: -22.975 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -23.205 flat angles P-C4'-P energy: -17.349 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: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -234.308875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.308875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.308875 (E_RNA) where: Base-Base interactions energy: -141.857 where: short stacking energy: -76.665 Base-Backbone interact. energy: -0.031 local terms energy: -92.421225 where: bonds (distance) C4'-P energy: -29.229 bonds (distance) P-C4' energy: -22.619 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -18.460 tors. eta vs tors. theta energy: -1.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -593.978752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978752 (E_RNA) where: Base-Base interactions energy: -423.452 where: short stacking energy: -184.563 Base-Backbone interact. energy: 0.858 local terms energy: -171.384308 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -577.881968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.881968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.881968 (E_RNA) where: Base-Base interactions energy: -405.309 where: short stacking energy: -165.534 Base-Backbone interact. energy: -0.325 local terms energy: -172.248339 where: bonds (distance) C4'-P energy: -34.123 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -47.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -556.297047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.297047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.297047 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -159.955 Base-Backbone interact. energy: -0.367 local terms energy: -168.054703 where: bonds (distance) C4'-P energy: -33.069 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -35.441 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -38.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -503.068031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.068031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.068031 (E_RNA) where: Base-Base interactions energy: -338.422 where: short stacking energy: -156.643 Base-Backbone interact. energy: -1.795 local terms energy: -162.851678 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -33.543 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -44.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -532.161015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.161015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.161015 (E_RNA) where: Base-Base interactions energy: -366.192 where: short stacking energy: -146.709 Base-Backbone interact. energy: -1.283 local terms energy: -164.686748 where: bonds (distance) C4'-P energy: -30.674 bonds (distance) P-C4' energy: -30.501 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -25.388 tors. eta vs tors. theta energy: -46.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -472.592833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.592833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.592833 (E_RNA) where: Base-Base interactions energy: -333.043 where: short stacking energy: -144.297 Base-Backbone interact. energy: 1.605 local terms energy: -141.154726 where: bonds (distance) C4'-P energy: -23.196 bonds (distance) P-C4' energy: -24.390 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -42.320 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: 7, replica: 6 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -434.415348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.415348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.415348 (E_RNA) where: Base-Base interactions energy: -303.277 where: short stacking energy: -134.063 Base-Backbone interact. energy: -0.645 local terms energy: -130.492876 where: bonds (distance) C4'-P energy: -21.806 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -16.424 tors. eta vs tors. theta energy: -30.386 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: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -426.457952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.457952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.457952 (E_RNA) where: Base-Base interactions energy: -299.309 where: short stacking energy: -130.180 Base-Backbone interact. energy: -0.496 local terms energy: -126.653104 where: bonds (distance) C4'-P energy: -26.765 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -13.218 tors. eta vs tors. theta energy: -30.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -310.813927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.813927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.813927 (E_RNA) where: Base-Base interactions energy: -180.423 where: short stacking energy: -99.995 Base-Backbone interact. energy: -0.279 local terms energy: -130.111754 where: bonds (distance) C4'-P energy: -24.744 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -21.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -237.997547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.997547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.997547 (E_RNA) where: Base-Base interactions energy: -145.608 where: short stacking energy: -72.358 Base-Backbone interact. energy: -1.454 local terms energy: -90.935430 where: bonds (distance) C4'-P energy: -18.786 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -19.187 flat angles P-C4'-P energy: -17.268 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -586.988819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.988819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.988819 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -174.979 Base-Backbone interact. energy: -1.516 local terms energy: -178.223562 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -54.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -563.052656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.052656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.052656 (E_RNA) where: Base-Base interactions energy: -403.231 where: short stacking energy: -163.889 Base-Backbone interact. energy: -0.447 local terms energy: -159.375290 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -36.295 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -44.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -539.067208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.067208 (E_RNA) where: Base-Base interactions energy: -376.932 where: short stacking energy: -164.661 Base-Backbone interact. energy: 1.448 local terms energy: -163.583907 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -35.789 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -44.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -521.358771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.358771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.358771 (E_RNA) where: Base-Base interactions energy: -363.682 where: short stacking energy: -168.140 Base-Backbone interact. energy: -0.261 local terms energy: -157.415922 where: bonds (distance) C4'-P energy: -32.118 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -35.781 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -47.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -520.955290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.955290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.955290 (E_RNA) where: Base-Base interactions energy: -364.311 where: short stacking energy: -154.357 Base-Backbone interact. energy: -0.306 local terms energy: -156.338003 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -15.179 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -464.589689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.589689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.589689 (E_RNA) where: Base-Base interactions energy: -313.395 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.600 local terms energy: -150.594439 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -30.899 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.753 tors. eta vs tors. theta energy: -27.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -433.506759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.506759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.506759 (E_RNA) where: Base-Base interactions energy: -319.200 where: short stacking energy: -130.705 Base-Backbone interact. energy: 0.718 local terms energy: -115.024730 where: bonds (distance) C4'-P energy: -15.406 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -20.845 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -32.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -396.174286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.174286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.174286 (E_RNA) where: Base-Base interactions energy: -272.376 where: short stacking energy: -110.923 Base-Backbone interact. energy: -0.262 local terms energy: -123.536538 where: bonds (distance) C4'-P energy: -33.457 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -25.254 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -251.405792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.405792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.405792 (E_RNA) where: Base-Base interactions energy: -142.627 where: short stacking energy: -62.140 Base-Backbone interact. energy: -0.962 local terms energy: -107.816544 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -32.559 flat angles C4'-P-C4' energy: -24.291 flat angles P-C4'-P energy: -13.749 tors. eta vs tors. theta energy: -7.675 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: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -265.182011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.182011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.182011 (E_RNA) where: Base-Base interactions energy: -151.769 where: short stacking energy: -70.158 Base-Backbone interact. energy: -0.082 local terms energy: -113.331451 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -35.441 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -14.242 tors. eta vs tors. theta energy: -8.559 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: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -593.748754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.748754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.748754 (E_RNA) where: Base-Base interactions energy: -421.292 where: short stacking energy: -183.077 Base-Backbone interact. energy: -0.023 local terms energy: -172.433353 where: bonds (distance) C4'-P energy: -30.736 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -37.400 flat angles P-C4'-P energy: -22.388 tors. eta vs tors. theta energy: -52.704 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: 113 Temperature: 0.950000 Total energy: -571.973113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.973113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.973113 (E_RNA) where: Base-Base interactions energy: -409.619 where: short stacking energy: -167.589 Base-Backbone interact. energy: -0.074 local terms energy: -162.279363 where: bonds (distance) C4'-P energy: -30.888 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.440 flat angles P-C4'-P energy: -22.701 tors. eta vs tors. theta energy: -39.803 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: 3, replica: 8 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -539.173507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.173507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.173507 (E_RNA) where: Base-Base interactions energy: -379.058 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.460 local terms energy: -159.655451 where: bonds (distance) C4'-P energy: -33.730 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -40.811 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: 4, replica: 9 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -539.907489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.907489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.907489 (E_RNA) where: Base-Base interactions energy: -380.804 where: short stacking energy: -164.611 Base-Backbone interact. energy: -0.475 local terms energy: -158.628563 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -46.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -487.743798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.743798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.743798 (E_RNA) where: Base-Base interactions energy: -342.277 where: short stacking energy: -165.309 Base-Backbone interact. energy: -0.005 local terms energy: -145.461529 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -21.642 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -41.117 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: 1 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -483.415889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.415889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.415889 (E_RNA) where: Base-Base interactions energy: -344.969 where: short stacking energy: -143.609 Base-Backbone interact. energy: -0.249 local terms energy: -138.197497 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -40.803 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: 7, replica: 3 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -412.088417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.088417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.088417 (E_RNA) where: Base-Base interactions energy: -285.291 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.749 local terms energy: -126.048084 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -25.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -455.662930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.662930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.662930 (E_RNA) where: Base-Base interactions energy: -330.007 where: short stacking energy: -126.307 Base-Backbone interact. energy: -1.133 local terms energy: -124.522661 where: bonds (distance) C4'-P energy: -21.948 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -24.099 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -33.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -309.977408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.977408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.977408 (E_RNA) where: Base-Base interactions energy: -184.850 where: short stacking energy: -84.522 Base-Backbone interact. energy: -1.199 local terms energy: -123.928113 where: bonds (distance) C4'-P energy: -20.667 bonds (distance) P-C4' energy: -32.739 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -16.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -278.283801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.283801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.283801 (E_RNA) where: Base-Base interactions energy: -170.651 where: short stacking energy: -77.542 Base-Backbone interact. energy: -0.984 local terms energy: -106.647967 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -25.965 flat angles P-C4'-P energy: -12.529 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: 1, replica: 5 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -583.696710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.696710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.696710 (E_RNA) where: Base-Base interactions energy: -402.699 where: short stacking energy: -189.277 Base-Backbone interact. energy: -0.299 local terms energy: -180.698526 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -37.309 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -53.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -557.526462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.526462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.526462 (E_RNA) where: Base-Base interactions energy: -383.659 where: short stacking energy: -170.801 Base-Backbone interact. energy: -0.054 local terms energy: -173.813482 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -36.944 flat angles C4'-P-C4' energy: -36.893 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -46.591 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: 3, replica: 9 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -542.852375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.852375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.852375 (E_RNA) where: Base-Base interactions energy: -373.173 where: short stacking energy: -156.501 Base-Backbone interact. energy: -0.129 local terms energy: -169.549985 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -534.407819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.407819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.407819 (E_RNA) where: Base-Base interactions energy: -373.563 where: short stacking energy: -163.845 Base-Backbone interact. energy: -1.416 local terms energy: -159.429341 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -37.537 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -498.952728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952728 (E_RNA) where: Base-Base interactions energy: -344.640 where: short stacking energy: -162.902 Base-Backbone interact. energy: 0.582 local terms energy: -154.894831 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -41.617 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: 114 Temperature: 1.150000 Total energy: -487.044465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.044465 (E_RNA) where: Base-Base interactions energy: -343.348 where: short stacking energy: -150.345 Base-Backbone interact. energy: -0.091 local terms energy: -143.605687 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -17.119 tors. eta vs tors. theta energy: -38.477 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: 6 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -496.210161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.210161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.210161 (E_RNA) where: Base-Base interactions energy: -353.112 where: short stacking energy: -144.454 Base-Backbone interact. energy: -1.659 local terms energy: -141.438548 where: bonds (distance) C4'-P energy: -27.858 bonds (distance) P-C4' energy: -27.930 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -41.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -432.616345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.616345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.616345 (E_RNA) where: Base-Base interactions energy: -288.845 where: short stacking energy: -123.732 Base-Backbone interact. energy: -0.354 local terms energy: -143.417701 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -37.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -312.762717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.762717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.762717 (E_RNA) where: Base-Base interactions energy: -187.536 where: short stacking energy: -85.538 Base-Backbone interact. energy: -1.719 local terms energy: -123.507492 where: bonds (distance) C4'-P energy: -28.512 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -20.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -299.990145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.990145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.990145 (E_RNA) where: Base-Base interactions energy: -190.784 where: short stacking energy: -76.373 Base-Backbone interact. energy: -0.518 local terms energy: -108.688055 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -24.343 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -15.133 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: 1, replica: 5 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -582.846911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.846911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.846911 (E_RNA) where: Base-Base interactions energy: -409.492 where: short stacking energy: -185.950 Base-Backbone interact. energy: -0.263 local terms energy: -173.092305 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -52.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -570.283596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.283596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.283596 (E_RNA) where: Base-Base interactions energy: -392.481 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.354 local terms energy: -177.449173 where: bonds (distance) C4'-P energy: -29.499 bonds (distance) P-C4' energy: -36.730 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -548.898248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.898248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.898248 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -166.152 Base-Backbone interact. energy: -1.427 local terms energy: -159.611318 where: bonds (distance) C4'-P energy: -32.513 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -47.994 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: 8 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -546.848446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.848446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.848446 (E_RNA) where: Base-Base interactions energy: -386.200 where: short stacking energy: -157.339 Base-Backbone interact. energy: -1.982 local terms energy: -158.666458 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -45.849 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: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -492.672093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.672093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.672093 (E_RNA) where: Base-Base interactions energy: -337.114 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.305 local terms energy: -155.253387 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -22.591 tors. eta vs tors. theta energy: -42.793 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: 6 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -517.938550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.938550 (E_RNA) where: Base-Base interactions energy: -348.347 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.740 local terms energy: -168.851516 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -47.682 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: 1 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -471.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.114939 (E_RNA) where: Base-Base interactions energy: -337.143 where: short stacking energy: -130.829 Base-Backbone interact. energy: -0.287 local terms energy: -133.684433 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -15.567 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -428.065214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.065214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.065214 (E_RNA) where: Base-Base interactions energy: -287.734 where: short stacking energy: -140.466 Base-Backbone interact. energy: -0.016 local terms energy: -140.315760 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -34.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -300.270418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.270418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.270418 (E_RNA) where: Base-Base interactions energy: -187.890 where: short stacking energy: -88.201 Base-Backbone interact. energy: -0.663 local terms energy: -111.718157 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -26.220 flat angles P-C4'-P energy: -14.710 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: 10, replica: 2 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -285.790371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.790371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.790371 (E_RNA) where: Base-Base interactions energy: -184.782 where: short stacking energy: -87.596 Base-Backbone interact. energy: -0.253 local terms energy: -100.755627 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -26.604 flat angles C4'-P-C4' energy: -28.493 flat angles P-C4'-P energy: -9.236 tors. eta vs tors. theta energy: -13.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -574.231475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.231475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.231475 (E_RNA) where: Base-Base interactions energy: -397.181 where: short stacking energy: -177.369 Base-Backbone interact. energy: -0.123 local terms energy: -176.927507 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -27.185 tors. eta vs tors. theta energy: -50.301 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: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -577.003624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.003624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.003624 (E_RNA) where: Base-Base interactions energy: -392.860 where: short stacking energy: -176.046 Base-Backbone interact. energy: -0.057 local terms energy: -184.086925 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -52.258 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -527.321605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.321605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.321605 (E_RNA) where: Base-Base interactions energy: -378.577 where: short stacking energy: -149.135 Base-Backbone interact. energy: -0.560 local terms energy: -148.185171 where: bonds (distance) C4'-P energy: -30.593 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -32.180 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -38.087 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: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -536.938925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.938925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938925 (E_RNA) where: Base-Base interactions energy: -382.811 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.460 local terms energy: -153.667407 where: bonds (distance) C4'-P energy: -28.602 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -45.434 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: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -492.919757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.919757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.919757 (E_RNA) where: Base-Base interactions energy: -344.907 where: short stacking energy: -162.364 Base-Backbone interact. energy: -0.280 local terms energy: -147.732160 where: bonds (distance) C4'-P energy: -22.795 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -43.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -509.866608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.866608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.866608 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -160.341 Base-Backbone interact. energy: -0.328 local terms energy: -144.864465 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -37.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -450.015076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.015076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.015076 (E_RNA) where: Base-Base interactions energy: -311.400 where: short stacking energy: -129.147 Base-Backbone interact. energy: 1.708 local terms energy: -140.323687 where: bonds (distance) C4'-P energy: -32.405 bonds (distance) P-C4' energy: -32.807 flat angles C4'-P-C4' energy: -21.826 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -32.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -406.767973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.767973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.767973 (E_RNA) where: Base-Base interactions energy: -269.770 where: short stacking energy: -108.462 Base-Backbone interact. energy: -1.016 local terms energy: -135.981881 where: bonds (distance) C4'-P energy: -22.250 bonds (distance) P-C4' energy: -35.861 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -25.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -341.327138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.327138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.327138 (E_RNA) where: Base-Base interactions energy: -218.061 where: short stacking energy: -117.768 Base-Backbone interact. energy: 1.265 local terms energy: -124.530976 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -22.827 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -25.579 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: 2 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -282.935232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.935232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.935232 (E_RNA) where: Base-Base interactions energy: -175.712 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.534 local terms energy: -106.688539 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -24.981 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -6.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -566.759336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.759336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.759336 (E_RNA) where: Base-Base interactions energy: -396.994 where: short stacking energy: -173.896 Base-Backbone interact. energy: -0.489 local terms energy: -169.276491 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -35.440 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -573.714758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.714758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.714758 (E_RNA) where: Base-Base interactions energy: -411.965 where: short stacking energy: -178.417 Base-Backbone interact. energy: -0.026 local terms energy: -161.723486 where: bonds (distance) C4'-P energy: -23.307 bonds (distance) P-C4' energy: -32.345 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -49.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -548.243471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.243471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.243471 (E_RNA) where: Base-Base interactions energy: -385.491 where: short stacking energy: -161.521 Base-Backbone interact. energy: -1.112 local terms energy: -161.640087 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -26.943 tors. eta vs tors. theta energy: -43.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -530.799520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.799520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.799520 (E_RNA) where: Base-Base interactions energy: -374.053 where: short stacking energy: -152.618 Base-Backbone interact. energy: 0.033 local terms energy: -156.779148 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -35.643 flat angles P-C4'-P energy: -24.606 tors. eta vs tors. theta energy: -43.948 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: 5, replica: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -481.430756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.430756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.430756 (E_RNA) where: Base-Base interactions energy: -334.572 where: short stacking energy: -140.430 Base-Backbone interact. energy: -0.069 local terms energy: -146.789797 where: bonds (distance) C4'-P energy: -33.660 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -37.867 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: 117 Temperature: 1.150000 Total energy: -520.780757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.780757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.780757 (E_RNA) where: Base-Base interactions energy: -359.853 where: short stacking energy: -148.527 Base-Backbone interact. energy: -1.417 local terms energy: -159.510753 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -40.585 flat angles P-C4'-P energy: -19.722 tors. eta vs tors. theta energy: -40.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -451.513073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.513073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.513073 (E_RNA) where: Base-Base interactions energy: -312.155 where: short stacking energy: -121.697 Base-Backbone interact. energy: -0.973 local terms energy: -138.385427 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -30.510 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: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -403.040968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.040968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.040968 (E_RNA) where: Base-Base interactions energy: -285.843 where: short stacking energy: -124.883 Base-Backbone interact. energy: -0.644 local terms energy: -116.553136 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -24.003 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -24.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -413.948841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.948841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.948841 (E_RNA) where: Base-Base interactions energy: -276.544 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.600 local terms energy: -136.805448 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -25.025 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -27.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -215.940408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.940408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.940408 (E_RNA) where: Base-Base interactions energy: -119.741 where: short stacking energy: -68.528 Base-Backbone interact. energy: -0.345 local terms energy: -95.854160 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -8.467 tors. eta vs tors. theta energy: -7.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -578.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.410722 (E_RNA) where: Base-Base interactions energy: -403.016 where: short stacking energy: -169.281 Base-Backbone interact. energy: -2.335 local terms energy: -173.060582 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -47.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -572.461232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.461232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.461232 (E_RNA) where: Base-Base interactions energy: -389.551 where: short stacking energy: -179.283 Base-Backbone interact. energy: -0.317 local terms energy: -182.593211 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -37.261 flat angles C4'-P-C4' energy: -35.806 flat angles P-C4'-P energy: -29.457 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -550.624914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.624914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.624914 (E_RNA) where: Base-Base interactions energy: -398.097 where: short stacking energy: -162.670 Base-Backbone interact. energy: 2.981 local terms energy: -155.508066 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.723 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -39.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -526.740813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.740813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.740813 (E_RNA) where: Base-Base interactions energy: -374.396 where: short stacking energy: -149.407 Base-Backbone interact. energy: 0.195 local terms energy: -152.540003 where: bonds (distance) C4'-P energy: -30.792 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -30.836 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -514.520862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.520862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.520862 (E_RNA) where: Base-Base interactions energy: -370.720 where: short stacking energy: -148.499 Base-Backbone interact. energy: 0.547 local terms energy: -144.347073 where: bonds (distance) C4'-P energy: -29.757 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -471.949136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.949136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.949136 (E_RNA) where: Base-Base interactions energy: -317.567 where: short stacking energy: -136.062 Base-Backbone interact. energy: 1.246 local terms energy: -155.627649 where: bonds (distance) C4'-P energy: -31.504 bonds (distance) P-C4' energy: -25.190 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -36.566 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: 118 Temperature: 1.200000 Total energy: -422.441521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.441521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.441521 (E_RNA) where: Base-Base interactions energy: -295.145 where: short stacking energy: -123.912 Base-Backbone interact. energy: 5.583 local terms energy: -132.879762 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -14.198 tors. eta vs tors. theta energy: -25.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -416.109992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.109992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.109992 (E_RNA) where: Base-Base interactions energy: -283.531 where: short stacking energy: -111.840 Base-Backbone interact. energy: 1.275 local terms energy: -133.853705 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -24.832 flat angles P-C4'-P energy: -21.207 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -406.833274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.833274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.833274 (E_RNA) where: Base-Base interactions energy: -281.041 where: short stacking energy: -122.732 Base-Backbone interact. energy: -0.626 local terms energy: -125.166332 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.190 tors. eta vs tors. theta energy: -28.578 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: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -157.864945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.864945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.864945 (E_RNA) where: Base-Base interactions energy: -61.053 where: short stacking energy: -55.475 Base-Backbone interact. energy: -1.084 local terms energy: -95.728192 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -21.031 flat angles C4'-P-C4' energy: -20.271 flat angles P-C4'-P energy: -15.475 tors. eta vs tors. theta energy: -10.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -570.374276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374276 (E_RNA) where: Base-Base interactions energy: -388.912 where: short stacking energy: -166.662 Base-Backbone interact. energy: -2.344 local terms energy: -179.118569 where: bonds (distance) C4'-P energy: -33.324 bonds (distance) P-C4' energy: -33.175 flat angles C4'-P-C4' energy: -39.552 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -569.365946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.365946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.365946 (E_RNA) where: Base-Base interactions energy: -402.713 where: short stacking energy: -165.657 Base-Backbone interact. energy: -0.307 local terms energy: -166.345274 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -33.892 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -45.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -566.146808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.146808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.146808 (E_RNA) where: Base-Base interactions energy: -394.575 where: short stacking energy: -182.821 Base-Backbone interact. energy: -0.210 local terms energy: -171.361740 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -31.280 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -50.236 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: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -551.250061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.250061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250061 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -172.761 Base-Backbone interact. energy: 4.099 local terms energy: -157.775422 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -44.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -552.846296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.846296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.846296 (E_RNA) where: Base-Base interactions energy: -393.295 where: short stacking energy: -171.361 Base-Backbone interact. energy: 0.100 local terms energy: -159.652060 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.243 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -44.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -485.997635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.997635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.997635 (E_RNA) where: Base-Base interactions energy: -342.778 where: short stacking energy: -149.218 Base-Backbone interact. energy: -0.061 local terms energy: -143.157866 where: bonds (distance) C4'-P energy: -25.695 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -40.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -421.265649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.265649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.265649 (E_RNA) where: Base-Base interactions energy: -289.001 where: short stacking energy: -119.018 Base-Backbone interact. energy: 0.684 local terms energy: -132.948513 where: bonds (distance) C4'-P energy: -20.338 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -32.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -478.062098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.062098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.062098 (E_RNA) where: Base-Base interactions energy: -345.301 where: short stacking energy: -142.460 Base-Backbone interact. energy: -0.189 local terms energy: -132.572379 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -17.980 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -39.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -396.027126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.027126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.027126 (E_RNA) where: Base-Base interactions energy: -267.120 where: short stacking energy: -105.970 Base-Backbone interact. energy: -1.087 local terms energy: -127.820383 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -29.486 flat angles P-C4'-P energy: -20.479 tors. eta vs tors. theta energy: -27.656 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -167.546115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.546115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.546115 (E_RNA) where: Base-Base interactions energy: -65.958 where: short stacking energy: -65.958 Base-Backbone interact. energy: 0.263 local terms energy: -101.851164 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -24.405 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -8.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -565.655789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.655789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.655789 (E_RNA) where: Base-Base interactions energy: -399.085 where: short stacking energy: -171.946 Base-Backbone interact. energy: -0.092 local terms energy: -166.478228 where: bonds (distance) C4'-P energy: -22.133 bonds (distance) P-C4' energy: -34.551 flat angles C4'-P-C4' energy: -39.198 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -47.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -558.414780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.414780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.414780 (E_RNA) where: Base-Base interactions energy: -394.610 where: short stacking energy: -164.282 Base-Backbone interact. energy: -0.178 local terms energy: -163.627198 where: bonds (distance) C4'-P energy: -32.367 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -48.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -559.352676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.352676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.352676 (E_RNA) where: Base-Base interactions energy: -392.156 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.145 local terms energy: -167.051470 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -37.552 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -47.372 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: 6 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -552.907556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.907556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.907556 (E_RNA) where: Base-Base interactions energy: -401.565 where: short stacking energy: -168.245 Base-Backbone interact. energy: -0.859 local terms energy: -150.483786 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -38.377 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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -520.425007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.425007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.425007 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.623 local terms energy: -151.204783 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.542 tors. eta vs tors. theta energy: -39.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -478.726638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.726638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.726638 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -142.133 Base-Backbone interact. energy: -1.531 local terms energy: -155.419235 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -31.148 flat angles C4'-P-C4' energy: -36.913 flat angles P-C4'-P energy: -16.118 tors. eta vs tors. theta energy: -43.960 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: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -440.170690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.170690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.170690 (E_RNA) where: Base-Base interactions energy: -306.584 where: short stacking energy: -128.702 Base-Backbone interact. energy: -0.292 local terms energy: -133.294654 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -419.358667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.358667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.358667 (E_RNA) where: Base-Base interactions energy: -293.238 where: short stacking energy: -126.614 Base-Backbone interact. energy: -0.617 local terms energy: -125.503235 where: bonds (distance) C4'-P energy: -29.857 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -31.627 flat angles P-C4'-P energy: -15.388 tors. eta vs tors. theta energy: -23.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -366.646401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.646401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.646401 (E_RNA) where: Base-Base interactions energy: -244.890 where: short stacking energy: -115.729 Base-Backbone interact. energy: 1.294 local terms energy: -123.050555 where: bonds (distance) C4'-P energy: -32.032 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -10.867 tors. eta vs tors. theta energy: -23.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -159.335636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.335636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.335636 (E_RNA) where: Base-Base interactions energy: -59.384 where: short stacking energy: -52.742 Base-Backbone interact. energy: 0.818 local terms energy: -100.769964 where: bonds (distance) C4'-P energy: -31.390 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -25.656 flat angles P-C4'-P energy: -16.674 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: 1, replica: 9 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -579.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.678113 (E_RNA) where: Base-Base interactions energy: -410.949 where: short stacking energy: -172.237 Base-Backbone interact. energy: -0.274 local terms energy: -168.455004 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -33.134 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -50.548 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: 5 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -582.705307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.705307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.705307 (E_RNA) where: Base-Base interactions energy: -403.164 where: short stacking energy: -184.737 Base-Backbone interact. energy: -0.289 local terms energy: -179.251591 where: bonds (distance) C4'-P energy: -32.929 bonds (distance) P-C4' energy: -37.023 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -28.332 tors. eta vs tors. theta energy: -45.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -550.677929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.677929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677929 (E_RNA) where: Base-Base interactions energy: -378.814 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.012 local terms energy: -171.851307 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -34.250 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -45.298 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: 121 Temperature: 1.050000 Total energy: -561.737621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.737621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737621 (E_RNA) where: Base-Base interactions energy: -390.409 where: short stacking energy: -160.413 Base-Backbone interact. energy: -0.768 local terms energy: -170.560052 where: bonds (distance) C4'-P energy: -30.585 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -46.725 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: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -531.955624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.955624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.955624 (E_RNA) where: Base-Base interactions energy: -380.323 where: short stacking energy: -147.355 Base-Backbone interact. energy: -0.144 local terms energy: -151.488617 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -34.940 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -22.541 tors. eta vs tors. theta energy: -33.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -469.655533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.655533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.655533 (E_RNA) where: Base-Base interactions energy: -338.992 where: short stacking energy: -147.999 Base-Backbone interact. energy: -0.841 local terms energy: -129.822409 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -30.585 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -33.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -399.065151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.065151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.065151 (E_RNA) where: Base-Base interactions energy: -268.025 where: short stacking energy: -123.768 Base-Backbone interact. energy: -0.221 local terms energy: -130.819588 where: bonds (distance) C4'-P energy: -27.790 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -12.708 tors. eta vs tors. theta energy: -36.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -428.631623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.631623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.631623 (E_RNA) where: Base-Base interactions energy: -297.737 where: short stacking energy: -120.373 Base-Backbone interact. energy: -0.301 local terms energy: -130.593183 where: bonds (distance) C4'-P energy: -19.746 bonds (distance) P-C4' energy: -32.040 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -28.149 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: 121 Temperature: 1.300000 Total energy: -325.601023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.601023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.601023 (E_RNA) where: Base-Base interactions energy: -210.792 where: short stacking energy: -102.310 Base-Backbone interact. energy: 0.219 local terms energy: -115.028594 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -28.567 flat angles C4'-P-C4' energy: -23.452 flat angles P-C4'-P energy: -11.221 tors. eta vs tors. theta energy: -23.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -141.983204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.983204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.983204 (E_RNA) where: Base-Base interactions energy: -56.319 where: short stacking energy: -42.811 Base-Backbone interact. energy: 1.791 local terms energy: -87.455070 where: bonds (distance) C4'-P energy: -21.331 bonds (distance) P-C4' energy: -23.383 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -0.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -580.560800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.560800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.560800 (E_RNA) where: Base-Base interactions energy: -408.973 where: short stacking energy: -178.863 Base-Backbone interact. energy: 0.287 local terms energy: -171.875024 where: bonds (distance) C4'-P energy: -30.364 bonds (distance) P-C4' energy: -29.120 flat angles C4'-P-C4' energy: -37.635 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -565.311588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.311588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.311588 (E_RNA) where: Base-Base interactions energy: -397.528 where: short stacking energy: -169.490 Base-Backbone interact. energy: -1.084 local terms energy: -166.699706 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -27.658 flat angles C4'-P-C4' energy: -37.081 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -562.524397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.524397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.524397 (E_RNA) where: Base-Base interactions energy: -395.561 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.677 local terms energy: -166.287004 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -32.546 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -47.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -534.722665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.722665 (E_RNA) where: Base-Base interactions energy: -380.855 where: short stacking energy: -163.218 Base-Backbone interact. energy: 0.623 local terms energy: -154.490718 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -43.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -535.834054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.834054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.834054 (E_RNA) where: Base-Base interactions energy: -377.527 where: short stacking energy: -157.415 Base-Backbone interact. energy: -1.858 local terms energy: -156.448619 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -31.145 flat angles C4'-P-C4' energy: -38.546 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -40.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -469.503222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.503222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.503222 (E_RNA) where: Base-Base interactions energy: -321.180 where: short stacking energy: -149.426 Base-Backbone interact. energy: -0.219 local terms energy: -148.104398 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -21.334 flat angles C4'-P-C4' energy: -28.614 flat angles P-C4'-P energy: -27.356 tors. eta vs tors. theta energy: -43.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -442.268806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.268806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.268806 (E_RNA) where: Base-Base interactions energy: -310.292 where: short stacking energy: -132.516 Base-Backbone interact. energy: -1.481 local terms energy: -130.495646 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -27.673 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -393.634245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.634245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.634245 (E_RNA) where: Base-Base interactions energy: -269.780 where: short stacking energy: -126.733 Base-Backbone interact. energy: -0.221 local terms energy: -123.633802 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -23.513 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -11.462 tors. eta vs tors. theta energy: -35.830 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: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -338.407969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.407969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.407969 (E_RNA) where: Base-Base interactions energy: -206.503 where: short stacking energy: -75.992 Base-Backbone interact. energy: -1.587 local terms energy: -130.318658 where: bonds (distance) C4'-P energy: -32.434 bonds (distance) P-C4' energy: -31.976 flat angles C4'-P-C4' energy: -27.088 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -21.090 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: 2 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -149.543484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.543484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.543484 (E_RNA) where: Base-Base interactions energy: -56.942 where: short stacking energy: -41.572 Base-Backbone interact. energy: -0.328 local terms energy: -92.273526 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: 4.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -576.085343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.085343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.085343 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -172.194 Base-Backbone interact. energy: -0.002 local terms energy: -168.839033 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -32.804 flat angles C4'-P-C4' energy: -37.740 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -45.616 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: 9 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -563.882660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.882660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.882660 (E_RNA) where: Base-Base interactions energy: -395.521 where: short stacking energy: -167.295 Base-Backbone interact. energy: -0.417 local terms energy: -167.945122 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -34.586 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -47.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -556.081322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.081322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.081322 (E_RNA) where: Base-Base interactions energy: -391.613 where: short stacking energy: -159.227 Base-Backbone interact. energy: -0.658 local terms energy: -163.809898 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -45.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -519.475916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.475916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.475916 (E_RNA) where: Base-Base interactions energy: -361.619 where: short stacking energy: -154.972 Base-Backbone interact. energy: -0.398 local terms energy: -157.458312 where: bonds (distance) C4'-P energy: -19.874 bonds (distance) P-C4' energy: -36.919 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -37.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -531.526624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.526624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.526624 (E_RNA) where: Base-Base interactions energy: -378.123 where: short stacking energy: -157.461 Base-Backbone interact. energy: 1.310 local terms energy: -154.713589 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -33.955 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -41.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -450.480580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.480580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.480580 (E_RNA) where: Base-Base interactions energy: -298.505 where: short stacking energy: -121.175 Base-Backbone interact. energy: -0.940 local terms energy: -151.035980 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -31.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -457.283054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.283054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.283054 (E_RNA) where: Base-Base interactions energy: -321.436 where: short stacking energy: -125.548 Base-Backbone interact. energy: -1.906 local terms energy: -133.941347 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -27.005 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -40.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -363.543937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.543937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.543937 (E_RNA) where: Base-Base interactions energy: -239.987 where: short stacking energy: -102.094 Base-Backbone interact. energy: 2.067 local terms energy: -125.623840 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -33.847 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -20.983 tors. eta vs tors. theta energy: -16.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -382.556265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.556265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.556265 (E_RNA) where: Base-Base interactions energy: -245.493 where: short stacking energy: -121.678 Base-Backbone interact. energy: -0.081 local terms energy: -136.982224 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -33.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -163.825697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.825697 (E_RNA) where: Base-Base interactions energy: -71.841 where: short stacking energy: -42.372 Base-Backbone interact. energy: -0.722 local terms energy: -91.263665 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -11.599 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: 1, replica: 9 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -578.357085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.357085 (E_RNA) where: Base-Base interactions energy: -401.385 where: short stacking energy: -163.961 Base-Backbone interact. energy: -1.164 local terms energy: -175.808432 where: bonds (distance) C4'-P energy: -31.498 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -47.789 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: 124 Temperature: 0.950000 Total energy: -573.986729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.986729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.986729 (E_RNA) where: Base-Base interactions energy: -399.494 where: short stacking energy: -178.078 Base-Backbone interact. energy: -0.186 local terms energy: -174.306728 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -28.827 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -49.335 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: 124 Temperature: 1.000000 Total energy: -546.498396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.498396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.498396 (E_RNA) where: Base-Base interactions energy: -387.548 where: short stacking energy: -156.142 Base-Backbone interact. energy: 0.689 local terms energy: -159.639318 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -34.808 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -535.861098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.861098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.861098 (E_RNA) where: Base-Base interactions energy: -379.759 where: short stacking energy: -161.621 Base-Backbone interact. energy: -0.062 local terms energy: -156.040309 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -36.561 flat angles P-C4'-P energy: -15.294 tors. eta vs tors. theta energy: -42.344 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -543.762868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.762868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.762868 (E_RNA) where: Base-Base interactions energy: -380.629 where: short stacking energy: -168.286 Base-Backbone interact. energy: -0.602 local terms energy: -162.531765 where: bonds (distance) C4'-P energy: -30.496 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -47.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -456.999504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.999504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.999504 (E_RNA) where: Base-Base interactions energy: -312.166 where: short stacking energy: -127.278 Base-Backbone interact. energy: 0.817 local terms energy: -145.650342 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -31.633 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -27.132 tors. eta vs tors. theta energy: -31.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -466.258361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.258361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.258361 (E_RNA) where: Base-Base interactions energy: -327.386 where: short stacking energy: -148.085 Base-Backbone interact. energy: -0.624 local terms energy: -138.248634 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -30.499 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -10.393 tors. eta vs tors. theta energy: -37.109 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: 124 Temperature: 1.250000 Total energy: -371.664522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.664522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.664522 (E_RNA) where: Base-Base interactions energy: -254.561 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.742 local terms energy: -116.361499 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -29.926 flat angles C4'-P-C4' energy: -22.946 flat angles P-C4'-P energy: -16.677 tors. eta vs tors. theta energy: -22.231 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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -382.900909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.900909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.900909 (E_RNA) where: Base-Base interactions energy: -256.138 where: short stacking energy: -111.311 Base-Backbone interact. energy: 0.590 local terms energy: -127.353644 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -24.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -167.652028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.652028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.652028 (E_RNA) where: Base-Base interactions energy: -70.168 where: short stacking energy: -52.157 Base-Backbone interact. energy: 0.649 local terms energy: -98.132833 where: bonds (distance) C4'-P energy: -31.392 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -10.706 tors. eta vs tors. theta energy: -0.294 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: 9 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -569.648408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.648408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.648408 (E_RNA) where: Base-Base interactions energy: -404.005 where: short stacking energy: -176.577 Base-Backbone interact. energy: 0.436 local terms energy: -166.078817 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -576.938260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.938260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.938260 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -187.730 Base-Backbone interact. energy: -0.004 local terms energy: -167.740738 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -26.076 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -550.272231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.272231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.272231 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -171.112 Base-Backbone interact. energy: -0.538 local terms energy: -162.448947 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -46.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -531.116448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.116448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.116448 (E_RNA) where: Base-Base interactions energy: -376.501 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.061 local terms energy: -154.554236 where: bonds (distance) C4'-P energy: -24.913 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -35.625 flat angles P-C4'-P energy: -19.433 tors. eta vs tors. theta energy: -45.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -540.002101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.002101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.002101 (E_RNA) where: Base-Base interactions energy: -371.450 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.632 local terms energy: -167.920780 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -33.633 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -481.751947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.751947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.751947 (E_RNA) where: Base-Base interactions energy: -325.792 where: short stacking energy: -144.850 Base-Backbone interact. energy: -1.030 local terms energy: -154.929472 where: bonds (distance) C4'-P energy: -28.344 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -43.917 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: 125 Temperature: 1.200000 Total energy: -441.195186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.195186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.195186 (E_RNA) where: Base-Base interactions energy: -302.733 where: short stacking energy: -129.918 Base-Backbone interact. energy: -0.009 local terms energy: -138.452493 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -29.029 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -34.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -370.085459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.085459 (E_RNA) where: Base-Base interactions energy: -257.275 where: short stacking energy: -107.803 Base-Backbone interact. energy: -1.255 local terms energy: -111.555198 where: bonds (distance) C4'-P energy: -16.880 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -24.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -343.778499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.778499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.778499 (E_RNA) where: Base-Base interactions energy: -219.718 where: short stacking energy: -93.237 Base-Backbone interact. energy: -0.820 local terms energy: -123.240464 where: bonds (distance) C4'-P energy: -27.656 bonds (distance) P-C4' energy: -26.657 flat angles C4'-P-C4' energy: -33.870 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -16.434 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -153.054579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.054579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.054579 (E_RNA) where: Base-Base interactions energy: -49.121 where: short stacking energy: -24.134 Base-Backbone interact. energy: -0.255 local terms energy: -103.678839 where: bonds (distance) C4'-P energy: -33.808 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: 6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -567.699181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.699181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.699181 (E_RNA) where: Base-Base interactions energy: -403.638 where: short stacking energy: -172.751 Base-Backbone interact. energy: -0.301 local terms energy: -163.760561 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -33.577 flat angles C4'-P-C4' energy: -34.033 flat angles P-C4'-P energy: -17.802 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -563.875456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.875456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.875456 (E_RNA) where: Base-Base interactions energy: -396.534 where: short stacking energy: -180.419 Base-Backbone interact. energy: 1.287 local terms energy: -168.628551 where: bonds (distance) C4'-P energy: -32.680 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -28.058 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -568.184951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.184951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.184951 (E_RNA) where: Base-Base interactions energy: -390.292 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.591 local terms energy: -177.302136 where: bonds (distance) C4'-P energy: -31.462 bonds (distance) P-C4' energy: -35.258 flat angles C4'-P-C4' energy: -37.104 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -539.424780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.424780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.424780 (E_RNA) where: Base-Base interactions energy: -389.438 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.187 local terms energy: -149.799721 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -37.480 flat angles P-C4'-P energy: -21.510 tors. eta vs tors. theta energy: -41.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -537.466047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.466047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.466047 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -161.118 Base-Backbone interact. energy: -1.298 local terms energy: -146.779252 where: bonds (distance) C4'-P energy: -28.000 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -32.689 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -37.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -503.002512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.002512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.002512 (E_RNA) where: Base-Base interactions energy: -338.651 where: short stacking energy: -150.888 Base-Backbone interact. energy: -0.561 local terms energy: -163.791222 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -39.958 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: 3 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -445.658205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.658205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.658205 (E_RNA) where: Base-Base interactions energy: -300.396 where: short stacking energy: -130.775 Base-Backbone interact. energy: -0.463 local terms energy: -144.798546 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -25.928 tors. eta vs tors. theta energy: -31.701 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: 7 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -360.825935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.825935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.825935 (E_RNA) where: Base-Base interactions energy: -229.398 where: short stacking energy: -103.019 Base-Backbone interact. energy: -0.584 local terms energy: -130.844103 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -15.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -317.783106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.783106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.783106 (E_RNA) where: Base-Base interactions energy: -195.511 where: short stacking energy: -87.513 Base-Backbone interact. energy: -0.780 local terms energy: -121.492698 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -15.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -175.335077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.335077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.335077 (E_RNA) where: Base-Base interactions energy: -79.398 where: short stacking energy: -45.539 Base-Backbone interact. energy: -0.057 local terms energy: -95.879467 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -33.163 flat angles C4'-P-C4' energy: -23.428 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -0.011 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: 9 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -569.261168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.261168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.261168 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -168.520 Base-Backbone interact. energy: -0.583 local terms energy: -175.604016 where: bonds (distance) C4'-P energy: -33.010 bonds (distance) P-C4' energy: -33.458 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.508 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: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -566.801949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.801949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.801949 (E_RNA) where: Base-Base interactions energy: -397.090 where: short stacking energy: -167.074 Base-Backbone interact. energy: -0.189 local terms energy: -169.522471 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -30.534 flat angles C4'-P-C4' energy: -34.943 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -571.222619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.222619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.222619 (E_RNA) where: Base-Base interactions energy: -397.623 where: short stacking energy: -169.359 Base-Backbone interact. energy: -1.343 local terms energy: -172.256712 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -29.558 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.958 tors. eta vs tors. theta energy: -45.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -538.361609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.361609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.361609 (E_RNA) where: Base-Base interactions energy: -380.990 where: short stacking energy: -166.432 Base-Backbone interact. energy: -1.715 local terms energy: -155.657197 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -30.536 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -540.380583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.380583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.380583 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -160.656 Base-Backbone interact. energy: -0.366 local terms energy: -152.496035 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -42.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -491.025070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.025070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.025070 (E_RNA) where: Base-Base interactions energy: -346.320 where: short stacking energy: -155.706 Base-Backbone interact. energy: 1.045 local terms energy: -145.750411 where: bonds (distance) C4'-P energy: -23.930 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -29.598 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -449.060883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.060883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.060883 (E_RNA) where: Base-Base interactions energy: -322.581 where: short stacking energy: -143.778 Base-Backbone interact. energy: 0.444 local terms energy: -126.923132 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -30.493 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -8.598 tors. eta vs tors. theta energy: -35.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -325.076877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.076877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.076877 (E_RNA) where: Base-Base interactions energy: -208.430 where: short stacking energy: -98.127 Base-Backbone interact. energy: -1.729 local terms energy: -114.917780 where: bonds (distance) C4'-P energy: -24.696 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -24.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -369.072360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.072360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.072360 (E_RNA) where: Base-Base interactions energy: -253.628 where: short stacking energy: -125.161 Base-Backbone interact. energy: -0.206 local terms energy: -115.238388 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -12.623 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -26.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -163.276780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.276780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.276780 (E_RNA) where: Base-Base interactions energy: -65.598 where: short stacking energy: -49.946 Base-Backbone interact. energy: -0.541 local terms energy: -97.138601 where: bonds (distance) C4'-P energy: -30.013 bonds (distance) P-C4' energy: -30.714 flat angles C4'-P-C4' energy: -21.086 flat angles P-C4'-P energy: -9.538 tors. eta vs tors. theta energy: -5.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -578.122319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.122319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.122319 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -164.349 Base-Backbone interact. energy: -0.562 local terms energy: -178.301857 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -36.564 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -27.433 tors. eta vs tors. theta energy: -46.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -572.674482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.674482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.674482 (E_RNA) where: Base-Base interactions energy: -402.218 where: short stacking energy: -167.726 Base-Backbone interact. energy: -0.788 local terms energy: -169.668548 where: bonds (distance) C4'-P energy: -33.413 bonds (distance) P-C4' energy: -32.149 flat angles C4'-P-C4' energy: -34.575 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -50.591 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: 3, replica: 8 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -564.759897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.759897 (E_RNA) where: Base-Base interactions energy: -398.268 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.443 local terms energy: -166.048934 where: bonds (distance) C4'-P energy: -31.041 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -44.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -538.868172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.868172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.868172 (E_RNA) where: Base-Base interactions energy: -380.403 where: short stacking energy: -156.219 Base-Backbone interact. energy: -0.330 local terms energy: -158.134906 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -34.666 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -41.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -528.220172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.220172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.220172 (E_RNA) where: Base-Base interactions energy: -372.350 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.979 local terms energy: -154.891699 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -473.053470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.053470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.053470 (E_RNA) where: Base-Base interactions energy: -329.964 where: short stacking energy: -135.013 Base-Backbone interact. energy: 1.366 local terms energy: -144.455530 where: bonds (distance) C4'-P energy: -27.283 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -31.022 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -450.010990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.010990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.010990 (E_RNA) where: Base-Base interactions energy: -300.453 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.329 local terms energy: -149.229617 where: bonds (distance) C4'-P energy: -29.542 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -28.397 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -37.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -360.066700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.066700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.066700 (E_RNA) where: Base-Base interactions energy: -232.485 where: short stacking energy: -121.217 Base-Backbone interact. energy: -0.397 local terms energy: -127.185126 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -31.540 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -26.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -384.513495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.513495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.513495 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -131.062 Base-Backbone interact. energy: -1.575 local terms energy: -119.166994 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -27.399 flat angles P-C4'-P energy: -11.762 tors. eta vs tors. theta energy: -26.710 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -168.142756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.142756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.142756 (E_RNA) where: Base-Base interactions energy: -67.732 where: short stacking energy: -56.338 Base-Backbone interact. energy: -1.075 local terms energy: -99.335503 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -20.470 flat angles P-C4'-P energy: -20.601 tors. eta vs tors. theta energy: -2.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -567.059059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.059059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.059059 (E_RNA) where: Base-Base interactions energy: -396.801 where: short stacking energy: -173.889 Base-Backbone interact. energy: -1.529 local terms energy: -168.728928 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -581.208439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208439 (E_RNA) where: Base-Base interactions energy: -425.682 where: short stacking energy: -175.169 Base-Backbone interact. energy: 1.316 local terms energy: -156.841826 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -47.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -551.242451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.242451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.242451 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.644 local terms energy: -166.253402 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -536.100217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100217 (E_RNA) where: Base-Base interactions energy: -386.642 where: short stacking energy: -168.298 Base-Backbone interact. energy: 2.461 local terms energy: -151.918753 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -44.024 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: 6 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -531.685731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.685731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.685731 (E_RNA) where: Base-Base interactions energy: -383.254 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.017 local terms energy: -148.414764 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -27.680 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -42.960 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -484.830955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.830955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.830955 (E_RNA) where: Base-Base interactions energy: -326.821 where: short stacking energy: -148.079 Base-Backbone interact. energy: 1.072 local terms energy: -159.081656 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -36.459 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -41.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -449.982653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.982653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.982653 (E_RNA) where: Base-Base interactions energy: -313.241 where: short stacking energy: -144.035 Base-Backbone interact. energy: 6.866 local terms energy: -143.607183 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -37.736 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: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -349.175381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.175381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.175381 (E_RNA) where: Base-Base interactions energy: -226.891 where: short stacking energy: -102.047 Base-Backbone interact. energy: 1.054 local terms energy: -123.337852 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -26.347 flat angles C4'-P-C4' energy: -30.089 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -17.218 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: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -356.753984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.753984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.753984 (E_RNA) where: Base-Base interactions energy: -232.069 where: short stacking energy: -108.082 Base-Backbone interact. energy: -0.364 local terms energy: -124.321774 where: bonds (distance) C4'-P energy: -20.165 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -25.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -157.539748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.539748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.539748 (E_RNA) where: Base-Base interactions energy: -52.231 where: short stacking energy: -43.242 Base-Backbone interact. energy: 0.448 local terms energy: -105.757003 where: bonds (distance) C4'-P energy: -29.516 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -25.280 flat angles P-C4'-P energy: -22.463 tors. eta vs tors. theta energy: 2.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -597.879394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.879394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.879394 (E_RNA) where: Base-Base interactions energy: -435.704 where: short stacking energy: -174.190 Base-Backbone interact. energy: -0.489 local terms energy: -161.686622 where: bonds (distance) C4'-P energy: -34.594 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -563.068432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.068432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.068432 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -176.216 Base-Backbone interact. energy: -1.462 local terms energy: -164.440872 where: bonds (distance) C4'-P energy: -34.220 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -34.532 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -47.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -545.968517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.968517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.968517 (E_RNA) where: Base-Base interactions energy: -381.863 where: short stacking energy: -164.076 Base-Backbone interact. energy: -1.067 local terms energy: -163.038099 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.162 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -46.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -534.181924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.181924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.181924 (E_RNA) where: Base-Base interactions energy: -369.805 where: short stacking energy: -150.668 Base-Backbone interact. energy: -0.883 local terms energy: -163.494485 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -48.022 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: 6 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -541.469364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.469364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.469364 (E_RNA) where: Base-Base interactions energy: -385.306 where: short stacking energy: -156.308 Base-Backbone interact. energy: -0.099 local terms energy: -156.063898 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -26.578 flat angles C4'-P-C4' energy: -34.760 flat angles P-C4'-P energy: -27.259 tors. eta vs tors. theta energy: -43.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -480.968741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.968741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.968741 (E_RNA) where: Base-Base interactions energy: -337.062 where: short stacking energy: -144.589 Base-Backbone interact. energy: -1.769 local terms energy: -142.137235 where: bonds (distance) C4'-P energy: -25.499 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -41.333 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: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -425.189207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.189207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.189207 (E_RNA) where: Base-Base interactions energy: -298.723 where: short stacking energy: -119.572 Base-Backbone interact. energy: -0.354 local terms energy: -126.111389 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -26.255 flat angles P-C4'-P energy: -17.498 tors. eta vs tors. theta energy: -24.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -380.352131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.352131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.352131 (E_RNA) where: Base-Base interactions energy: -250.138 where: short stacking energy: -102.052 Base-Backbone interact. energy: -0.219 local terms energy: -129.995113 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -22.989 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -18.488 tors. eta vs tors. theta energy: -21.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -368.962102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.962102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.962102 (E_RNA) where: Base-Base interactions energy: -247.146 where: short stacking energy: -117.934 Base-Backbone interact. energy: 5.411 local terms energy: -127.227106 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.105 flat angles P-C4'-P energy: -12.187 tors. eta vs tors. theta energy: -32.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -164.818845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.818845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.818845 (E_RNA) where: Base-Base interactions energy: -74.442 where: short stacking energy: -55.454 Base-Backbone interact. energy: 0.462 local terms energy: -90.839413 where: bonds (distance) C4'-P energy: -27.642 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -7.162 tors. eta vs tors. theta energy: -0.563 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: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -590.752982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.752982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.752982 (E_RNA) where: Base-Base interactions energy: -419.607 where: short stacking energy: -173.239 Base-Backbone interact. energy: -0.650 local terms energy: -170.495752 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -569.867596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.867596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.867596 (E_RNA) where: Base-Base interactions energy: -392.828 where: short stacking energy: -172.171 Base-Backbone interact. energy: -0.496 local terms energy: -176.543735 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -38.001 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -550.392297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.392297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.392297 (E_RNA) where: Base-Base interactions energy: -388.758 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.124 local terms energy: -161.509866 where: bonds (distance) C4'-P energy: -27.703 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -43.141 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -530.402452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402452 (E_RNA) where: Base-Base interactions energy: -378.753 where: short stacking energy: -159.715 Base-Backbone interact. energy: 3.567 local terms energy: -155.216675 where: bonds (distance) C4'-P energy: -33.535 bonds (distance) P-C4' energy: -25.518 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -39.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -511.975241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.975241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.975241 (E_RNA) where: Base-Base interactions energy: -367.875 where: short stacking energy: -153.854 Base-Backbone interact. energy: -0.482 local terms energy: -143.618510 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -13.141 tors. eta vs tors. theta energy: -41.033 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: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -488.058908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.058908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.058908 (E_RNA) where: Base-Base interactions energy: -342.463 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.202 local terms energy: -145.393485 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -25.089 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -26.825 tors. eta vs tors. theta energy: -39.593 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: 131 Temperature: 1.200000 Total energy: -439.230151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.230151 (E_RNA) where: Base-Base interactions energy: -309.270 where: short stacking energy: -132.539 Base-Backbone interact. energy: -1.439 local terms energy: -128.521158 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -30.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -353.050605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.050605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.050605 (E_RNA) where: Base-Base interactions energy: -226.918 where: short stacking energy: -105.466 Base-Backbone interact. energy: -1.374 local terms energy: -124.758645 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -27.515 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -22.344 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: 131 Temperature: 1.300000 Total energy: -355.289006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.289006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.289006 (E_RNA) where: Base-Base interactions energy: -238.896 where: short stacking energy: -114.125 Base-Backbone interact. energy: -2.502 local terms energy: -113.891364 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.192 tors. eta vs tors. theta energy: -22.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -153.584750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.584750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.584750 (E_RNA) where: Base-Base interactions energy: -74.523 where: short stacking energy: -53.215 Base-Backbone interact. energy: -1.543 local terms energy: -77.518070 where: bonds (distance) C4'-P energy: -14.442 bonds (distance) P-C4' energy: -27.260 flat angles C4'-P-C4' energy: -21.399 flat angles P-C4'-P energy: -11.704 tors. eta vs tors. theta energy: -2.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -591.863010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.863010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863010 (E_RNA) where: Base-Base interactions energy: -413.795 where: short stacking energy: -178.203 Base-Backbone interact. energy: -2.244 local terms energy: -175.823526 where: bonds (distance) C4'-P energy: -30.891 bonds (distance) P-C4' energy: -36.956 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -581.636223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636223 (E_RNA) where: Base-Base interactions energy: -399.024 where: short stacking energy: -182.216 Base-Backbone interact. energy: -1.337 local terms energy: -181.275509 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -36.168 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -53.870 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: 132 Temperature: 1.000000 Total energy: -547.314842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.314842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.314842 (E_RNA) where: Base-Base interactions energy: -377.526 where: short stacking energy: -173.246 Base-Backbone interact. energy: -0.116 local terms energy: -169.672874 where: bonds (distance) C4'-P energy: -33.442 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.792 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -532.955034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.955034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.955034 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -157.500 Base-Backbone interact. energy: -1.124 local terms energy: -161.676297 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -43.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -510.488170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.488170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.488170 (E_RNA) where: Base-Base interactions energy: -364.851 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.842 local terms energy: -144.795589 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -13.360 tors. eta vs tors. theta energy: -44.575 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: 6, replica: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -484.924218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.924218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.924218 (E_RNA) where: Base-Base interactions energy: -346.093 where: short stacking energy: -153.265 Base-Backbone interact. energy: -0.057 local terms energy: -138.774446 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -12.525 tors. eta vs tors. theta energy: -47.172 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: 3 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -415.703418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.703418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.703418 (E_RNA) where: Base-Base interactions energy: -288.063 where: short stacking energy: -117.847 Base-Backbone interact. energy: 0.467 local terms energy: -128.106659 where: bonds (distance) C4'-P energy: -25.381 bonds (distance) P-C4' energy: -27.475 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -15.942 tors. eta vs tors. theta energy: -27.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -374.388233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.388233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.388233 (E_RNA) where: Base-Base interactions energy: -251.053 where: short stacking energy: -121.456 Base-Backbone interact. energy: -0.252 local terms energy: -123.083476 where: bonds (distance) C4'-P energy: -16.085 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -30.975 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: 132 Temperature: 1.300000 Total energy: -399.751776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.751776 (E_RNA) where: Base-Base interactions energy: -270.830 where: short stacking energy: -120.281 Base-Backbone interact. energy: -0.960 local terms energy: -127.961915 where: bonds (distance) C4'-P energy: -27.612 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -16.845 tors. eta vs tors. theta energy: -32.508 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: 10, replica: 2 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -220.295070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.295070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.295070 (E_RNA) where: Base-Base interactions energy: -132.715 where: short stacking energy: -64.022 Base-Backbone interact. energy: 2.719 local terms energy: -90.298431 where: bonds (distance) C4'-P energy: -29.383 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -15.421 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -2.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -580.894558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.894558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.894558 (E_RNA) where: Base-Base interactions energy: -413.358 where: short stacking energy: -175.841 Base-Backbone interact. energy: -0.225 local terms energy: -167.311592 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -34.929 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -552.351773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.351773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.351773 (E_RNA) where: Base-Base interactions energy: -396.616 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.275 local terms energy: -155.460162 where: bonds (distance) C4'-P energy: -29.897 bonds (distance) P-C4' energy: -22.603 flat angles C4'-P-C4' energy: -32.611 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -43.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -557.020529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.020529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.020529 (E_RNA) where: Base-Base interactions energy: -381.874 where: short stacking energy: -168.637 Base-Backbone interact. energy: -0.131 local terms energy: -175.015631 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -529.379320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.379320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.379320 (E_RNA) where: Base-Base interactions energy: -367.236 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.826 local terms energy: -161.317211 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -30.233 flat angles C4'-P-C4' energy: -36.189 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -45.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -539.158793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.158793 (E_RNA) where: Base-Base interactions energy: -387.128 where: short stacking energy: -156.403 Base-Backbone interact. energy: 0.862 local terms energy: -152.892637 where: bonds (distance) C4'-P energy: -29.887 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -42.328 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -472.483048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.483048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.483048 (E_RNA) where: Base-Base interactions energy: -334.943 where: short stacking energy: -153.834 Base-Backbone interact. energy: -0.323 local terms energy: -137.216412 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -25.169 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -433.940162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.940162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.940162 (E_RNA) where: Base-Base interactions energy: -294.693 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.765 local terms energy: -138.481877 where: bonds (distance) C4'-P energy: -26.423 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -27.866 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: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -437.937121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.937121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.937121 (E_RNA) where: Base-Base interactions energy: -299.484 where: short stacking energy: -126.274 Base-Backbone interact. energy: 0.215 local terms energy: -138.668708 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -30.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -352.205517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.205517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.205517 (E_RNA) where: Base-Base interactions energy: -225.769 where: short stacking energy: -104.296 Base-Backbone interact. energy: -0.235 local terms energy: -126.200924 where: bonds (distance) C4'-P energy: -19.584 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -26.501 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -29.859 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: 2 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -269.830840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.830840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.830840 (E_RNA) where: Base-Base interactions energy: -162.954 where: short stacking energy: -89.620 Base-Backbone interact. energy: -1.290 local terms energy: -105.586940 where: bonds (distance) C4'-P energy: -18.153 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.059 flat angles P-C4'-P energy: -17.444 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: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -590.011601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.011601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.011601 (E_RNA) where: Base-Base interactions energy: -413.744 where: short stacking energy: -172.455 Base-Backbone interact. energy: -1.562 local terms energy: -174.705437 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -33.748 flat angles C4'-P-C4' energy: -32.909 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -565.319389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.319389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.319389 (E_RNA) where: Base-Base interactions energy: -415.529 where: short stacking energy: -172.011 Base-Backbone interact. energy: -0.086 local terms energy: -149.704646 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -31.589 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -45.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -555.948762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.948762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.948762 (E_RNA) where: Base-Base interactions energy: -384.291 where: short stacking energy: -163.920 Base-Backbone interact. energy: -0.737 local terms energy: -170.921141 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -531.750548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.750548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.750548 (E_RNA) where: Base-Base interactions energy: -375.448 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.123 local terms energy: -156.179958 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -30.268 flat angles C4'-P-C4' energy: -35.501 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -41.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -530.497313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.497313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.497313 (E_RNA) where: Base-Base interactions energy: -368.178 where: short stacking energy: -160.916 Base-Backbone interact. energy: 0.274 local terms energy: -162.593482 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -484.131869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.131869 (E_RNA) where: Base-Base interactions energy: -336.796 where: short stacking energy: -149.268 Base-Backbone interact. energy: 0.592 local terms energy: -147.926931 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -35.585 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -15.407 tors. eta vs tors. theta energy: -42.847 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: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -451.951867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.951867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.951867 (E_RNA) where: Base-Base interactions energy: -311.357 where: short stacking energy: -131.104 Base-Backbone interact. energy: -0.860 local terms energy: -139.734853 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -36.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -451.053159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.053159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.053159 (E_RNA) where: Base-Base interactions energy: -301.156 where: short stacking energy: -132.900 Base-Backbone interact. energy: -0.601 local terms energy: -149.296279 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -26.173 flat angles P-C4'-P energy: -22.700 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -383.489376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.489376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.489376 (E_RNA) where: Base-Base interactions energy: -246.851 where: short stacking energy: -140.543 Base-Backbone interact. energy: 3.436 local terms energy: -140.074604 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -294.791875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.791875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.791875 (E_RNA) where: Base-Base interactions energy: -203.904 where: short stacking energy: -96.892 Base-Backbone interact. energy: 2.333 local terms energy: -93.220562 where: bonds (distance) C4'-P energy: -20.202 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -21.573 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -16.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -584.858712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.858712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.858712 (E_RNA) where: Base-Base interactions energy: -414.517 where: short stacking energy: -179.164 Base-Backbone interact. energy: -0.679 local terms energy: -169.662533 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -34.482 flat angles C4'-P-C4' energy: -37.288 flat angles P-C4'-P energy: -26.595 tors. eta vs tors. theta energy: -45.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -577.465516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.465516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.465516 (E_RNA) where: Base-Base interactions energy: -412.781 where: short stacking energy: -176.607 Base-Backbone interact. energy: -0.208 local terms energy: -164.477014 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -45.622 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -566.356542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.356542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.356542 (E_RNA) where: Base-Base interactions energy: -406.857 where: short stacking energy: -161.806 Base-Backbone interact. energy: -1.304 local terms energy: -158.195178 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -30.227 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -532.380879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.380879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.380879 (E_RNA) where: Base-Base interactions energy: -368.429 where: short stacking energy: -155.208 Base-Backbone interact. energy: 0.869 local terms energy: -164.820515 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -26.304 tors. eta vs tors. theta energy: -46.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -528.186902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.186902 (E_RNA) where: Base-Base interactions energy: -366.221 where: short stacking energy: -154.689 Base-Backbone interact. energy: -0.253 local terms energy: -161.713066 where: bonds (distance) C4'-P energy: -26.731 bonds (distance) P-C4' energy: -32.041 flat angles C4'-P-C4' energy: -37.622 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -478.182847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.182847 (E_RNA) where: Base-Base interactions energy: -328.302 where: short stacking energy: -140.567 Base-Backbone interact. energy: -0.706 local terms energy: -149.174626 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -38.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -413.478061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.478061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.478061 (E_RNA) where: Base-Base interactions energy: -290.507 where: short stacking energy: -122.245 Base-Backbone interact. energy: 1.599 local terms energy: -124.570502 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -23.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -468.336117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.336117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.336117 (E_RNA) where: Base-Base interactions energy: -322.825 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.113 local terms energy: -145.397441 where: bonds (distance) C4'-P energy: -22.155 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -19.255 tors. eta vs tors. theta energy: -45.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -369.405957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.405957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.405957 (E_RNA) where: Base-Base interactions energy: -246.474 where: short stacking energy: -101.444 Base-Backbone interact. energy: -2.371 local terms energy: -120.560655 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -18.538 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -289.211109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.211109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.211109 (E_RNA) where: Base-Base interactions energy: -180.914 where: short stacking energy: -82.157 Base-Backbone interact. energy: -0.383 local terms energy: -107.914720 where: bonds (distance) C4'-P energy: -19.109 bonds (distance) P-C4' energy: -27.736 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -11.155 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: 1, replica: 5 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -576.900405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.900405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.900405 (E_RNA) where: Base-Base interactions energy: -400.486 where: short stacking energy: -182.369 Base-Backbone interact. energy: -0.511 local terms energy: -175.903180 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -35.424 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -50.780 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: 8 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -575.950196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.950196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.950196 (E_RNA) where: Base-Base interactions energy: -403.038 where: short stacking energy: -170.023 Base-Backbone interact. energy: 2.991 local terms energy: -175.902733 where: bonds (distance) C4'-P energy: -36.989 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -46.662 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: 6 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -551.174567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.174567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.174567 (E_RNA) where: Base-Base interactions energy: -396.579 where: short stacking energy: -162.497 Base-Backbone interact. energy: -0.937 local terms energy: -153.659551 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -44.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -540.788538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.788538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.788538 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -162.726 Base-Backbone interact. energy: -0.526 local terms energy: -165.033971 where: bonds (distance) C4'-P energy: -34.766 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -34.717 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -43.271 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -498.563668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.563668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.563668 (E_RNA) where: Base-Base interactions energy: -347.283 where: short stacking energy: -137.536 Base-Backbone interact. energy: -0.412 local terms energy: -150.868969 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -18.774 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -483.205346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205346 (E_RNA) where: Base-Base interactions energy: -331.836 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.119 local terms energy: -151.250610 where: bonds (distance) C4'-P energy: -28.499 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -47.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -482.111013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.111013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.111013 (E_RNA) where: Base-Base interactions energy: -335.377 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.276 local terms energy: -146.458447 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -32.064 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -40.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -371.335658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.335658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.335658 (E_RNA) where: Base-Base interactions energy: -248.578 where: short stacking energy: -109.564 Base-Backbone interact. energy: -0.239 local terms energy: -122.517831 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -19.222 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -27.333 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: 9, replica: 1 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -353.749322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.749322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.749322 (E_RNA) where: Base-Base interactions energy: -239.870 where: short stacking energy: -109.081 Base-Backbone interact. energy: -0.006 local terms energy: -113.873416 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -28.227 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -8.216 tors. eta vs tors. theta energy: -30.113 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: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -283.286693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.286693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.286693 (E_RNA) where: Base-Base interactions energy: -177.730 where: short stacking energy: -95.793 Base-Backbone interact. energy: -1.382 local terms energy: -104.174803 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -21.452 flat angles C4'-P-C4' energy: -22.345 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -17.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -583.709557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.709557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.709557 (E_RNA) where: Base-Base interactions energy: -403.141 where: short stacking energy: -184.972 Base-Backbone interact. energy: -0.655 local terms energy: -179.913607 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -39.948 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -53.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -560.011997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.011997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.011997 (E_RNA) where: Base-Base interactions energy: -404.886 where: short stacking energy: -177.266 Base-Backbone interact. energy: -0.325 local terms energy: -154.801248 where: bonds (distance) C4'-P energy: -23.815 bonds (distance) P-C4' energy: -30.348 flat angles C4'-P-C4' energy: -37.667 flat angles P-C4'-P energy: -13.879 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -565.324073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.324073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.324073 (E_RNA) where: Base-Base interactions energy: -399.780 where: short stacking energy: -165.900 Base-Backbone interact. energy: -0.209 local terms energy: -165.334878 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -35.254 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -46.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -538.481436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.481436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.481436 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -165.468 Base-Backbone interact. energy: -0.678 local terms energy: -155.469073 where: bonds (distance) C4'-P energy: -18.987 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -46.777 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: 5, replica: 9 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -502.838795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.838795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.838795 (E_RNA) where: Base-Base interactions energy: -365.078 where: short stacking energy: -145.142 Base-Backbone interact. energy: -2.137 local terms energy: -135.623698 where: bonds (distance) C4'-P energy: -24.448 bonds (distance) P-C4' energy: -29.783 flat angles C4'-P-C4' energy: -30.150 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -37.177 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: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -496.408184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.408184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.408184 (E_RNA) where: Base-Base interactions energy: -340.354 where: short stacking energy: -147.627 Base-Backbone interact. energy: -0.875 local terms energy: -155.179453 where: bonds (distance) C4'-P energy: -31.867 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -32.865 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -40.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -470.449381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.449381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.449381 (E_RNA) where: Base-Base interactions energy: -312.028 where: short stacking energy: -136.701 Base-Backbone interact. energy: 1.800 local terms energy: -160.220844 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -34.728 flat angles C4'-P-C4' energy: -37.493 flat angles P-C4'-P energy: -21.592 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -403.766236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.766236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.766236 (E_RNA) where: Base-Base interactions energy: -275.111 where: short stacking energy: -113.737 Base-Backbone interact. energy: 1.159 local terms energy: -129.814134 where: bonds (distance) C4'-P energy: -32.613 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -14.138 tors. eta vs tors. theta energy: -25.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -371.006169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.006169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.006169 (E_RNA) where: Base-Base interactions energy: -243.844 where: short stacking energy: -124.210 Base-Backbone interact. energy: 0.419 local terms energy: -127.582032 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -19.573 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -38.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -261.489880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.489880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.489880 (E_RNA) where: Base-Base interactions energy: -161.366 where: short stacking energy: -77.190 Base-Backbone interact. energy: -0.108 local terms energy: -100.015591 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -15.915 tors. eta vs tors. theta energy: -9.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -577.786822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.786822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.786822 (E_RNA) where: Base-Base interactions energy: -399.553 where: short stacking energy: -163.817 Base-Backbone interact. energy: -0.983 local terms energy: -177.250597 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -37.730 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -564.694996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.694996 (E_RNA) where: Base-Base interactions energy: -393.263 where: short stacking energy: -167.692 Base-Backbone interact. energy: -0.753 local terms energy: -170.679075 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.613 tors. eta vs tors. theta energy: -45.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -568.327292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.327292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.327292 (E_RNA) where: Base-Base interactions energy: -405.562 where: short stacking energy: -165.706 Base-Backbone interact. energy: -1.394 local terms energy: -161.371882 where: bonds (distance) C4'-P energy: -30.997 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -44.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -536.516805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.516805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.516805 (E_RNA) where: Base-Base interactions energy: -379.284 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.521 local terms energy: -156.712186 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -519.609642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.609642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.609642 (E_RNA) where: Base-Base interactions energy: -362.594 where: short stacking energy: -147.351 Base-Backbone interact. energy: -0.637 local terms energy: -156.378484 where: bonds (distance) C4'-P energy: -31.417 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -37.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -513.178818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.178818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.178818 (E_RNA) where: Base-Base interactions energy: -351.073 where: short stacking energy: -149.321 Base-Backbone interact. energy: -0.390 local terms energy: -161.716086 where: bonds (distance) C4'-P energy: -34.024 bonds (distance) P-C4' energy: -32.022 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -28.616 tors. eta vs tors. theta energy: -35.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -467.873858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.873858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.873858 (E_RNA) where: Base-Base interactions energy: -308.159 where: short stacking energy: -135.352 Base-Backbone interact. energy: -1.194 local terms energy: -158.520881 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -34.444 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -37.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -386.518272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.518272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.518272 (E_RNA) where: Base-Base interactions energy: -269.054 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.319 local terms energy: -117.145196 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -25.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -356.283771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.283771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.283771 (E_RNA) where: Base-Base interactions energy: -233.496 where: short stacking energy: -113.525 Base-Backbone interact. energy: -0.261 local terms energy: -122.527006 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -20.594 flat angles C4'-P-C4' energy: -20.678 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -250.467671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.467671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.467671 (E_RNA) where: Base-Base interactions energy: -146.873 where: short stacking energy: -80.135 Base-Backbone interact. energy: -0.526 local terms energy: -103.067867 where: bonds (distance) C4'-P energy: -28.580 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -23.957 flat angles P-C4'-P energy: -12.294 tors. eta vs tors. theta energy: -9.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -574.503607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.503607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.503607 (E_RNA) where: Base-Base interactions energy: -411.492 where: short stacking energy: -174.764 Base-Backbone interact. energy: -0.627 local terms energy: -162.384307 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -45.205 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -594.702701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.702701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.702701 (E_RNA) where: Base-Base interactions energy: -424.535 where: short stacking energy: -171.823 Base-Backbone interact. energy: -0.444 local terms energy: -169.724006 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -36.922 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -41.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -575.126804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126804 (E_RNA) where: Base-Base interactions energy: -409.069 where: short stacking energy: -183.785 Base-Backbone interact. energy: -1.192 local terms energy: -164.865446 where: bonds (distance) C4'-P energy: -25.810 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -33.057 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.388 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: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -526.975920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.975920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.975920 (E_RNA) where: Base-Base interactions energy: -378.429 where: short stacking energy: -156.300 Base-Backbone interact. energy: -1.012 local terms energy: -147.534953 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -31.985 flat angles C4'-P-C4' energy: -29.682 flat angles P-C4'-P energy: -15.572 tors. eta vs tors. theta energy: -41.489 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: 139 Temperature: 1.100000 Total energy: -520.969623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.969623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.969623 (E_RNA) where: Base-Base interactions energy: -361.941 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.023 local terms energy: -159.005524 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -42.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -505.186700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.186700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.186700 (E_RNA) where: Base-Base interactions energy: -365.328 where: short stacking energy: -154.867 Base-Backbone interact. energy: -0.543 local terms energy: -139.316234 where: bonds (distance) C4'-P energy: -23.792 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -28.714 flat angles P-C4'-P energy: -17.258 tors. eta vs tors. theta energy: -42.054 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: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -478.898522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898522 (E_RNA) where: Base-Base interactions energy: -327.517 where: short stacking energy: -145.803 Base-Backbone interact. energy: -2.044 local terms energy: -149.336817 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -38.223 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: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -392.888826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.888826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.888826 (E_RNA) where: Base-Base interactions energy: -264.440 where: short stacking energy: -117.694 Base-Backbone interact. energy: -0.800 local terms energy: -127.648891 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -30.140 flat angles C4'-P-C4' energy: -22.402 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -31.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -359.096925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.096925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.096925 (E_RNA) where: Base-Base interactions energy: -227.418 where: short stacking energy: -109.923 Base-Backbone interact. energy: -0.966 local terms energy: -130.712750 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -20.805 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -28.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -293.419347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.419347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.419347 (E_RNA) where: Base-Base interactions energy: -183.398 where: short stacking energy: -96.354 Base-Backbone interact. energy: -0.351 local terms energy: -109.670584 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -21.563 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -15.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -583.179950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.179950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.179950 (E_RNA) where: Base-Base interactions energy: -408.643 where: short stacking energy: -168.379 Base-Backbone interact. energy: -0.155 local terms energy: -174.381858 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -45.852 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -560.471951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.471951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.471951 (E_RNA) where: Base-Base interactions energy: -404.438 where: short stacking energy: -175.466 Base-Backbone interact. energy: -0.084 local terms energy: -155.949465 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -46.686 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: 3, replica: 5 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -573.181388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.181388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.181388 (E_RNA) where: Base-Base interactions energy: -402.760 where: short stacking energy: -171.886 Base-Backbone interact. energy: -2.354 local terms energy: -168.067230 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -50.310 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: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -550.432483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.432483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.432483 (E_RNA) where: Base-Base interactions energy: -385.541 where: short stacking energy: -158.930 Base-Backbone interact. energy: -1.435 local terms energy: -163.455798 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -33.241 flat angles C4'-P-C4' energy: -36.838 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -525.393463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.393463 (E_RNA) where: Base-Base interactions energy: -371.926 where: short stacking energy: -156.314 Base-Backbone interact. energy: -0.984 local terms energy: -152.483343 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -42.761 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: 7 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -518.368028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.368028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368028 (E_RNA) where: Base-Base interactions energy: -373.578 where: short stacking energy: -159.987 Base-Backbone interact. energy: -0.464 local terms energy: -144.325945 where: bonds (distance) C4'-P energy: -26.032 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -43.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -481.563807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.563807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.563807 (E_RNA) where: Base-Base interactions energy: -337.056 where: short stacking energy: -147.695 Base-Backbone interact. energy: 1.631 local terms energy: -146.138545 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -42.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -395.985778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.985778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.985778 (E_RNA) where: Base-Base interactions energy: -265.739 where: short stacking energy: -103.560 Base-Backbone interact. energy: 2.050 local terms energy: -132.296633 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -27.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -297.233558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.233558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.233558 (E_RNA) where: Base-Base interactions energy: -197.080 where: short stacking energy: -88.530 Base-Backbone interact. energy: -0.141 local terms energy: -100.012787 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -16.820 flat angles P-C4'-P energy: -8.452 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -314.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.323002 (E_RNA) where: Base-Base interactions energy: -203.653 where: short stacking energy: -105.822 Base-Backbone interact. energy: -0.140 local terms energy: -110.530409 where: bonds (distance) C4'-P energy: -23.985 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -30.683 flat angles P-C4'-P energy: -9.286 tors. eta vs tors. theta energy: -24.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -591.798320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.798320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.798320 (E_RNA) where: Base-Base interactions energy: -416.773 where: short stacking energy: -177.530 Base-Backbone interact. energy: -1.086 local terms energy: -173.939711 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -30.660 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -580.386923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.386923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.386923 (E_RNA) where: Base-Base interactions energy: -406.278 where: short stacking energy: -176.312 Base-Backbone interact. energy: -0.744 local terms energy: -173.364397 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -34.795 flat angles C4'-P-C4' energy: -34.508 flat angles P-C4'-P energy: -20.827 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -550.216517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.216517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.216517 (E_RNA) where: Base-Base interactions energy: -385.112 where: short stacking energy: -163.354 Base-Backbone interact. energy: -1.352 local terms energy: -163.753019 where: bonds (distance) C4'-P energy: -26.950 bonds (distance) P-C4' energy: -33.873 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -22.598 tors. eta vs tors. theta energy: -49.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -543.273917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.273917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.273917 (E_RNA) where: Base-Base interactions energy: -381.331 where: short stacking energy: -154.585 Base-Backbone interact. energy: 0.522 local terms energy: -162.464803 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -34.587 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -46.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -514.197597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.197597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.197597 (E_RNA) where: Base-Base interactions energy: -349.917 where: short stacking energy: -148.289 Base-Backbone interact. energy: -0.054 local terms energy: -164.226813 where: bonds (distance) C4'-P energy: -35.323 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.724 tors. eta vs tors. theta energy: -46.033 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: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -462.618925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.618925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.618925 (E_RNA) where: Base-Base interactions energy: -314.736 where: short stacking energy: -139.807 Base-Backbone interact. energy: 0.832 local terms energy: -148.714259 where: bonds (distance) C4'-P energy: -25.902 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -27.263 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -37.495 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: 7 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -495.352805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.352805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352805 (E_RNA) where: Base-Base interactions energy: -348.237 where: short stacking energy: -144.319 Base-Backbone interact. energy: 3.885 local terms energy: -151.001352 where: bonds (distance) C4'-P energy: -28.109 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -390.830776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.830776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.830776 (E_RNA) where: Base-Base interactions energy: -262.743 where: short stacking energy: -117.582 Base-Backbone interact. energy: -1.113 local terms energy: -126.974806 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -24.148 flat angles C4'-P-C4' energy: -30.285 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -22.334 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -280.659871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.659871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.659871 (E_RNA) where: Base-Base interactions energy: -162.907 where: short stacking energy: -76.748 Base-Backbone interact. energy: 0.450 local terms energy: -118.203271 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -33.161 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.718 tors. eta vs tors. theta energy: -13.070 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -318.113124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.113124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.113124 (E_RNA) where: Base-Base interactions energy: -206.320 where: short stacking energy: -96.452 Base-Backbone interact. energy: -0.212 local terms energy: -111.581794 where: bonds (distance) C4'-P energy: -19.091 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -25.112 flat angles P-C4'-P energy: -18.660 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: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -574.188307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.188307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.188307 (E_RNA) where: Base-Base interactions energy: -401.217 where: short stacking energy: -171.293 Base-Backbone interact. energy: -0.087 local terms energy: -172.884265 where: bonds (distance) C4'-P energy: -33.556 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -46.098 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: 5 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -562.584633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.584633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.584633 (E_RNA) where: Base-Base interactions energy: -390.562 where: short stacking energy: -174.185 Base-Backbone interact. energy: -0.996 local terms energy: -171.026278 where: bonds (distance) C4'-P energy: -31.706 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.591 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -551.783530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.783530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783530 (E_RNA) where: Base-Base interactions energy: -391.089 where: short stacking energy: -158.621 Base-Backbone interact. energy: -0.240 local terms energy: -160.453883 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -43.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -521.172862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.172862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.172862 (E_RNA) where: Base-Base interactions energy: -356.472 where: short stacking energy: -165.094 Base-Backbone interact. energy: -0.479 local terms energy: -164.221544 where: bonds (distance) C4'-P energy: -28.089 bonds (distance) P-C4' energy: -26.366 flat angles C4'-P-C4' energy: -37.823 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -50.529 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: 10 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -529.240408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.240408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.240408 (E_RNA) where: Base-Base interactions energy: -366.909 where: short stacking energy: -164.808 Base-Backbone interact. energy: -1.609 local terms energy: -160.722607 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -37.203 flat angles P-C4'-P energy: -24.627 tors. eta vs tors. theta energy: -45.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -464.218844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.218844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.218844 (E_RNA) where: Base-Base interactions energy: -324.813 where: short stacking energy: -141.616 Base-Backbone interact. energy: -0.199 local terms energy: -139.207332 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -512.514258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.514258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.514258 (E_RNA) where: Base-Base interactions energy: -370.078 where: short stacking energy: -142.760 Base-Backbone interact. energy: -0.542 local terms energy: -141.893618 where: bonds (distance) C4'-P energy: -24.162 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -33.728 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -350.140609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.140609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.140609 (E_RNA) where: Base-Base interactions energy: -230.721 where: short stacking energy: -101.185 Base-Backbone interact. energy: -1.985 local terms energy: -117.434961 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -19.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -332.106998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.106998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.106998 (E_RNA) where: Base-Base interactions energy: -207.755 where: short stacking energy: -90.046 Base-Backbone interact. energy: -1.273 local terms energy: -123.079172 where: bonds (distance) C4'-P energy: -32.386 bonds (distance) P-C4' energy: -28.047 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -15.639 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: 10, replica: 1 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -243.591476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.591476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.591476 (E_RNA) where: Base-Base interactions energy: -149.391 where: short stacking energy: -59.385 Base-Backbone interact. energy: -0.547 local terms energy: -93.653349 where: bonds (distance) C4'-P energy: -18.358 bonds (distance) P-C4' energy: -30.329 flat angles C4'-P-C4' energy: -20.309 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -6.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -580.391207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.391207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.391207 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -173.901 Base-Backbone interact. energy: -0.688 local terms energy: -177.258509 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -32.758 flat angles C4'-P-C4' energy: -36.095 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -48.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -579.243688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.243688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.243688 (E_RNA) where: Base-Base interactions energy: -401.205 where: short stacking energy: -174.810 Base-Backbone interact. energy: -0.671 local terms energy: -177.367902 where: bonds (distance) C4'-P energy: -33.594 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -38.362 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -50.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -553.721326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.721326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.721326 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.190 local terms energy: -161.208213 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -32.781 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -41.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -517.604563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.604563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.604563 (E_RNA) where: Base-Base interactions energy: -369.330 where: short stacking energy: -156.392 Base-Backbone interact. energy: 0.220 local terms energy: -148.494937 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -526.778389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.778389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.778389 (E_RNA) where: Base-Base interactions energy: -359.782 where: short stacking energy: -157.196 Base-Backbone interact. energy: -0.302 local terms energy: -166.695189 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -21.344 tors. eta vs tors. theta energy: -49.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -502.903230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.903230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.903230 (E_RNA) where: Base-Base interactions energy: -356.367 where: short stacking energy: -140.451 Base-Backbone interact. energy: -1.030 local terms energy: -145.505374 where: bonds (distance) C4'-P energy: -30.919 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -36.852 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: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -452.211984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.211984 (E_RNA) where: Base-Base interactions energy: -299.499 where: short stacking energy: -130.231 Base-Backbone interact. energy: -0.808 local terms energy: -151.904586 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -31.978 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -342.658603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.658603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.658603 (E_RNA) where: Base-Base interactions energy: -223.010 where: short stacking energy: -97.701 Base-Backbone interact. energy: 0.823 local terms energy: -120.471207 where: bonds (distance) C4'-P energy: -24.735 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -26.381 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -25.559 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: 143 Temperature: 1.300000 Total energy: -327.403202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.403202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.403202 (E_RNA) where: Base-Base interactions energy: -215.491 where: short stacking energy: -80.466 Base-Backbone interact. energy: 0.505 local terms energy: -112.417280 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -13.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -288.667793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.667793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.667793 (E_RNA) where: Base-Base interactions energy: -183.955 where: short stacking energy: -89.645 Base-Backbone interact. energy: 4.830 local terms energy: -109.543007 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -28.977 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -15.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -586.437650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.437650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.437650 (E_RNA) where: Base-Base interactions energy: -408.401 where: short stacking energy: -175.809 Base-Backbone interact. energy: -0.302 local terms energy: -177.734764 where: bonds (distance) C4'-P energy: -29.475 bonds (distance) P-C4' energy: -34.755 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -26.001 tors. eta vs tors. theta energy: -50.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -565.639853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.639853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.639853 (E_RNA) where: Base-Base interactions energy: -393.052 where: short stacking energy: -170.866 Base-Backbone interact. energy: -0.529 local terms energy: -172.059140 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -44.051 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -549.269801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.269801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.269801 (E_RNA) where: Base-Base interactions energy: -391.243 where: short stacking energy: -164.095 Base-Backbone interact. energy: -1.206 local terms energy: -156.820377 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -29.447 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -537.584465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.584465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.584465 (E_RNA) where: Base-Base interactions energy: -377.295 where: short stacking energy: -151.241 Base-Backbone interact. energy: -1.580 local terms energy: -158.709558 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -40.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -517.415094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.415094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.415094 (E_RNA) where: Base-Base interactions energy: -360.364 where: short stacking energy: -157.321 Base-Backbone interact. energy: -0.491 local terms energy: -156.560971 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -510.153129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.153129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.153129 (E_RNA) where: Base-Base interactions energy: -367.601 where: short stacking energy: -149.763 Base-Backbone interact. energy: -1.166 local terms energy: -141.385752 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -15.343 flat angles C4'-P-C4' energy: -36.520 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -36.974 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: 7, replica: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -454.583389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.583389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.583389 (E_RNA) where: Base-Base interactions energy: -327.157 where: short stacking energy: -130.210 Base-Backbone interact. energy: -0.095 local terms energy: -127.331302 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -33.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -318.488401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.488401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.488401 (E_RNA) where: Base-Base interactions energy: -199.581 where: short stacking energy: -96.238 Base-Backbone interact. energy: -0.107 local terms energy: -118.800883 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -17.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -324.018216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.018216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.018216 (E_RNA) where: Base-Base interactions energy: -207.150 where: short stacking energy: -104.849 Base-Backbone interact. energy: -0.383 local terms energy: -116.484893 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -21.552 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -25.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -296.935052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.935052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.935052 (E_RNA) where: Base-Base interactions energy: -182.584 where: short stacking energy: -75.125 Base-Backbone interact. energy: -1.054 local terms energy: -113.297325 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -583.963743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.963743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.963743 (E_RNA) where: Base-Base interactions energy: -400.344 where: short stacking energy: -179.458 Base-Backbone interact. energy: -0.203 local terms energy: -183.416623 where: bonds (distance) C4'-P energy: -34.153 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -35.042 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -571.769082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.769082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.769082 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -174.863 Base-Backbone interact. energy: 0.431 local terms energy: -174.613732 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -39.866 flat angles P-C4'-P energy: -21.509 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -573.673004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.673004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.673004 (E_RNA) where: Base-Base interactions energy: -403.944 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.949 local terms energy: -168.779630 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -26.840 tors. eta vs tors. theta energy: -42.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -541.343269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.343269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.343269 (E_RNA) where: Base-Base interactions energy: -379.639 where: short stacking energy: -168.626 Base-Backbone interact. energy: -0.053 local terms energy: -161.651702 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -44.160 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: 145 Temperature: 1.100000 Total energy: -508.227643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.227643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.227643 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -149.911 Base-Backbone interact. energy: -1.463 local terms energy: -152.871919 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -35.886 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -44.581 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: 6, replica: 7 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -522.988732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988732 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -156.185 Base-Backbone interact. energy: -1.185 local terms energy: -147.076913 where: bonds (distance) C4'-P energy: -19.956 bonds (distance) P-C4' energy: -35.183 flat angles C4'-P-C4' energy: -24.499 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -48.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -467.506313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.506313 (E_RNA) where: Base-Base interactions energy: -327.764 where: short stacking energy: -140.936 Base-Backbone interact. energy: -0.340 local terms energy: -139.402867 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -29.513 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -340.746126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.746126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.746126 (E_RNA) where: Base-Base interactions energy: -209.607 where: short stacking energy: -96.767 Base-Backbone interact. energy: -0.185 local terms energy: -130.954978 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -26.915 flat angles P-C4'-P energy: -22.138 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: 9, replica: 3 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -310.811455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.811455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.811455 (E_RNA) where: Base-Base interactions energy: -195.694 where: short stacking energy: -91.397 Base-Backbone interact. energy: -0.216 local terms energy: -114.900773 where: bonds (distance) C4'-P energy: -17.815 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -18.713 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: 10, replica: 1 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -320.059484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.059484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.059484 (E_RNA) where: Base-Base interactions energy: -211.732 where: short stacking energy: -110.736 Base-Backbone interact. energy: -1.174 local terms energy: -107.152802 where: bonds (distance) C4'-P energy: -18.953 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -20.008 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -18.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -570.989132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.989132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.989132 (E_RNA) where: Base-Base interactions energy: -393.363 where: short stacking energy: -167.212 Base-Backbone interact. energy: -0.304 local terms energy: -177.321469 where: bonds (distance) C4'-P energy: -35.953 bonds (distance) P-C4' energy: -36.305 flat angles C4'-P-C4' energy: -35.576 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -51.534 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: 2, replica: 5 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -582.810649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.810649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.810649 (E_RNA) where: Base-Base interactions energy: -405.234 where: short stacking energy: -166.161 Base-Backbone interact. energy: -1.808 local terms energy: -175.769455 where: bonds (distance) C4'-P energy: -33.437 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -46.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -561.548685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.548685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548685 (E_RNA) where: Base-Base interactions energy: -385.307 where: short stacking energy: -161.209 Base-Backbone interact. energy: -0.799 local terms energy: -175.443228 where: bonds (distance) C4'-P energy: -30.550 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -34.526 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -543.425376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.425376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.425376 (E_RNA) where: Base-Base interactions energy: -380.673 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.474 local terms energy: -162.278663 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.267 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -540.699373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.699373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.699373 (E_RNA) where: Base-Base interactions energy: -378.055 where: short stacking energy: -150.076 Base-Backbone interact. energy: -1.167 local terms energy: -161.477629 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -32.449 flat angles C4'-P-C4' energy: -35.445 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -41.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -493.678001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.678001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.678001 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -142.826 Base-Backbone interact. energy: -0.246 local terms energy: -146.614622 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -36.564 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: 4 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -474.782838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.782838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.782838 (E_RNA) where: Base-Base interactions energy: -339.418 where: short stacking energy: -145.203 Base-Backbone interact. energy: -1.632 local terms energy: -133.732360 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.825 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -35.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -336.951918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.951918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.951918 (E_RNA) where: Base-Base interactions energy: -230.260 where: short stacking energy: -102.731 Base-Backbone interact. energy: -0.826 local terms energy: -105.865874 where: bonds (distance) C4'-P energy: -21.643 bonds (distance) P-C4' energy: -29.969 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -6.598 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: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -314.869845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.869845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.869845 (E_RNA) where: Base-Base interactions energy: -218.321 where: short stacking energy: -87.160 Base-Backbone interact. energy: 0.586 local terms energy: -97.134864 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -28.116 flat angles P-C4'-P energy: -7.418 tors. eta vs tors. theta energy: -10.848 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: 10, replica: 3 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -312.348141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.348141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.348141 (E_RNA) where: Base-Base interactions energy: -186.711 where: short stacking energy: -94.529 Base-Backbone interact. energy: -0.729 local terms energy: -124.907665 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -23.921 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -23.261 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: 9 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -570.040477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.040477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.040477 (E_RNA) where: Base-Base interactions energy: -402.615 where: short stacking energy: -172.216 Base-Backbone interact. energy: -0.206 local terms energy: -167.220130 where: bonds (distance) C4'-P energy: -33.083 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -580.918623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.918623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.918623 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.906 local terms energy: -164.584156 where: bonds (distance) C4'-P energy: -26.871 bonds (distance) P-C4' energy: -34.522 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -48.115 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: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -587.261945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.261945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.261945 (E_RNA) where: Base-Base interactions energy: -419.656 where: short stacking energy: -182.394 Base-Backbone interact. energy: -0.274 local terms energy: -167.331714 where: bonds (distance) C4'-P energy: -31.258 bonds (distance) P-C4' energy: -35.012 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -547.038059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.038059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.038059 (E_RNA) where: Base-Base interactions energy: -380.893 where: short stacking energy: -162.905 Base-Backbone interact. energy: 1.378 local terms energy: -167.522706 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -34.320 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -49.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -527.616961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.616961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.616961 (E_RNA) where: Base-Base interactions energy: -370.019 where: short stacking energy: -149.279 Base-Backbone interact. energy: -1.162 local terms energy: -156.435716 where: bonds (distance) C4'-P energy: -31.742 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -33.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -503.427151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.427151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.427151 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -155.846 Base-Backbone interact. energy: 0.340 local terms energy: -141.530401 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -18.663 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -457.545007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.545007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.545007 (E_RNA) where: Base-Base interactions energy: -324.234 where: short stacking energy: -134.272 Base-Backbone interact. energy: 2.012 local terms energy: -135.323386 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -396.900165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.900165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.900165 (E_RNA) where: Base-Base interactions energy: -271.616 where: short stacking energy: -113.788 Base-Backbone interact. energy: -0.317 local terms energy: -124.966459 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -33.297 flat angles C4'-P-C4' energy: -27.158 flat angles P-C4'-P energy: -20.245 tors. eta vs tors. theta energy: -23.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -316.213785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.213785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.213785 (E_RNA) where: Base-Base interactions energy: -212.017 where: short stacking energy: -95.736 Base-Backbone interact. energy: 0.674 local terms energy: -104.870669 where: bonds (distance) C4'-P energy: -21.735 bonds (distance) P-C4' energy: -25.923 flat angles C4'-P-C4' energy: -20.756 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -14.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -298.107935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.107935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.107935 (E_RNA) where: Base-Base interactions energy: -189.813 where: short stacking energy: -79.560 Base-Backbone interact. energy: -0.579 local terms energy: -107.715808 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -24.988 flat angles P-C4'-P energy: -7.308 tors. eta vs tors. theta energy: -15.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -588.068347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.068347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.068347 (E_RNA) where: Base-Base interactions energy: -423.665 where: short stacking energy: -178.953 Base-Backbone interact. energy: -0.236 local terms energy: -164.166957 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -35.330 flat angles P-C4'-P energy: -14.657 tors. eta vs tors. theta energy: -52.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -553.375899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.375899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.375899 (E_RNA) where: Base-Base interactions energy: -389.493 where: short stacking energy: -166.012 Base-Backbone interact. energy: -0.466 local terms energy: -163.417438 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -35.107 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -47.981 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: 3, replica: 5 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -570.716955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.716955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.716955 (E_RNA) where: Base-Base interactions energy: -398.001 where: short stacking energy: -167.897 Base-Backbone interact. energy: -1.571 local terms energy: -171.144935 where: bonds (distance) C4'-P energy: -30.945 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -39.134 flat angles P-C4'-P energy: -28.224 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -550.620616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.620616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.620616 (E_RNA) where: Base-Base interactions energy: -383.116 where: short stacking energy: -166.098 Base-Backbone interact. energy: -0.046 local terms energy: -167.458564 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -33.645 flat angles P-C4'-P energy: -28.494 tors. eta vs tors. theta energy: -44.797 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: 5, replica: 10 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -537.593443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.593443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593443 (E_RNA) where: Base-Base interactions energy: -375.772 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.006 local terms energy: -161.815120 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -34.927 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -46.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -519.101614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.101614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.101614 (E_RNA) where: Base-Base interactions energy: -373.265 where: short stacking energy: -159.553 Base-Backbone interact. energy: 3.014 local terms energy: -148.850656 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -43.523 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: 4 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -456.437598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.437598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.437598 (E_RNA) where: Base-Base interactions energy: -323.589 where: short stacking energy: -146.310 Base-Backbone interact. energy: 0.313 local terms energy: -133.161830 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -21.087 flat angles C4'-P-C4' energy: -27.724 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -448.154863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.154863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.154863 (E_RNA) where: Base-Base interactions energy: -311.225 where: short stacking energy: -129.173 Base-Backbone interact. energy: -0.092 local terms energy: -136.837295 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -29.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -323.582889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.582889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.582889 (E_RNA) where: Base-Base interactions energy: -206.330 where: short stacking energy: -97.307 Base-Backbone interact. energy: 1.238 local terms energy: -118.491798 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -23.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -313.779058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.779058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.779058 (E_RNA) where: Base-Base interactions energy: -211.216 where: short stacking energy: -87.795 Base-Backbone interact. energy: -0.617 local terms energy: -101.945403 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -17.632 tors. eta vs tors. theta energy: -16.884 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: 8 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -574.861576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.861576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.861576 (E_RNA) where: Base-Base interactions energy: -403.821 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.674 local terms energy: -170.366775 where: bonds (distance) C4'-P energy: -31.780 bonds (distance) P-C4' energy: -31.099 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -45.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -570.794001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.794001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.794001 (E_RNA) where: Base-Base interactions energy: -404.449 where: short stacking energy: -171.307 Base-Backbone interact. energy: 0.041 local terms energy: -166.386358 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -27.004 tors. eta vs tors. theta energy: -46.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -563.724056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.724056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.724056 (E_RNA) where: Base-Base interactions energy: -393.984 where: short stacking energy: -172.844 Base-Backbone interact. energy: -0.152 local terms energy: -169.588458 where: bonds (distance) C4'-P energy: -25.178 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -37.087 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -48.563 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: 10 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -537.669531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.669531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.669531 (E_RNA) where: Base-Base interactions energy: -383.271 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.594 local terms energy: -153.804207 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -537.985975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.985975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.985975 (E_RNA) where: Base-Base interactions energy: -382.866 where: short stacking energy: -157.268 Base-Backbone interact. energy: -0.318 local terms energy: -154.802018 where: bonds (distance) C4'-P energy: -26.221 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -32.272 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -45.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -516.866593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.866593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.866593 (E_RNA) where: Base-Base interactions energy: -370.578 where: short stacking energy: -162.158 Base-Backbone interact. energy: -0.501 local terms energy: -145.788473 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -48.464 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: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -460.335036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.335036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.335036 (E_RNA) where: Base-Base interactions energy: -318.737 where: short stacking energy: -133.607 Base-Backbone interact. energy: -0.452 local terms energy: -141.145808 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -25.421 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -36.064 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: 8, replica: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -469.228734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.228734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.228734 (E_RNA) where: Base-Base interactions energy: -327.886 where: short stacking energy: -127.715 Base-Backbone interact. energy: -0.761 local terms energy: -140.582556 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -28.782 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -29.798 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: 149 Temperature: 1.300000 Total energy: -332.168483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.168483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.168483 (E_RNA) where: Base-Base interactions energy: -213.170 where: short stacking energy: -99.320 Base-Backbone interact. energy: -0.168 local terms energy: -118.830694 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -26.584 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -26.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -344.094966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.094966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.094966 (E_RNA) where: Base-Base interactions energy: -221.656 where: short stacking energy: -98.522 Base-Backbone interact. energy: -0.765 local terms energy: -121.673482 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -31.413 flat angles C4'-P-C4' energy: -28.907 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -17.107 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: 5 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -591.648560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.648560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.648560 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -176.847 Base-Backbone interact. energy: -0.600 local terms energy: -180.362003 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -47.477 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: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -582.052383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.052383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.052383 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -167.036 Base-Backbone interact. energy: -0.489 local terms energy: -178.611136 where: bonds (distance) C4'-P energy: -32.039 bonds (distance) P-C4' energy: -33.991 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -47.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -543.849999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.849999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.849999 (E_RNA) where: Base-Base interactions energy: -386.790 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.396 local terms energy: -156.663982 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -39.866 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: 150 Temperature: 1.050000 Total energy: -547.500341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.500341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.500341 (E_RNA) where: Base-Base interactions energy: -395.617 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.867 local terms energy: -151.016958 where: bonds (distance) C4'-P energy: -26.277 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -539.901074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.901074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.901074 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -162.136 Base-Backbone interact. energy: -3.574 local terms energy: -160.252930 where: bonds (distance) C4'-P energy: -31.511 bonds (distance) P-C4' energy: -31.594 flat angles C4'-P-C4' energy: -29.864 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -46.850 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: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -511.259802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259802 (E_RNA) where: Base-Base interactions energy: -361.972 where: short stacking energy: -153.292 Base-Backbone interact. energy: -0.239 local terms energy: -149.049247 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -26.950 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: -38.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -508.736236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.736236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.736236 (E_RNA) where: Base-Base interactions energy: -358.278 where: short stacking energy: -149.430 Base-Backbone interact. energy: 0.025 local terms energy: -150.483208 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -34.619 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.922 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: 150 Temperature: 1.250000 Total energy: -452.712447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.712447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.712447 (E_RNA) where: Base-Base interactions energy: -318.134 where: short stacking energy: -146.251 Base-Backbone interact. energy: -0.177 local terms energy: -134.401622 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -37.277 flat angles C4'-P-C4' energy: -19.199 flat angles P-C4'-P energy: -14.325 tors. eta vs tors. theta energy: -37.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -338.213851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.213851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.213851 (E_RNA) where: Base-Base interactions energy: -229.218 where: short stacking energy: -102.885 Base-Backbone interact. energy: -0.506 local terms energy: -108.490039 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -26.022 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -14.244 tors. eta vs tors. theta energy: -18.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -312.896608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.896608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.896608 (E_RNA) where: Base-Base interactions energy: -172.788 where: short stacking energy: -86.262 Base-Backbone interact. energy: -0.334 local terms energy: -139.775448 where: bonds (distance) C4'-P energy: -31.200 bonds (distance) P-C4' energy: -33.477 flat angles C4'-P-C4' energy: -37.148 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -18.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -589.421144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.421144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.421144 (E_RNA) where: Base-Base interactions energy: -423.946 where: short stacking energy: -174.708 Base-Backbone interact. energy: -0.399 local terms energy: -165.075765 where: bonds (distance) C4'-P energy: -33.052 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -49.002 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: 151 Temperature: 0.950000 Total energy: -578.740484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.740484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740484 (E_RNA) where: Base-Base interactions energy: -412.044 where: short stacking energy: -173.397 Base-Backbone interact. energy: -0.885 local terms energy: -165.810736 where: bonds (distance) C4'-P energy: -32.835 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -46.552 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -557.347535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.347535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347535 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -167.349 Base-Backbone interact. energy: -0.102 local terms energy: -159.732822 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -45.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -568.106905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.106905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.106905 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -165.637 Base-Backbone interact. energy: -2.200 local terms energy: -166.574382 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.352 flat angles C4'-P-C4' energy: -36.976 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -45.615 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: 6 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -539.568876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.568876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.568876 (E_RNA) where: Base-Base interactions energy: -374.454 where: short stacking energy: -164.026 Base-Backbone interact. energy: -2.180 local terms energy: -162.934893 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -33.742 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -521.002703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.002703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.002703 (E_RNA) where: Base-Base interactions energy: -365.454 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.200 local terms energy: -155.348560 where: bonds (distance) C4'-P energy: -30.152 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -36.579 flat angles P-C4'-P energy: -22.390 tors. eta vs tors. theta energy: -44.463 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: 2 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -518.593394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.593394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.593394 (E_RNA) where: Base-Base interactions energy: -371.660 where: short stacking energy: -161.371 Base-Backbone interact. energy: -0.616 local terms energy: -146.317387 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -22.692 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -45.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -438.624311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.624311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.624311 (E_RNA) where: Base-Base interactions energy: -307.251 where: short stacking energy: -130.648 Base-Backbone interact. energy: -0.380 local terms energy: -130.993681 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -30.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -362.880681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.880681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.880681 (E_RNA) where: Base-Base interactions energy: -257.663 where: short stacking energy: -93.863 Base-Backbone interact. energy: 0.049 local terms energy: -105.267347 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -19.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -287.986749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.986749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.986749 (E_RNA) where: Base-Base interactions energy: -186.315 where: short stacking energy: -87.698 Base-Backbone interact. energy: 0.107 local terms energy: -101.779520 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -24.779 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -14.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -590.244921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.244921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.244921 (E_RNA) where: Base-Base interactions energy: -422.525 where: short stacking energy: -179.370 Base-Backbone interact. energy: -0.214 local terms energy: -167.505904 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.413 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -571.370523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.370523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.370523 (E_RNA) where: Base-Base interactions energy: -399.234 where: short stacking energy: -172.297 Base-Backbone interact. energy: -0.277 local terms energy: -171.858596 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -37.462 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -48.329 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: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -562.341911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.341911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.341911 (E_RNA) where: Base-Base interactions energy: -386.100 where: short stacking energy: -163.480 Base-Backbone interact. energy: -1.478 local terms energy: -174.764567 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -36.243 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -49.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -542.343228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.343228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.343228 (E_RNA) where: Base-Base interactions energy: -382.687 where: short stacking energy: -162.490 Base-Backbone interact. energy: -1.625 local terms energy: -158.030898 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -36.621 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -43.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -537.136888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.136888 (E_RNA) where: Base-Base interactions energy: -381.501 where: short stacking energy: -154.077 Base-Backbone interact. energy: -2.338 local terms energy: -153.298225 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -33.693 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.965 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: 6, replica: 6 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -524.742676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.742676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.742676 (E_RNA) where: Base-Base interactions energy: -364.202 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.288 local terms energy: -160.253288 where: bonds (distance) C4'-P energy: -30.462 bonds (distance) P-C4' energy: -28.252 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -47.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -516.442823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.442823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.442823 (E_RNA) where: Base-Base interactions energy: -363.241 where: short stacking energy: -154.099 Base-Backbone interact. energy: 0.207 local terms energy: -153.408135 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -37.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -450.864266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.864266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.864266 (E_RNA) where: Base-Base interactions energy: -323.720 where: short stacking energy: -138.340 Base-Backbone interact. energy: -1.312 local terms energy: -125.833139 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -20.896 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -16.122 tors. eta vs tors. theta energy: -36.958 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -376.010553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.010553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.010553 (E_RNA) where: Base-Base interactions energy: -257.664 where: short stacking energy: -103.579 Base-Backbone interact. energy: -0.623 local terms energy: -117.723322 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -18.449 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -23.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -320.196993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.196993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.196993 (E_RNA) where: Base-Base interactions energy: -210.370 where: short stacking energy: -101.605 Base-Backbone interact. energy: 0.496 local terms energy: -110.322689 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -12.494 tors. eta vs tors. theta energy: -22.688 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: 153 Temperature: 0.900000 Total energy: -570.374552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374552 (E_RNA) where: Base-Base interactions energy: -394.209 where: short stacking energy: -171.642 Base-Backbone interact. energy: -0.093 local terms energy: -176.072303 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -32.205 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -49.767 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -566.366594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.366594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.366594 (E_RNA) where: Base-Base interactions energy: -402.965 where: short stacking energy: -173.992 Base-Backbone interact. energy: -1.824 local terms energy: -161.577133 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -26.554 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -48.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -571.100379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100379 (E_RNA) where: Base-Base interactions energy: -397.880 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.453 local terms energy: -172.767544 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -31.496 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -26.812 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -562.661059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.661059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661059 (E_RNA) where: Base-Base interactions energy: -395.550 where: short stacking energy: -157.539 Base-Backbone interact. energy: -0.579 local terms energy: -166.531805 where: bonds (distance) C4'-P energy: -36.740 bonds (distance) P-C4' energy: -33.025 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -529.066819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.066819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.066819 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -154.581 Base-Backbone interact. energy: -0.420 local terms energy: -167.391401 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -31.301 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -47.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -520.176722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.176722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.176722 (E_RNA) where: Base-Base interactions energy: -372.516 where: short stacking energy: -157.671 Base-Backbone interact. energy: -1.496 local terms energy: -146.164579 where: bonds (distance) C4'-P energy: -19.560 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -509.858387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.858387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.858387 (E_RNA) where: Base-Base interactions energy: -354.511 where: short stacking energy: -148.987 Base-Backbone interact. energy: -0.523 local terms energy: -154.823879 where: bonds (distance) C4'-P energy: -29.860 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -34.343 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -465.272220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.272220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.272220 (E_RNA) where: Base-Base interactions energy: -337.342 where: short stacking energy: -138.802 Base-Backbone interact. energy: -0.284 local terms energy: -127.645518 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -11.075 tors. eta vs tors. theta energy: -28.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -352.107211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.107211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.107211 (E_RNA) where: Base-Base interactions energy: -231.212 where: short stacking energy: -108.843 Base-Backbone interact. energy: -0.351 local terms energy: -120.544382 where: bonds (distance) C4'-P energy: -13.915 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -27.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -274.460607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.460607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.460607 (E_RNA) where: Base-Base interactions energy: -164.901 where: short stacking energy: -77.172 Base-Backbone interact. energy: 0.531 local terms energy: -110.090367 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -25.188 flat angles C4'-P-C4' energy: -24.154 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -9.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -583.852236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.852236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.852236 (E_RNA) where: Base-Base interactions energy: -413.387 where: short stacking energy: -175.735 Base-Backbone interact. energy: -0.124 local terms energy: -170.341085 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -44.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -563.546957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.546957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.546957 (E_RNA) where: Base-Base interactions energy: -391.633 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.293 local terms energy: -171.621147 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -36.511 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -47.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -561.677433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.677433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.677433 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -167.204 Base-Backbone interact. energy: -0.652 local terms energy: -170.164630 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -36.241 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -51.413 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: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -559.489127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.489127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.489127 (E_RNA) where: Base-Base interactions energy: -403.874 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.533 local terms energy: -155.081927 where: bonds (distance) C4'-P energy: -30.572 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -42.797 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: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -543.801256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.801256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.801256 (E_RNA) where: Base-Base interactions energy: -391.537 where: short stacking energy: -165.346 Base-Backbone interact. energy: -0.437 local terms energy: -151.827466 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -44.557 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: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -501.112171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.112171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.112171 (E_RNA) where: Base-Base interactions energy: -354.368 where: short stacking energy: -150.014 Base-Backbone interact. energy: 0.662 local terms energy: -147.405987 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.618 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: 6 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -500.425996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.425996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.425996 (E_RNA) where: Base-Base interactions energy: -346.151 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.011 local terms energy: -154.264813 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -28.796 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -40.673 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: 8, replica: 4 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -446.263552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.263552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.263552 (E_RNA) where: Base-Base interactions energy: -312.766 where: short stacking energy: -137.790 Base-Backbone interact. energy: -0.585 local terms energy: -132.911922 where: bonds (distance) C4'-P energy: -18.696 bonds (distance) P-C4' energy: -29.467 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -298.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.351633 (E_RNA) where: Base-Base interactions energy: -196.561 where: short stacking energy: -90.212 Base-Backbone interact. energy: -1.469 local terms energy: -100.321279 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -6.586 tors. eta vs tors. theta energy: -15.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -275.395691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.395691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.395691 (E_RNA) where: Base-Base interactions energy: -183.950 where: short stacking energy: -96.237 Base-Backbone interact. energy: 6.853 local terms energy: -98.298594 where: bonds (distance) C4'-P energy: -14.040 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -24.857 flat angles P-C4'-P energy: -13.109 tors. eta vs tors. theta energy: -16.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -565.192179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.192179 (E_RNA) where: Base-Base interactions energy: -398.394 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.235 local terms energy: -166.563159 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -36.286 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -44.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -568.705473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.705473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.705473 (E_RNA) where: Base-Base interactions energy: -401.623 where: short stacking energy: -167.984 Base-Backbone interact. energy: 1.351 local terms energy: -168.432632 where: bonds (distance) C4'-P energy: -32.988 bonds (distance) P-C4' energy: -32.990 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -49.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -559.765652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.765652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.765652 (E_RNA) where: Base-Base interactions energy: -407.843 where: short stacking energy: -184.993 Base-Backbone interact. energy: -0.331 local terms energy: -151.591851 where: bonds (distance) C4'-P energy: -26.379 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -38.255 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -35.265 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -540.249341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.249341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.249341 (E_RNA) where: Base-Base interactions energy: -381.616 where: short stacking energy: -173.817 Base-Backbone interact. energy: -1.073 local terms energy: -157.560045 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -46.038 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: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -535.165420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.165420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.165420 (E_RNA) where: Base-Base interactions energy: -379.731 where: short stacking energy: -166.452 Base-Backbone interact. energy: -1.270 local terms energy: -154.164363 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -44.587 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: 6, replica: 6 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -487.906953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.906953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.906953 (E_RNA) where: Base-Base interactions energy: -347.550 where: short stacking energy: -144.134 Base-Backbone interact. energy: -0.176 local terms energy: -140.180805 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -14.766 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -43.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -465.959278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.959278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.959278 (E_RNA) where: Base-Base interactions energy: -332.823 where: short stacking energy: -120.243 Base-Backbone interact. energy: 1.213 local terms energy: -134.348821 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -29.117 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -38.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -441.501054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.501054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.501054 (E_RNA) where: Base-Base interactions energy: -301.580 where: short stacking energy: -129.219 Base-Backbone interact. energy: -0.232 local terms energy: -139.689550 where: bonds (distance) C4'-P energy: -24.133 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.494 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -307.759931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.759931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.759931 (E_RNA) where: Base-Base interactions energy: -196.397 where: short stacking energy: -80.901 Base-Backbone interact. energy: -0.421 local terms energy: -110.942200 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -28.531 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -13.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -314.052811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.052811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.052811 (E_RNA) where: Base-Base interactions energy: -189.331 where: short stacking energy: -87.599 Base-Backbone interact. energy: -0.831 local terms energy: -123.890391 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -24.614 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -559.702304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.702304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.702304 (E_RNA) where: Base-Base interactions energy: -394.655 where: short stacking energy: -169.809 Base-Backbone interact. energy: -1.248 local terms energy: -163.799419 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -35.724 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -42.535 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: 5 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -574.924523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.924523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.924523 (E_RNA) where: Base-Base interactions energy: -409.554 where: short stacking energy: -170.545 Base-Backbone interact. energy: 0.151 local terms energy: -165.521967 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -560.294370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.294370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.294370 (E_RNA) where: Base-Base interactions energy: -396.316 where: short stacking energy: -163.627 Base-Backbone interact. energy: -1.531 local terms energy: -162.447173 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -45.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -554.667475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.667475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.667475 (E_RNA) where: Base-Base interactions energy: -392.803 where: short stacking energy: -157.773 Base-Backbone interact. energy: -0.406 local terms energy: -161.458239 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -34.096 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -44.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -498.469081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.469081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.469081 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -142.006 Base-Backbone interact. energy: 0.475 local terms energy: -151.728855 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -31.979 flat angles P-C4'-P energy: -24.773 tors. eta vs tors. theta energy: -39.861 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: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -524.300640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.300640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.300640 (E_RNA) where: Base-Base interactions energy: -356.656 where: short stacking energy: -152.770 Base-Backbone interact. energy: -2.381 local terms energy: -165.263142 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -36.180 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -43.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -486.694549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.694549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.694549 (E_RNA) where: Base-Base interactions energy: -345.982 where: short stacking energy: -148.306 Base-Backbone interact. energy: -0.459 local terms energy: -140.253939 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -447.365320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.365320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.365320 (E_RNA) where: Base-Base interactions energy: -305.641 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.726 local terms energy: -140.998327 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -20.112 flat angles C4'-P-C4' energy: -34.874 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -39.834 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: 9, replica: 1 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -285.138241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.138241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.138241 (E_RNA) where: Base-Base interactions energy: -174.112 where: short stacking energy: -76.185 Base-Backbone interact. energy: -0.454 local terms energy: -110.572755 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -13.029 tors. eta vs tors. theta energy: -7.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -297.919751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.919751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.919751 (E_RNA) where: Base-Base interactions energy: -186.488 where: short stacking energy: -82.232 Base-Backbone interact. energy: -0.704 local terms energy: -110.727086 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -19.226 tors. eta vs tors. theta energy: -11.208 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: 1, replica: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -572.873431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.873431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.873431 (E_RNA) where: Base-Base interactions energy: -393.262 where: short stacking energy: -166.850 Base-Backbone interact. energy: -1.033 local terms energy: -178.578855 where: bonds (distance) C4'-P energy: -33.623 bonds (distance) P-C4' energy: -36.793 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -45.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -583.647512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.647512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.647512 (E_RNA) where: Base-Base interactions energy: -413.028 where: short stacking energy: -167.325 Base-Backbone interact. energy: 0.736 local terms energy: -171.355328 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -31.650 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -28.837 tors. eta vs tors. theta energy: -46.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -556.814818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.814818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.814818 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -164.348 Base-Backbone interact. energy: -0.687 local terms energy: -164.104965 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -33.621 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -41.368 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: 8 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -556.516539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.516539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.516539 (E_RNA) where: Base-Base interactions energy: -395.159 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.185 local terms energy: -161.171671 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -45.455 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -497.772236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.772236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.772236 (E_RNA) where: Base-Base interactions energy: -346.719 where: short stacking energy: -150.993 Base-Backbone interact. energy: -1.189 local terms energy: -149.863611 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -31.062 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -43.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -517.449943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.449943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.449943 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -154.918 Base-Backbone interact. energy: -1.134 local terms energy: -148.492533 where: bonds (distance) C4'-P energy: -25.678 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -480.814915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.814915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.814915 (E_RNA) where: Base-Base interactions energy: -331.658 where: short stacking energy: -133.482 Base-Backbone interact. energy: -0.017 local terms energy: -149.139447 where: bonds (distance) C4'-P energy: -29.850 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -15.523 tors. eta vs tors. theta energy: -35.935 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: 4 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -462.963249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.963249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.963249 (E_RNA) where: Base-Base interactions energy: -321.113 where: short stacking energy: -137.601 Base-Backbone interact. energy: -1.202 local terms energy: -140.648442 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -23.209 flat angles C4'-P-C4' energy: -23.562 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -319.492933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.492933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.492933 (E_RNA) where: Base-Base interactions energy: -206.818 where: short stacking energy: -89.299 Base-Backbone interact. energy: -1.053 local terms energy: -111.622334 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -16.318 tors. eta vs tors. theta energy: -20.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -302.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.711158 (E_RNA) where: Base-Base interactions energy: -196.636 where: short stacking energy: -94.429 Base-Backbone interact. energy: -0.254 local terms energy: -105.820889 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.375 flat angles C4'-P-C4' energy: -21.601 flat angles P-C4'-P energy: -16.950 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: 1, replica: 10 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -581.274145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.274145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.274145 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -169.704 Base-Backbone interact. energy: -0.359 local terms energy: -186.065014 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -37.245 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -50.024 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: 158 Temperature: 0.950000 Total energy: -570.864373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.864373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.864373 (E_RNA) where: Base-Base interactions energy: -399.181 where: short stacking energy: -183.859 Base-Backbone interact. energy: -0.634 local terms energy: -171.049489 where: bonds (distance) C4'-P energy: -33.448 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -52.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -560.633954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.633954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.633954 (E_RNA) where: Base-Base interactions energy: -393.764 where: short stacking energy: -176.546 Base-Backbone interact. energy: -1.381 local terms energy: -165.489209 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -44.785 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: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -553.885644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.885644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.885644 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.923 local terms energy: -160.355461 where: bonds (distance) C4'-P energy: -31.859 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -45.203 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: 5, replica: 7 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -548.133201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133201 (E_RNA) where: Base-Base interactions energy: -388.531 where: short stacking energy: -161.723 Base-Backbone interact. energy: -1.404 local terms energy: -158.198233 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -38.271 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -42.231 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: 158 Temperature: 1.150000 Total energy: -482.470747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.470747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.470747 (E_RNA) where: Base-Base interactions energy: -320.966 where: short stacking energy: -150.464 Base-Backbone interact. energy: -0.107 local terms energy: -161.397774 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -46.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -481.086791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.086791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086791 (E_RNA) where: Base-Base interactions energy: -342.135 where: short stacking energy: -153.694 Base-Backbone interact. energy: 1.502 local terms energy: -140.453492 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.963 flat angles C4'-P-C4' energy: -27.161 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -41.709 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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -445.764975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.764975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.764975 (E_RNA) where: Base-Base interactions energy: -312.454 where: short stacking energy: -127.760 Base-Backbone interact. energy: -0.290 local terms energy: -133.021718 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -28.004 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -38.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -301.941897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.941897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.941897 (E_RNA) where: Base-Base interactions energy: -186.126 where: short stacking energy: -87.190 Base-Backbone interact. energy: -1.131 local terms energy: -114.684961 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -28.197 flat angles P-C4'-P energy: -14.185 tors. eta vs tors. theta energy: -15.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -302.034555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.034555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.034555 (E_RNA) where: Base-Base interactions energy: -179.264 where: short stacking energy: -103.179 Base-Backbone interact. energy: 1.424 local terms energy: -124.194823 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -33.000 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -14.116 tors. eta vs tors. theta energy: -18.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -575.424945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.424945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.424945 (E_RNA) where: Base-Base interactions energy: -402.952 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.063 local terms energy: -172.409379 where: bonds (distance) C4'-P energy: -33.894 bonds (distance) P-C4' energy: -32.435 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -47.734 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: 159 Temperature: 0.950000 Total energy: -570.362305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.362305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.362305 (E_RNA) where: Base-Base interactions energy: -405.347 where: short stacking energy: -172.198 Base-Backbone interact. energy: -0.169 local terms energy: -164.846325 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -39.199 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -47.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -565.222917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.222917 (E_RNA) where: Base-Base interactions energy: -403.774 where: short stacking energy: -177.159 Base-Backbone interact. energy: -0.851 local terms energy: -160.597481 where: bonds (distance) C4'-P energy: -35.868 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -40.547 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: 4, replica: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -551.952423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.952423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.952423 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.148 local terms energy: -149.122085 where: bonds (distance) C4'-P energy: -26.937 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -20.507 tors. eta vs tors. theta energy: -45.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -558.317661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.317661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.317661 (E_RNA) where: Base-Base interactions energy: -386.525 where: short stacking energy: -166.538 Base-Backbone interact. energy: -0.886 local terms energy: -170.906821 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -34.041 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -44.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -480.226365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.226365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226365 (E_RNA) where: Base-Base interactions energy: -333.689 where: short stacking energy: -154.327 Base-Backbone interact. energy: -0.236 local terms energy: -146.301109 where: bonds (distance) C4'-P energy: -27.950 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -14.397 tors. eta vs tors. theta energy: -42.125 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: 6 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -460.084435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.084435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.084435 (E_RNA) where: Base-Base interactions energy: -327.888 where: short stacking energy: -143.097 Base-Backbone interact. energy: -1.857 local terms energy: -130.339357 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -22.241 tors. eta vs tors. theta energy: -35.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -436.970197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.970197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.970197 (E_RNA) where: Base-Base interactions energy: -297.427 where: short stacking energy: -125.538 Base-Backbone interact. energy: -0.651 local terms energy: -138.892243 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -32.635 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -334.191456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.191456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.191456 (E_RNA) where: Base-Base interactions energy: -219.469 where: short stacking energy: -103.346 Base-Backbone interact. energy: 0.134 local terms energy: -114.856437 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -22.659 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -18.350 tors. eta vs tors. theta energy: -20.851 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: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -336.246242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.246242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.246242 (E_RNA) where: Base-Base interactions energy: -215.804 where: short stacking energy: -112.902 Base-Backbone interact. energy: -0.543 local terms energy: -119.898644 where: bonds (distance) C4'-P energy: -21.035 bonds (distance) P-C4' energy: -31.679 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -14.751 tors. eta vs tors. theta energy: -22.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -578.137910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.137910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.137910 (E_RNA) where: Base-Base interactions energy: -403.295 where: short stacking energy: -171.196 Base-Backbone interact. energy: -0.380 local terms energy: -174.463143 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -34.186 flat angles P-C4'-P energy: -28.148 tors. eta vs tors. theta energy: -46.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -562.692267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.692267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.692267 (E_RNA) where: Base-Base interactions energy: -397.838 where: short stacking energy: -167.124 Base-Backbone interact. energy: 0.546 local terms energy: -165.399745 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -34.053 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -567.852123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.852123 (E_RNA) where: Base-Base interactions energy: -408.468 where: short stacking energy: -162.062 Base-Backbone interact. energy: -0.822 local terms energy: -158.561445 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -32.855 flat angles C4'-P-C4' energy: -36.144 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -46.381 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: 2 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -538.661413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661413 (E_RNA) where: Base-Base interactions energy: -374.759 where: short stacking energy: -170.284 Base-Backbone interact. energy: -0.182 local terms energy: -163.720521 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -44.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -546.670932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.670932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.670932 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -164.177 Base-Backbone interact. energy: -0.214 local terms energy: -164.060258 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -35.319 flat angles C4'-P-C4' energy: -36.477 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -44.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -472.044877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.044877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.044877 (E_RNA) where: Base-Base interactions energy: -329.875 where: short stacking energy: -151.719 Base-Backbone interact. energy: -0.371 local terms energy: -141.798961 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -451.483924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.483924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.483924 (E_RNA) where: Base-Base interactions energy: -310.222 where: short stacking energy: -124.535 Base-Backbone interact. energy: -0.961 local terms energy: -140.301312 where: bonds (distance) C4'-P energy: -28.003 bonds (distance) P-C4' energy: -26.190 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -30.724 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: 160 Temperature: 1.250000 Total energy: -444.323853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.323853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.323853 (E_RNA) where: Base-Base interactions energy: -322.160 where: short stacking energy: -132.406 Base-Backbone interact. energy: -0.285 local terms energy: -121.879031 where: bonds (distance) C4'-P energy: -18.231 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -18.299 tors. eta vs tors. theta energy: -30.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -373.804488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.804488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.804488 (E_RNA) where: Base-Base interactions energy: -242.539 where: short stacking energy: -98.709 Base-Backbone interact. energy: 0.080 local terms energy: -131.345465 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -24.453 flat angles C4'-P-C4' energy: -30.185 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -24.264 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -225.330187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.330187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.330187 (E_RNA) where: Base-Base interactions energy: -126.427 where: short stacking energy: -68.077 Base-Backbone interact. energy: -0.412 local terms energy: -98.491823 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -11.525 tors. eta vs tors. theta energy: -3.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -573.981081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.981081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.981081 (E_RNA) where: Base-Base interactions energy: -400.497 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.582 local terms energy: -172.901686 where: bonds (distance) C4'-P energy: -35.384 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -25.874 tors. eta vs tors. theta energy: -51.052 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: 7 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -564.862221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.862221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.862221 (E_RNA) where: Base-Base interactions energy: -400.975 where: short stacking energy: -167.936 Base-Backbone interact. energy: 0.238 local terms energy: -164.124549 where: bonds (distance) C4'-P energy: -33.805 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -573.894607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.894607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.894607 (E_RNA) where: Base-Base interactions energy: -413.635 where: short stacking energy: -164.197 Base-Backbone interact. energy: 0.637 local terms energy: -160.896590 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -17.231 tors. eta vs tors. theta energy: -46.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -544.057846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.057846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057846 (E_RNA) where: Base-Base interactions energy: -374.916 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.002 local terms energy: -169.139288 where: bonds (distance) C4'-P energy: -34.767 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -18.854 tors. eta vs tors. theta energy: -47.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -563.184901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.184901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.184901 (E_RNA) where: Base-Base interactions energy: -407.445 where: short stacking energy: -172.349 Base-Backbone interact. energy: -0.192 local terms energy: -155.547854 where: bonds (distance) C4'-P energy: -16.270 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -26.784 tors. eta vs tors. theta energy: -49.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -482.457743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.457743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.457743 (E_RNA) where: Base-Base interactions energy: -339.607 where: short stacking energy: -139.756 Base-Backbone interact. energy: -0.230 local terms energy: -142.620963 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -34.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -474.373514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.373514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.373514 (E_RNA) where: Base-Base interactions energy: -323.488 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.088 local terms energy: -150.797849 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -26.287 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -45.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -414.871889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.871889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.871889 (E_RNA) where: Base-Base interactions energy: -274.627 where: short stacking energy: -128.053 Base-Backbone interact. energy: -0.312 local terms energy: -139.932964 where: bonds (distance) C4'-P energy: -19.222 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -40.180 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: 6 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -414.929731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.929731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.929731 (E_RNA) where: Base-Base interactions energy: -283.853 where: short stacking energy: -119.098 Base-Backbone interact. energy: -0.254 local terms energy: -130.822137 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -28.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -199.324337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.324337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.324337 (E_RNA) where: Base-Base interactions energy: -105.932 where: short stacking energy: -61.277 Base-Backbone interact. energy: -0.791 local terms energy: -92.601665 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -16.230 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -4.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -570.788698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.788698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.788698 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -179.397 Base-Backbone interact. energy: -0.224 local terms energy: -161.305695 where: bonds (distance) C4'-P energy: -22.938 bonds (distance) P-C4' energy: -32.065 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -21.129 tors. eta vs tors. theta energy: -49.949 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: 162 Temperature: 0.950000 Total energy: -563.955053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.955053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.955053 (E_RNA) where: Base-Base interactions energy: -397.979 where: short stacking energy: -167.034 Base-Backbone interact. energy: -0.521 local terms energy: -165.454873 where: bonds (distance) C4'-P energy: -31.271 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -47.463 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: 3, replica: 2 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -561.666720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666720 (E_RNA) where: Base-Base interactions energy: -395.281 where: short stacking energy: -173.407 Base-Backbone interact. energy: -0.604 local terms energy: -165.781525 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -32.517 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -50.888 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: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -551.654549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.654549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.654549 (E_RNA) where: Base-Base interactions energy: -388.978 where: short stacking energy: -156.173 Base-Backbone interact. energy: -0.758 local terms energy: -161.918373 where: bonds (distance) C4'-P energy: -31.490 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -43.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -560.112668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.112668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.112668 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -159.035 Base-Backbone interact. energy: -0.197 local terms energy: -171.510530 where: bonds (distance) C4'-P energy: -29.023 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -36.244 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -483.534796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.534796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.534796 (E_RNA) where: Base-Base interactions energy: -340.821 where: short stacking energy: -148.999 Base-Backbone interact. energy: -0.866 local terms energy: -141.847376 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -28.245 flat angles P-C4'-P energy: -16.987 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -409.211977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.211977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.211977 (E_RNA) where: Base-Base interactions energy: -261.384 where: short stacking energy: -119.294 Base-Backbone interact. energy: -0.583 local terms energy: -147.245613 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -31.722 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: 4 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -462.922661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.922661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.922661 (E_RNA) where: Base-Base interactions energy: -328.272 where: short stacking energy: -146.048 Base-Backbone interact. energy: 0.428 local terms energy: -135.078362 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -30.951 flat angles C4'-P-C4' energy: -18.806 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -39.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -391.861769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.861769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.861769 (E_RNA) where: Base-Base interactions energy: -269.970 where: short stacking energy: -113.335 Base-Backbone interact. energy: -0.587 local terms energy: -121.305013 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -21.494 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: -23.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -149.980243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.980243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.980243 (E_RNA) where: Base-Base interactions energy: -78.085 where: short stacking energy: -47.970 Base-Backbone interact. energy: 0.750 local terms energy: -72.645610 where: bonds (distance) C4'-P energy: -27.836 bonds (distance) P-C4' energy: -21.417 flat angles C4'-P-C4' energy: -17.854 flat angles P-C4'-P energy: -12.229 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: 1, replica: 7 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -576.383576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.383576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.383576 (E_RNA) where: Base-Base interactions energy: -412.122 where: short stacking energy: -163.704 Base-Backbone interact. energy: -0.357 local terms energy: -163.904377 where: bonds (distance) C4'-P energy: -32.231 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -47.676 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: 163 Temperature: 0.950000 Total energy: -563.017466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.017466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.017466 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -169.484 Base-Backbone interact. energy: 0.108 local terms energy: -166.217291 where: bonds (distance) C4'-P energy: -32.050 bonds (distance) P-C4' energy: -35.234 flat angles C4'-P-C4' energy: -33.768 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -559.119494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.119494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.119494 (E_RNA) where: Base-Base interactions energy: -385.790 where: short stacking energy: -169.503 Base-Backbone interact. energy: -0.335 local terms energy: -172.993973 where: bonds (distance) C4'-P energy: -33.750 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -39.577 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -47.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -526.452215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.452215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.452215 (E_RNA) where: Base-Base interactions energy: -379.634 where: short stacking energy: -155.445 Base-Backbone interact. energy: 0.717 local terms energy: -147.534682 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -21.964 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -541.209426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.209426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.209426 (E_RNA) where: Base-Base interactions energy: -385.598 where: short stacking energy: -173.404 Base-Backbone interact. energy: -0.208 local terms energy: -155.403617 where: bonds (distance) C4'-P energy: -22.392 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.404 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -46.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -464.166956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.166956 (E_RNA) where: Base-Base interactions energy: -324.627 where: short stacking energy: -132.585 Base-Backbone interact. energy: -1.651 local terms energy: -137.889227 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -29.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -469.336079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.336079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.336079 (E_RNA) where: Base-Base interactions energy: -330.761 where: short stacking energy: -142.778 Base-Backbone interact. energy: 0.329 local terms energy: -138.904533 where: bonds (distance) C4'-P energy: -19.510 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -17.953 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -464.494573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.494573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.494573 (E_RNA) where: Base-Base interactions energy: -326.828 where: short stacking energy: -147.403 Base-Backbone interact. energy: -0.869 local terms energy: -136.797385 where: bonds (distance) C4'-P energy: -26.976 bonds (distance) P-C4' energy: -30.184 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -18.669 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -361.348377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.348377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.348377 (E_RNA) where: Base-Base interactions energy: -249.906 where: short stacking energy: -108.760 Base-Backbone interact. energy: -0.317 local terms energy: -111.125707 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -19.607 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -13.666 tors. eta vs tors. theta energy: -26.138 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -165.969765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.969765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.969765 (E_RNA) where: Base-Base interactions energy: -87.144 where: short stacking energy: -55.013 Base-Backbone interact. energy: -0.637 local terms energy: -78.188652 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -8.344 tors. eta vs tors. theta energy: 7.244 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: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -575.482836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.482836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.482836 (E_RNA) where: Base-Base interactions energy: -420.713 where: short stacking energy: -176.443 Base-Backbone interact. energy: -0.284 local terms energy: -154.485954 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -33.674 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: -44.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -568.494086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.494086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.494086 (E_RNA) where: Base-Base interactions energy: -388.918 where: short stacking energy: -170.744 Base-Backbone interact. energy: -2.397 local terms energy: -177.179135 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -38.478 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -48.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -559.611370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.611370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.611370 (E_RNA) where: Base-Base interactions energy: -384.033 where: short stacking energy: -175.545 Base-Backbone interact. energy: 0.444 local terms energy: -176.022552 where: bonds (distance) C4'-P energy: -32.152 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -34.001 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -48.247 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: 10 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -541.754275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.754275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.754275 (E_RNA) where: Base-Base interactions energy: -384.739 where: short stacking energy: -156.594 Base-Backbone interact. energy: -0.978 local terms energy: -156.036998 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -25.755 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -44.965 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: 8 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -541.265615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.265615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.265615 (E_RNA) where: Base-Base interactions energy: -383.611 where: short stacking energy: -169.915 Base-Backbone interact. energy: -0.631 local terms energy: -157.023830 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -42.119 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: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -507.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038965 (E_RNA) where: Base-Base interactions energy: -363.263 where: short stacking energy: -150.175 Base-Backbone interact. energy: -1.050 local terms energy: -142.726094 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: -39.812 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: 4 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -453.841557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.841557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.841557 (E_RNA) where: Base-Base interactions energy: -318.065 where: short stacking energy: -131.557 Base-Backbone interact. energy: -0.363 local terms energy: -135.413468 where: bonds (distance) C4'-P energy: -12.556 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -22.342 tors. eta vs tors. theta energy: -34.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -443.493361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.493361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.493361 (E_RNA) where: Base-Base interactions energy: -308.021 where: short stacking energy: -128.731 Base-Backbone interact. energy: 0.231 local terms energy: -135.703129 where: bonds (distance) C4'-P energy: -27.343 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -354.208041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.208041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.208041 (E_RNA) where: Base-Base interactions energy: -231.800 where: short stacking energy: -108.949 Base-Backbone interact. energy: -1.235 local terms energy: -121.173455 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -26.409 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -159.340522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.340522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.340522 (E_RNA) where: Base-Base interactions energy: -69.843 where: short stacking energy: -63.166 Base-Backbone interact. energy: -0.207 local terms energy: -89.290881 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -26.024 flat angles P-C4'-P energy: -4.086 tors. eta vs tors. theta energy: -5.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -592.204810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.204810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.204810 (E_RNA) where: Base-Base interactions energy: -431.998 where: short stacking energy: -164.827 Base-Backbone interact. energy: -0.543 local terms energy: -159.664175 where: bonds (distance) C4'-P energy: -31.452 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -30.929 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -46.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -571.343184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.343184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.343184 (E_RNA) where: Base-Base interactions energy: -396.882 where: short stacking energy: -176.700 Base-Backbone interact. energy: -0.085 local terms energy: -174.375869 where: bonds (distance) C4'-P energy: -24.870 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -37.713 flat angles P-C4'-P energy: -26.397 tors. eta vs tors. theta energy: -51.657 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: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -560.694073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.694073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.694073 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -177.278 Base-Backbone interact. energy: 0.028 local terms energy: -166.686529 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -538.695727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.695727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.695727 (E_RNA) where: Base-Base interactions energy: -382.930 where: short stacking energy: -158.389 Base-Backbone interact. energy: 0.562 local terms energy: -156.326935 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -47.239 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: 5, replica: 8 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -535.363840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.363840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.363840 (E_RNA) where: Base-Base interactions energy: -388.132 where: short stacking energy: -165.993 Base-Backbone interact. energy: -0.262 local terms energy: -146.969992 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -518.637864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.637864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.637864 (E_RNA) where: Base-Base interactions energy: -369.665 where: short stacking energy: -159.092 Base-Backbone interact. energy: -0.421 local terms energy: -148.551119 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -39.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -458.274167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.274167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.274167 (E_RNA) where: Base-Base interactions energy: -310.610 where: short stacking energy: -137.763 Base-Backbone interact. energy: -1.382 local terms energy: -146.282295 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -31.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -442.977718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977718 (E_RNA) where: Base-Base interactions energy: -309.933 where: short stacking energy: -132.326 Base-Backbone interact. energy: -0.320 local terms energy: -132.724685 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -25.575 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -32.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -337.990188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.990188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.990188 (E_RNA) where: Base-Base interactions energy: -224.682 where: short stacking energy: -90.104 Base-Backbone interact. energy: 0.038 local terms energy: -113.345564 where: bonds (distance) C4'-P energy: -19.165 bonds (distance) P-C4' energy: -24.309 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -13.802 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -195.040472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.040472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.040472 (E_RNA) where: Base-Base interactions energy: -94.835 where: short stacking energy: -49.274 Base-Backbone interact. energy: 0.530 local terms energy: -100.735200 where: bonds (distance) C4'-P energy: -29.487 bonds (distance) P-C4' energy: -33.153 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -0.490 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: 7 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -581.906919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.906919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.906919 (E_RNA) where: Base-Base interactions energy: -411.467 where: short stacking energy: -159.752 Base-Backbone interact. energy: -0.182 local terms energy: -170.257532 where: bonds (distance) C4'-P energy: -27.524 bonds (distance) P-C4' energy: -36.347 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -564.009394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.009394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009394 (E_RNA) where: Base-Base interactions energy: -390.590 where: short stacking energy: -172.525 Base-Backbone interact. energy: -0.010 local terms energy: -173.409262 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -49.652 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: 166 Temperature: 1.000000 Total energy: -552.955281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.955281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.955281 (E_RNA) where: Base-Base interactions energy: -383.900 where: short stacking energy: -164.944 Base-Backbone interact. energy: -0.355 local terms energy: -168.699920 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -48.198 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: 5 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -543.759624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.759624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.759624 (E_RNA) where: Base-Base interactions energy: -383.374 where: short stacking energy: -170.414 Base-Backbone interact. energy: -0.049 local terms energy: -160.337249 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -31.835 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.838 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: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -524.583727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.583727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.583727 (E_RNA) where: Base-Base interactions energy: -364.018 where: short stacking energy: -151.964 Base-Backbone interact. energy: 0.365 local terms energy: -160.930786 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -33.686 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -41.630 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: 166 Temperature: 1.150000 Total energy: -522.016813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.016813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.016813 (E_RNA) where: Base-Base interactions energy: -370.726 where: short stacking energy: -157.126 Base-Backbone interact. energy: -1.277 local terms energy: -150.013906 where: bonds (distance) C4'-P energy: -24.550 bonds (distance) P-C4' energy: -32.514 flat angles C4'-P-C4' energy: -31.018 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -43.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -460.893385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.893385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.893385 (E_RNA) where: Base-Base interactions energy: -330.202 where: short stacking energy: -148.840 Base-Backbone interact. energy: -0.747 local terms energy: -129.944159 where: bonds (distance) C4'-P energy: -22.496 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -8.000 tors. eta vs tors. theta energy: -39.330 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: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -435.595509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.595509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.595509 (E_RNA) where: Base-Base interactions energy: -312.773 where: short stacking energy: -132.831 Base-Backbone interact. energy: -0.702 local terms energy: -122.120482 where: bonds (distance) C4'-P energy: -31.724 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -17.954 flat angles P-C4'-P energy: -9.956 tors. eta vs tors. theta energy: -34.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -368.492276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.492276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.492276 (E_RNA) where: Base-Base interactions energy: -240.948 where: short stacking energy: -94.923 Base-Backbone interact. energy: -0.349 local terms energy: -127.194427 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -24.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -212.289879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.289879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.289879 (E_RNA) where: Base-Base interactions energy: -122.655 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.330 local terms energy: -89.305281 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -25.995 flat angles P-C4'-P energy: -6.696 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: 1, replica: 7 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -574.119534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.119534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.119534 (E_RNA) where: Base-Base interactions energy: -407.814 where: short stacking energy: -153.702 Base-Backbone interact. energy: -0.535 local terms energy: -165.770431 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -37.251 flat angles C4'-P-C4' energy: -34.996 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -47.142 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: 167 Temperature: 0.950000 Total energy: -560.229600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.229600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.229600 (E_RNA) where: Base-Base interactions energy: -390.406 where: short stacking energy: -163.086 Base-Backbone interact. energy: 0.125 local terms energy: -169.948941 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -37.939 flat angles P-C4'-P energy: -23.333 tors. eta vs tors. theta energy: -48.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -559.282719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.282719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.282719 (E_RNA) where: Base-Base interactions energy: -397.065 where: short stacking energy: -180.645 Base-Backbone interact. energy: -0.017 local terms energy: -162.200656 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -37.848 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -549.977922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.977922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.977922 (E_RNA) where: Base-Base interactions energy: -377.765 where: short stacking energy: -164.832 Base-Backbone interact. energy: -0.016 local terms energy: -172.196441 where: bonds (distance) C4'-P energy: -32.327 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -34.274 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -45.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -521.781356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.781356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.781356 (E_RNA) where: Base-Base interactions energy: -355.379 where: short stacking energy: -154.122 Base-Backbone interact. energy: -0.171 local terms energy: -166.231199 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -34.564 flat angles P-C4'-P energy: -22.976 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -528.990568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.990568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990568 (E_RNA) where: Base-Base interactions energy: -370.568 where: short stacking energy: -162.404 Base-Backbone interact. energy: -0.105 local terms energy: -158.318211 where: bonds (distance) C4'-P energy: -27.043 bonds (distance) P-C4' energy: -28.728 flat angles C4'-P-C4' energy: -35.839 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -44.442 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: 9 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -476.223748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.223748 (E_RNA) where: Base-Base interactions energy: -331.857 where: short stacking energy: -136.735 Base-Backbone interact. energy: -1.181 local terms energy: -143.185606 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -35.512 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: 8, replica: 6 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -387.765006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.765006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.765006 (E_RNA) where: Base-Base interactions energy: -261.053 where: short stacking energy: -116.413 Base-Backbone interact. energy: -0.371 local terms energy: -126.340673 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -12.667 tors. eta vs tors. theta energy: -26.468 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: 167 Temperature: 1.300000 Total energy: -409.814062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.814062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.814062 (E_RNA) where: Base-Base interactions energy: -288.605 where: short stacking energy: -118.625 Base-Backbone interact. energy: -0.709 local terms energy: -120.500072 where: bonds (distance) C4'-P energy: -23.667 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -156.409204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.409204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.409204 (E_RNA) where: Base-Base interactions energy: -73.020 where: short stacking energy: -53.706 Base-Backbone interact. energy: -1.499 local terms energy: -81.890130 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: 4.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -563.620071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.620071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.620071 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.774 local terms energy: -173.569655 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -44.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -556.964842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.964842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.964842 (E_RNA) where: Base-Base interactions energy: -387.317 where: short stacking energy: -158.689 Base-Backbone interact. energy: -0.607 local terms energy: -169.041532 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -31.883 flat angles C4'-P-C4' energy: -37.610 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -49.546 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: 5 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -563.755408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.755408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.755408 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -170.788 Base-Backbone interact. energy: -0.259 local terms energy: -166.751202 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -36.017 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -45.573 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: 4, replica: 2 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -554.488749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.488749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.488749 (E_RNA) where: Base-Base interactions energy: -392.189 where: short stacking energy: -173.638 Base-Backbone interact. energy: -0.050 local terms energy: -162.249862 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -35.337 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -46.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -549.564995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.564995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.564995 (E_RNA) where: Base-Base interactions energy: -385.223 where: short stacking energy: -156.401 Base-Backbone interact. energy: -0.924 local terms energy: -163.418078 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -37.012 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -47.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -511.462209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.462209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.462209 (E_RNA) where: Base-Base interactions energy: -365.098 where: short stacking energy: -162.440 Base-Backbone interact. energy: 2.935 local terms energy: -149.299734 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -38.288 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -11.453 tors. eta vs tors. theta energy: -43.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -468.114394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.114394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.114394 (E_RNA) where: Base-Base interactions energy: -330.826 where: short stacking energy: -148.539 Base-Backbone interact. energy: 1.641 local terms energy: -138.929622 where: bonds (distance) C4'-P energy: -18.015 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -36.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -385.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.107921 (E_RNA) where: Base-Base interactions energy: -262.719 where: short stacking energy: -108.683 Base-Backbone interact. energy: -1.006 local terms energy: -121.383258 where: bonds (distance) C4'-P energy: -18.006 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -28.936 flat angles P-C4'-P energy: -20.057 tors. eta vs tors. theta energy: -26.725 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: 9, replica: 4 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -429.535390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.535390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.535390 (E_RNA) where: Base-Base interactions energy: -300.234 where: short stacking energy: -135.449 Base-Backbone interact. energy: 0.535 local terms energy: -129.836421 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -149.358574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.358574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.358574 (E_RNA) where: Base-Base interactions energy: -53.899 where: short stacking energy: -53.899 Base-Backbone interact. energy: 0.470 local terms energy: -95.929333 where: bonds (distance) C4'-P energy: -13.059 bonds (distance) P-C4' energy: -32.872 flat angles C4'-P-C4' energy: -30.095 flat angles P-C4'-P energy: -17.418 tors. eta vs tors. theta energy: -2.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -555.419761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.419761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.419761 (E_RNA) where: Base-Base interactions energy: -376.731 where: short stacking energy: -166.139 Base-Backbone interact. energy: -1.437 local terms energy: -177.251574 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -36.631 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -47.782 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: 5 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -562.687511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.687511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.687511 (E_RNA) where: Base-Base interactions energy: -390.648 where: short stacking energy: -175.334 Base-Backbone interact. energy: -1.164 local terms energy: -170.875927 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -33.683 flat angles P-C4'-P energy: -25.123 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -560.976516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.976516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.976516 (E_RNA) where: Base-Base interactions energy: -396.052 where: short stacking energy: -165.352 Base-Backbone interact. energy: -0.020 local terms energy: -164.904879 where: bonds (distance) C4'-P energy: -30.373 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -45.152 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: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -559.126861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.126861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.126861 (E_RNA) where: Base-Base interactions energy: -408.873 where: short stacking energy: -174.940 Base-Backbone interact. energy: -0.808 local terms energy: -149.446354 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -21.472 tors. eta vs tors. theta energy: -43.286 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: 5, replica: 2 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -544.192294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.192294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.192294 (E_RNA) where: Base-Base interactions energy: -387.342 where: short stacking energy: -163.312 Base-Backbone interact. energy: -0.621 local terms energy: -156.228709 where: bonds (distance) C4'-P energy: -32.814 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -28.900 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -46.536 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: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -487.904514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.904514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.904514 (E_RNA) where: Base-Base interactions energy: -329.278 where: short stacking energy: -149.547 Base-Backbone interact. energy: -0.137 local terms energy: -158.489232 where: bonds (distance) C4'-P energy: -33.640 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -35.438 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -39.979 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: 3 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -531.548929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.548929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.548929 (E_RNA) where: Base-Base interactions energy: -365.966 where: short stacking energy: -154.258 Base-Backbone interact. energy: 0.006 local terms energy: -165.589142 where: bonds (distance) C4'-P energy: -34.199 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.377 tors. eta vs tors. theta energy: -49.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -450.773444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.773444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.773444 (E_RNA) where: Base-Base interactions energy: -295.068 where: short stacking energy: -131.097 Base-Backbone interact. energy: 0.562 local terms energy: -156.266656 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -41.397 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: 9, replica: 6 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -395.865089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.865089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.865089 (E_RNA) where: Base-Base interactions energy: -270.152 where: short stacking energy: -114.736 Base-Backbone interact. energy: -0.514 local terms energy: -125.198905 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -24.884 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -27.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -156.842987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.842987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.842987 (E_RNA) where: Base-Base interactions energy: -69.585 where: short stacking energy: -44.612 Base-Backbone interact. energy: 1.400 local terms energy: -88.657642 where: bonds (distance) C4'-P energy: -22.414 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -1.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -575.536290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.536290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.536290 (E_RNA) where: Base-Base interactions energy: -399.925 where: short stacking energy: -176.494 Base-Backbone interact. energy: -1.666 local terms energy: -173.945315 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -38.148 flat angles C4'-P-C4' energy: -36.581 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -559.420467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.420467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.420467 (E_RNA) where: Base-Base interactions energy: -393.617 where: short stacking energy: -159.691 Base-Backbone interact. energy: -0.140 local terms energy: -165.662628 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.287 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: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -550.205144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.205144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.205144 (E_RNA) where: Base-Base interactions energy: -383.325 where: short stacking energy: -157.791 Base-Backbone interact. energy: -0.922 local terms energy: -165.958024 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -34.369 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -554.982209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.982209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.982209 (E_RNA) where: Base-Base interactions energy: -384.714 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.709 local terms energy: -169.559416 where: bonds (distance) C4'-P energy: -25.404 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -36.595 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -51.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -553.093661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.093661 (E_RNA) where: Base-Base interactions energy: -387.640 where: short stacking energy: -162.703 Base-Backbone interact. energy: -0.798 local terms energy: -164.656107 where: bonds (distance) C4'-P energy: -25.511 bonds (distance) P-C4' energy: -34.021 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -45.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -477.026329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.026329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.026329 (E_RNA) where: Base-Base interactions energy: -340.385 where: short stacking energy: -144.272 Base-Backbone interact. energy: -0.976 local terms energy: -135.665699 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -34.703 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: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -518.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.678156 (E_RNA) where: Base-Base interactions energy: -374.753 where: short stacking energy: -169.577 Base-Backbone interact. energy: -0.536 local terms energy: -143.388975 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -16.474 tors. eta vs tors. theta energy: -41.965 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: 4 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -444.643817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.643817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.643817 (E_RNA) where: Base-Base interactions energy: -290.571 where: short stacking energy: -129.421 Base-Backbone interact. energy: -0.834 local terms energy: -153.239198 where: bonds (distance) C4'-P energy: -37.087 bonds (distance) P-C4' energy: -34.456 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -33.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -392.573414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.573414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.573414 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -118.819 Base-Backbone interact. energy: 2.469 local terms energy: -131.815415 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -30.224 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -29.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -215.827272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.827272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.827272 (E_RNA) where: Base-Base interactions energy: -107.925 where: short stacking energy: -62.627 Base-Backbone interact. energy: 0.468 local terms energy: -108.370931 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -22.370 flat angles P-C4'-P energy: -16.519 tors. eta vs tors. theta energy: -8.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -584.129153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.129153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.129153 (E_RNA) where: Base-Base interactions energy: -413.608 where: short stacking energy: -174.663 Base-Backbone interact. energy: -0.287 local terms energy: -170.233962 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -38.008 flat angles P-C4'-P energy: -25.102 tors. eta vs tors. theta energy: -48.042 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: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -567.357993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.357993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.357993 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -156.336 Base-Backbone interact. energy: -0.118 local terms energy: -174.613136 where: bonds (distance) C4'-P energy: -32.293 bonds (distance) P-C4' energy: -37.547 flat angles C4'-P-C4' energy: -38.022 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.368 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -541.859126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.859126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.859126 (E_RNA) where: Base-Base interactions energy: -383.043 where: short stacking energy: -166.432 Base-Backbone interact. energy: 1.678 local terms energy: -160.494402 where: bonds (distance) C4'-P energy: -21.821 bonds (distance) P-C4' energy: -34.463 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -46.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -539.732273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.732273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.732273 (E_RNA) where: Base-Base interactions energy: -383.089 where: short stacking energy: -167.513 Base-Backbone interact. energy: -0.465 local terms energy: -156.177429 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -24.855 flat angles C4'-P-C4' energy: -36.356 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -46.163 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -538.347313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.347313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.347313 (E_RNA) where: Base-Base interactions energy: -386.480 where: short stacking energy: -164.910 Base-Backbone interact. energy: -2.374 local terms energy: -149.493098 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -22.985 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -46.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -546.510398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.510398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.510398 (E_RNA) where: Base-Base interactions energy: -379.037 where: short stacking energy: -169.868 Base-Backbone interact. energy: -1.484 local terms energy: -165.989408 where: bonds (distance) C4'-P energy: -27.094 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -46.550 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: 171 Temperature: 1.200000 Total energy: -456.800425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.800425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.800425 (E_RNA) where: Base-Base interactions energy: -326.000 where: short stacking energy: -136.284 Base-Backbone interact. energy: -0.274 local terms energy: -130.526471 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -35.502 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: 8, replica: 4 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -468.358959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.358959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.358959 (E_RNA) where: Base-Base interactions energy: -325.426 where: short stacking energy: -144.564 Base-Backbone interact. energy: -0.637 local terms energy: -142.295798 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -17.598 tors. eta vs tors. theta energy: -36.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -330.089088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.089088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.089088 (E_RNA) where: Base-Base interactions energy: -230.161 where: short stacking energy: -85.166 Base-Backbone interact. energy: -0.778 local terms energy: -99.149705 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -16.685 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -183.965441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.965441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.965441 (E_RNA) where: Base-Base interactions energy: -95.475 where: short stacking energy: -56.119 Base-Backbone interact. energy: 0.279 local terms energy: -88.769312 where: bonds (distance) C4'-P energy: -15.248 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -23.648 flat angles P-C4'-P energy: -17.333 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: 5 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -596.623064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.623064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.623064 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -178.474 Base-Backbone interact. energy: -0.319 local terms energy: -171.705649 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -34.746 flat angles C4'-P-C4' energy: -30.921 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -52.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -559.831276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.831276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.831276 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -159.672 Base-Backbone interact. energy: -0.635 local terms energy: -156.928985 where: bonds (distance) C4'-P energy: -29.408 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -43.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -555.768099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.768099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.768099 (E_RNA) where: Base-Base interactions energy: -382.396 where: short stacking energy: -168.912 Base-Backbone interact. energy: -0.946 local terms energy: -172.425350 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -37.103 flat angles P-C4'-P energy: -28.994 tors. eta vs tors. theta energy: -47.414 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: 172 Temperature: 1.050000 Total energy: -554.052286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.052286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.052286 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -167.889 Base-Backbone interact. energy: -0.280 local terms energy: -159.497627 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -21.054 tors. eta vs tors. theta energy: -46.443 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: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -542.267205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.267205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.267205 (E_RNA) where: Base-Base interactions energy: -382.762 where: short stacking energy: -172.067 Base-Backbone interact. energy: -1.849 local terms energy: -157.656957 where: bonds (distance) C4'-P energy: -23.808 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -48.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -522.535971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.535971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.535971 (E_RNA) where: Base-Base interactions energy: -365.655 where: short stacking energy: -154.141 Base-Backbone interact. energy: -0.740 local terms energy: -156.140936 where: bonds (distance) C4'-P energy: -32.264 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -43.960 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: 4 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -472.687585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.687585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.687585 (E_RNA) where: Base-Base interactions energy: -321.856 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.261 local terms energy: -150.569978 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.752 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -436.311766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.311766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.311766 (E_RNA) where: Base-Base interactions energy: -317.510 where: short stacking energy: -136.366 Base-Backbone interact. energy: -0.338 local terms energy: -118.463760 where: bonds (distance) C4'-P energy: -27.280 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -29.035 flat angles P-C4'-P energy: -10.281 tors. eta vs tors. theta energy: -31.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -360.905752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.905752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.905752 (E_RNA) where: Base-Base interactions energy: -248.504 where: short stacking energy: -100.605 Base-Backbone interact. energy: -0.256 local terms energy: -112.145394 where: bonds (distance) C4'-P energy: -28.204 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -24.319 flat angles P-C4'-P energy: -14.015 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: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -180.403706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.403706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.403706 (E_RNA) where: Base-Base interactions energy: -100.744 where: short stacking energy: -61.941 Base-Backbone interact. energy: 0.617 local terms energy: -80.276641 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -15.445 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -0.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -593.747822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747822 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -177.249 Base-Backbone interact. energy: -1.186 local terms energy: -174.700754 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -37.849 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -52.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -565.048455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.048455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.048455 (E_RNA) where: Base-Base interactions energy: -398.455 where: short stacking energy: -174.456 Base-Backbone interact. energy: 1.632 local terms energy: -168.225850 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -30.666 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.948 tors. eta vs tors. theta energy: -47.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -566.738955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.738955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738955 (E_RNA) where: Base-Base interactions energy: -393.820 where: short stacking energy: -176.656 Base-Backbone interact. energy: -0.081 local terms energy: -172.838221 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -30.124 flat angles C4'-P-C4' energy: -34.926 flat angles P-C4'-P energy: -24.706 tors. eta vs tors. theta energy: -50.018 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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -555.803752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.803752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.803752 (E_RNA) where: Base-Base interactions energy: -384.899 where: short stacking energy: -177.443 Base-Backbone interact. energy: -0.184 local terms energy: -170.721127 where: bonds (distance) C4'-P energy: -22.411 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -39.636 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -524.749595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.749595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749595 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -156.953 Base-Backbone interact. energy: -0.317 local terms energy: -144.595738 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -33.211 flat angles P-C4'-P energy: -18.028 tors. eta vs tors. theta energy: -40.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -539.809823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.809823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.809823 (E_RNA) where: Base-Base interactions energy: -370.942 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.841 local terms energy: -168.027310 where: bonds (distance) C4'-P energy: -32.922 bonds (distance) P-C4' energy: -31.432 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -44.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -460.870583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.870583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.870583 (E_RNA) where: Base-Base interactions energy: -320.224 where: short stacking energy: -130.541 Base-Backbone interact. energy: -1.080 local terms energy: -139.566247 where: bonds (distance) C4'-P energy: -21.417 bonds (distance) P-C4' energy: -29.396 flat angles C4'-P-C4' energy: -34.150 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -35.735 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: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -449.499975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.499975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.499975 (E_RNA) where: Base-Base interactions energy: -313.810 where: short stacking energy: -122.560 Base-Backbone interact. energy: -0.195 local terms energy: -135.494703 where: bonds (distance) C4'-P energy: -30.924 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -11.068 tors. eta vs tors. theta energy: -31.029 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: 6 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -377.602317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.602317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.602317 (E_RNA) where: Base-Base interactions energy: -260.354 where: short stacking energy: -113.897 Base-Backbone interact. energy: 5.555 local terms energy: -122.803355 where: bonds (distance) C4'-P energy: -14.606 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -27.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -147.544126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.544126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.544126 (E_RNA) where: Base-Base interactions energy: -56.847 where: short stacking energy: -55.219 Base-Backbone interact. energy: -0.197 local terms energy: -90.500110 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -12.824 tors. eta vs tors. theta energy: 1.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -601.701732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.701732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.701732 (E_RNA) where: Base-Base interactions energy: -418.785 where: short stacking energy: -180.275 Base-Backbone interact. energy: -1.735 local terms energy: -181.181536 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -35.163 flat angles C4'-P-C4' energy: -39.163 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.921 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: 2, replica: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -574.517403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.517403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.517403 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -173.658 Base-Backbone interact. energy: 0.005 local terms energy: -171.206642 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -34.440 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -42.479 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: 2 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -566.205336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.205336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.205336 (E_RNA) where: Base-Base interactions energy: -396.284 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.608 local terms energy: -169.313141 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -36.420 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -51.133 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: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -546.290283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.290283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290283 (E_RNA) where: Base-Base interactions energy: -384.381 where: short stacking energy: -165.679 Base-Backbone interact. energy: -0.151 local terms energy: -161.757848 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -44.332 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: 174 Temperature: 1.100000 Total energy: -548.568809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.568809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.568809 (E_RNA) where: Base-Base interactions energy: -384.575 where: short stacking energy: -170.731 Base-Backbone interact. energy: -0.012 local terms energy: -163.982406 where: bonds (distance) C4'-P energy: -25.816 bonds (distance) P-C4' energy: -34.133 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -45.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -502.836545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.836545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.836545 (E_RNA) where: Base-Base interactions energy: -353.176 where: short stacking energy: -140.779 Base-Backbone interact. energy: -1.121 local terms energy: -148.539303 where: bonds (distance) C4'-P energy: -22.175 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -441.452243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.452243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.452243 (E_RNA) where: Base-Base interactions energy: -305.348 where: short stacking energy: -123.329 Base-Backbone interact. energy: -0.476 local terms energy: -135.628238 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -34.555 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -13.185 tors. eta vs tors. theta energy: -31.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -434.465825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.465825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.465825 (E_RNA) where: Base-Base interactions energy: -297.334 where: short stacking energy: -136.182 Base-Backbone interact. energy: 0.182 local terms energy: -137.313986 where: bonds (distance) C4'-P energy: -24.340 bonds (distance) P-C4' energy: -23.199 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -39.210 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: 6 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -400.351179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.351179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.351179 (E_RNA) where: Base-Base interactions energy: -297.471 where: short stacking energy: -128.159 Base-Backbone interact. energy: -0.728 local terms energy: -102.152003 where: bonds (distance) C4'-P energy: -20.618 bonds (distance) P-C4' energy: -15.273 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -9.931 tors. eta vs tors. theta energy: -31.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -182.416349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.416349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.416349 (E_RNA) where: Base-Base interactions energy: -85.012 where: short stacking energy: -58.421 Base-Backbone interact. energy: -0.491 local terms energy: -96.913852 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -25.638 flat angles P-C4'-P energy: -7.091 tors. eta vs tors. theta energy: -9.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -590.195522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.195522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.195522 (E_RNA) where: Base-Base interactions energy: -412.186 where: short stacking energy: -181.506 Base-Backbone interact. energy: -0.702 local terms energy: -177.307259 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -36.445 flat angles C4'-P-C4' energy: -36.067 flat angles P-C4'-P energy: -26.892 tors. eta vs tors. theta energy: -50.587 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: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -574.578264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.578264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.578264 (E_RNA) where: Base-Base interactions energy: -411.990 where: short stacking energy: -189.268 Base-Backbone interact. energy: -0.015 local terms energy: -162.573185 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -53.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -563.556547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.556547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.556547 (E_RNA) where: Base-Base interactions energy: -400.275 where: short stacking energy: -174.382 Base-Backbone interact. energy: -0.802 local terms energy: -162.480243 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -29.653 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -47.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -541.150631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.150631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150631 (E_RNA) where: Base-Base interactions energy: -380.283 where: short stacking energy: -168.843 Base-Backbone interact. energy: 1.320 local terms energy: -162.187575 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -43.059 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -516.898025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.898025 (E_RNA) where: Base-Base interactions energy: -356.600 where: short stacking energy: -152.873 Base-Backbone interact. energy: -0.303 local terms energy: -159.995251 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -34.428 flat angles C4'-P-C4' energy: -36.619 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -506.622576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.622576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.622576 (E_RNA) where: Base-Base interactions energy: -348.098 where: short stacking energy: -150.152 Base-Backbone interact. energy: 0.780 local terms energy: -159.304652 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -44.036 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: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -441.689904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.689904 (E_RNA) where: Base-Base interactions energy: -304.155 where: short stacking energy: -120.678 Base-Backbone interact. energy: -0.261 local terms energy: -137.274057 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -15.815 tors. eta vs tors. theta energy: -35.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -448.448112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.448112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.448112 (E_RNA) where: Base-Base interactions energy: -308.264 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.529 local terms energy: -139.654948 where: bonds (distance) C4'-P energy: -27.311 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -13.010 tors. eta vs tors. theta energy: -32.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -451.110122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.110122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.110122 (E_RNA) where: Base-Base interactions energy: -309.945 where: short stacking energy: -139.337 Base-Backbone interact. energy: 0.353 local terms energy: -141.517543 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -37.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -137.263220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.263220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.263220 (E_RNA) where: Base-Base interactions energy: -49.537 where: short stacking energy: -35.645 Base-Backbone interact. energy: 1.702 local terms energy: -89.428353 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -23.061 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: 2.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -583.808643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.808643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.808643 (E_RNA) where: Base-Base interactions energy: -412.050 where: short stacking energy: -189.245 Base-Backbone interact. energy: -1.789 local terms energy: -169.969804 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -560.840660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.840660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.840660 (E_RNA) where: Base-Base interactions energy: -396.147 where: short stacking energy: -175.289 Base-Backbone interact. energy: -0.388 local terms energy: -164.305026 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -20.542 tors. eta vs tors. theta energy: -47.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -554.691516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.691516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.691516 (E_RNA) where: Base-Base interactions energy: -395.319 where: short stacking energy: -182.363 Base-Backbone interact. energy: 0.776 local terms energy: -160.148522 where: bonds (distance) C4'-P energy: -28.396 bonds (distance) P-C4' energy: -28.322 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -20.527 tors. eta vs tors. theta energy: -50.321 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: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -538.710033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.710033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.710033 (E_RNA) where: Base-Base interactions energy: -386.821 where: short stacking energy: -153.508 Base-Backbone interact. energy: -1.256 local terms energy: -150.633005 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -38.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -513.231024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.231024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.231024 (E_RNA) where: Base-Base interactions energy: -351.705 where: short stacking energy: -158.672 Base-Backbone interact. energy: -0.813 local terms energy: -160.712675 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -46.019 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: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -515.811451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.811451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.811451 (E_RNA) where: Base-Base interactions energy: -363.641 where: short stacking energy: -149.248 Base-Backbone interact. energy: -0.632 local terms energy: -151.538584 where: bonds (distance) C4'-P energy: -30.613 bonds (distance) P-C4' energy: -30.964 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -43.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -452.530515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.530515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.530515 (E_RNA) where: Base-Base interactions energy: -318.898 where: short stacking energy: -136.346 Base-Backbone interact. energy: 0.805 local terms energy: -134.437859 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -16.448 tors. eta vs tors. theta energy: -34.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -454.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.919978 (E_RNA) where: Base-Base interactions energy: -322.418 where: short stacking energy: -144.645 Base-Backbone interact. energy: -0.405 local terms energy: -132.096998 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -24.888 flat angles C4'-P-C4' energy: -32.749 flat angles P-C4'-P energy: -20.347 tors. eta vs tors. theta energy: -35.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -398.500171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.500171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.500171 (E_RNA) where: Base-Base interactions energy: -273.258 where: short stacking energy: -108.983 Base-Backbone interact. energy: 0.447 local terms energy: -125.689595 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -18.359 tors. eta vs tors. theta energy: -27.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -195.670448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.670448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.670448 (E_RNA) where: Base-Base interactions energy: -89.892 where: short stacking energy: -65.790 Base-Backbone interact. energy: -0.759 local terms energy: -105.019237 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -23.049 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -7.194 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: 5 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -582.310033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.310033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.310033 (E_RNA) where: Base-Base interactions energy: -407.860 where: short stacking energy: -176.141 Base-Backbone interact. energy: -0.365 local terms energy: -174.085599 where: bonds (distance) C4'-P energy: -33.304 bonds (distance) P-C4' energy: -29.050 flat angles C4'-P-C4' energy: -36.969 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -47.221 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: 2, replica: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -565.772470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.772470 (E_RNA) where: Base-Base interactions energy: -385.445 where: short stacking energy: -166.958 Base-Backbone interact. energy: -0.983 local terms energy: -179.344325 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -32.200 flat angles C4'-P-C4' energy: -35.458 flat angles P-C4'-P energy: -28.083 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -563.610751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.610751 (E_RNA) where: Base-Base interactions energy: -395.418 where: short stacking energy: -182.256 Base-Backbone interact. energy: -0.105 local terms energy: -168.087801 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -26.266 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -564.228130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.228130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228130 (E_RNA) where: Base-Base interactions energy: -412.898 where: short stacking energy: -167.175 Base-Backbone interact. energy: -0.551 local terms energy: -150.778741 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -26.411 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -506.028388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.028388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.028388 (E_RNA) where: Base-Base interactions energy: -356.474 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.101 local terms energy: -149.452791 where: bonds (distance) C4'-P energy: -23.916 bonds (distance) P-C4' energy: -33.436 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -21.700 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -450.009105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.009105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.009105 (E_RNA) where: Base-Base interactions energy: -313.074 where: short stacking energy: -139.136 Base-Backbone interact. energy: -0.227 local terms energy: -136.708312 where: bonds (distance) C4'-P energy: -15.549 bonds (distance) P-C4' energy: -33.680 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -37.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -483.290507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.290507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.290507 (E_RNA) where: Base-Base interactions energy: -332.486 where: short stacking energy: -147.811 Base-Backbone interact. energy: -0.224 local terms energy: -150.579937 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -458.693616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.693616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.693616 (E_RNA) where: Base-Base interactions energy: -321.752 where: short stacking energy: -139.584 Base-Backbone interact. energy: -1.037 local terms energy: -135.905074 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -20.070 flat angles C4'-P-C4' energy: -34.602 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -40.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -405.535157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.535157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.535157 (E_RNA) where: Base-Base interactions energy: -295.363 where: short stacking energy: -116.377 Base-Backbone interact. energy: -1.019 local terms energy: -109.154027 where: bonds (distance) C4'-P energy: -19.089 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -23.029 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: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -200.557270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.557270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.557270 (E_RNA) where: Base-Base interactions energy: -107.166 where: short stacking energy: -56.867 Base-Backbone interact. energy: -0.543 local terms energy: -92.847553 where: bonds (distance) C4'-P energy: -27.216 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -2.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -574.386857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.386857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.386857 (E_RNA) where: Base-Base interactions energy: -407.239 where: short stacking energy: -184.210 Base-Backbone interact. energy: -0.151 local terms energy: -166.996379 where: bonds (distance) C4'-P energy: -24.736 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -46.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -569.044156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.044156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044156 (E_RNA) where: Base-Base interactions energy: -392.165 where: short stacking energy: -172.967 Base-Backbone interact. energy: -0.548 local terms energy: -176.331265 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -570.454794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.454794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.454794 (E_RNA) where: Base-Base interactions energy: -393.074 where: short stacking energy: -178.788 Base-Backbone interact. energy: -0.086 local terms energy: -177.294873 where: bonds (distance) C4'-P energy: -32.665 bonds (distance) P-C4' energy: -31.461 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -50.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -532.447003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.447003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.447003 (E_RNA) where: Base-Base interactions energy: -379.156 where: short stacking energy: -159.200 Base-Backbone interact. energy: 0.687 local terms energy: -153.978241 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -34.983 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -44.221 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: 5, replica: 3 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -521.379107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.379107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.379107 (E_RNA) where: Base-Base interactions energy: -363.846 where: short stacking energy: -153.806 Base-Backbone interact. energy: 1.930 local terms energy: -159.463012 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -33.512 flat angles P-C4'-P energy: -26.797 tors. eta vs tors. theta energy: -38.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -478.287438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.287438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.287438 (E_RNA) where: Base-Base interactions energy: -327.362 where: short stacking energy: -140.913 Base-Backbone interact. energy: -0.736 local terms energy: -150.188916 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.781 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -32.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -489.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.539913 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -147.234 Base-Backbone interact. energy: 0.181 local terms energy: -159.840499 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -33.224 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -47.529 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: 10 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -413.051687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.051687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.051687 (E_RNA) where: Base-Base interactions energy: -287.024 where: short stacking energy: -116.620 Base-Backbone interact. energy: -0.573 local terms energy: -125.454664 where: bonds (distance) C4'-P energy: -15.767 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -28.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -402.763203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.763203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.763203 (E_RNA) where: Base-Base interactions energy: -277.246 where: short stacking energy: -117.827 Base-Backbone interact. energy: 0.037 local terms energy: -125.553843 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -26.239 flat angles P-C4'-P energy: -18.351 tors. eta vs tors. theta energy: -29.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -197.093638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.093638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.093638 (E_RNA) where: Base-Base interactions energy: -109.561 where: short stacking energy: -57.159 Base-Backbone interact. energy: -1.467 local terms energy: -86.065033 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -20.236 flat angles P-C4'-P energy: -4.168 tors. eta vs tors. theta energy: -5.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -563.652351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.652351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.652351 (E_RNA) where: Base-Base interactions energy: -383.643 where: short stacking energy: -168.132 Base-Backbone interact. energy: -0.070 local terms energy: -179.939043 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -34.683 flat angles C4'-P-C4' energy: -37.194 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -50.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -574.605551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.605551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.605551 (E_RNA) where: Base-Base interactions energy: -397.414 where: short stacking energy: -180.972 Base-Backbone interact. energy: -0.742 local terms energy: -176.449619 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -53.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -562.126787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.126787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.126787 (E_RNA) where: Base-Base interactions energy: -394.738 where: short stacking energy: -172.387 Base-Backbone interact. energy: -0.458 local terms energy: -166.930967 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -36.572 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -51.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -540.345069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345069 (E_RNA) where: Base-Base interactions energy: -374.535 where: short stacking energy: -164.269 Base-Backbone interact. energy: -0.145 local terms energy: -165.665725 where: bonds (distance) C4'-P energy: -31.060 bonds (distance) P-C4' energy: -27.150 flat angles C4'-P-C4' energy: -37.953 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -535.031974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.031974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.031974 (E_RNA) where: Base-Base interactions energy: -381.472 where: short stacking energy: -153.793 Base-Backbone interact. energy: -0.632 local terms energy: -152.927388 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -47.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -469.952676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.952676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.952676 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -147.799 Base-Backbone interact. energy: -0.393 local terms energy: -142.379565 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -34.055 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -38.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -452.158379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.158379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.158379 (E_RNA) where: Base-Base interactions energy: -320.207 where: short stacking energy: -140.091 Base-Backbone interact. energy: 1.068 local terms energy: -133.019799 where: bonds (distance) C4'-P energy: -23.889 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.897 tors. eta vs tors. theta energy: -31.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -458.631355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.631355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.631355 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.024 local terms energy: -131.404011 where: bonds (distance) C4'-P energy: -20.874 bonds (distance) P-C4' energy: -19.867 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -17.402 tors. eta vs tors. theta energy: -42.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -396.161830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.161830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.161830 (E_RNA) where: Base-Base interactions energy: -280.201 where: short stacking energy: -108.837 Base-Backbone interact. energy: -0.663 local terms energy: -115.298053 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -31.987 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -8.778 tors. eta vs tors. theta energy: -20.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -252.748029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.748029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.748029 (E_RNA) where: Base-Base interactions energy: -153.498 where: short stacking energy: -71.661 Base-Backbone interact. energy: -0.384 local terms energy: -98.866878 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -10.082 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: 2 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -575.722712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.722712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.722712 (E_RNA) where: Base-Base interactions energy: -402.892 where: short stacking energy: -171.162 Base-Backbone interact. energy: -1.133 local terms energy: -171.697600 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -33.094 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -48.947 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: 180 Temperature: 0.950000 Total energy: -554.621221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.621221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.621221 (E_RNA) where: Base-Base interactions energy: -399.427 where: short stacking energy: -166.903 Base-Backbone interact. energy: -0.126 local terms energy: -155.068080 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -43.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -564.857335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.857335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.857335 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -175.302 Base-Backbone interact. energy: -0.003 local terms energy: -165.444090 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -37.693 flat angles P-C4'-P energy: -24.079 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -547.301404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.301404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.301404 (E_RNA) where: Base-Base interactions energy: -377.999 where: short stacking energy: -165.384 Base-Backbone interact. energy: 0.087 local terms energy: -169.389648 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -28.026 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -532.832941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.832941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.832941 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -148.820 Base-Backbone interact. energy: -0.194 local terms energy: -156.564750 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -41.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -477.085291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.085291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.085291 (E_RNA) where: Base-Base interactions energy: -331.680 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.592 local terms energy: -144.813523 where: bonds (distance) C4'-P energy: -19.397 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -47.306 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: 180 Temperature: 1.200000 Total energy: -441.527707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.527707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.527707 (E_RNA) where: Base-Base interactions energy: -310.152 where: short stacking energy: -120.164 Base-Backbone interact. energy: -0.365 local terms energy: -131.010527 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -28.613 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -30.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -423.330626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.330626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.330626 (E_RNA) where: Base-Base interactions energy: -295.697 where: short stacking energy: -126.946 Base-Backbone interact. energy: -0.403 local terms energy: -127.230326 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -30.185 flat angles C4'-P-C4' energy: -22.072 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -29.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -409.216577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.216577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.216577 (E_RNA) where: Base-Base interactions energy: -287.064 where: short stacking energy: -126.879 Base-Backbone interact. energy: -0.521 local terms energy: -121.631370 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -18.318 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -275.232963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.232963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.232963 (E_RNA) where: Base-Base interactions energy: -180.550 where: short stacking energy: -80.056 Base-Backbone interact. energy: 2.188 local terms energy: -96.870945 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -21.067 flat angles C4'-P-C4' energy: -19.334 flat angles P-C4'-P energy: -21.568 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: 1, replica: 2 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -574.794014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.794014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.794014 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -174.871 Base-Backbone interact. energy: -1.989 local terms energy: -177.258140 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -32.875 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -569.847253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.847253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.847253 (E_RNA) where: Base-Base interactions energy: -393.447 where: short stacking energy: -181.978 Base-Backbone interact. energy: -0.225 local terms energy: -176.174388 where: bonds (distance) C4'-P energy: -27.455 bonds (distance) P-C4' energy: -36.042 flat angles C4'-P-C4' energy: -34.765 flat angles P-C4'-P energy: -28.389 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -561.068454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.068454 (E_RNA) where: Base-Base interactions energy: -390.451 where: short stacking energy: -176.082 Base-Backbone interact. energy: -0.025 local terms energy: -170.592326 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -29.529 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -51.015 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -540.202558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.202558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.202558 (E_RNA) where: Base-Base interactions energy: -380.058 where: short stacking energy: -172.235 Base-Backbone interact. energy: -1.258 local terms energy: -158.886404 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -36.128 flat angles P-C4'-P energy: -23.744 tors. eta vs tors. theta energy: -43.198 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: 5, replica: 7 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -536.798306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.798306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.798306 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -153.360 Base-Backbone interact. energy: -0.659 local terms energy: -159.503062 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -21.536 tors. eta vs tors. theta energy: -43.400 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: 9 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -469.732101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.732101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.732101 (E_RNA) where: Base-Base interactions energy: -327.655 where: short stacking energy: -138.038 Base-Backbone interact. energy: -0.013 local terms energy: -142.064298 where: bonds (distance) C4'-P energy: -31.378 bonds (distance) P-C4' energy: -21.488 flat angles C4'-P-C4' energy: -28.852 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -41.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -458.414554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.414554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.414554 (E_RNA) where: Base-Base interactions energy: -323.518 where: short stacking energy: -136.654 Base-Backbone interact. energy: -0.986 local terms energy: -133.910288 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -38.760 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: 8, replica: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -418.307202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.307202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.307202 (E_RNA) where: Base-Base interactions energy: -294.476 where: short stacking energy: -129.666 Base-Backbone interact. energy: -1.141 local terms energy: -122.689979 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -16.049 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -36.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -411.353887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.353887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.353887 (E_RNA) where: Base-Base interactions energy: -275.924 where: short stacking energy: -120.395 Base-Backbone interact. energy: -1.059 local terms energy: -134.370859 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -30.759 flat angles C4'-P-C4' energy: -21.439 flat angles P-C4'-P energy: -21.588 tors. eta vs tors. theta energy: -29.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -156.624870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.624870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.624870 (E_RNA) where: Base-Base interactions energy: -59.490 where: short stacking energy: -50.592 Base-Backbone interact. energy: -0.605 local terms energy: -96.530143 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -22.264 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -2.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -575.586994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.586994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.586994 (E_RNA) where: Base-Base interactions energy: -405.360 where: short stacking energy: -178.675 Base-Backbone interact. energy: -1.502 local terms energy: -168.724986 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -47.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -582.208940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.208940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.208940 (E_RNA) where: Base-Base interactions energy: -405.275 where: short stacking energy: -184.843 Base-Backbone interact. energy: -0.247 local terms energy: -176.686845 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -53.814 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: 3 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -550.547221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.547221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.547221 (E_RNA) where: Base-Base interactions energy: -389.981 where: short stacking energy: -174.107 Base-Backbone interact. energy: -0.692 local terms energy: -159.874184 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -27.203 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -48.900 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: 5 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -564.844942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.844942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.844942 (E_RNA) where: Base-Base interactions energy: -391.490 where: short stacking energy: -175.201 Base-Backbone interact. energy: -0.524 local terms energy: -172.830144 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -39.200 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -51.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -491.481495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.481495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.481495 (E_RNA) where: Base-Base interactions energy: -334.689 where: short stacking energy: -141.672 Base-Backbone interact. energy: -0.063 local terms energy: -156.729425 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -516.358078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.358078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.358078 (E_RNA) where: Base-Base interactions energy: -371.448 where: short stacking energy: -148.977 Base-Backbone interact. energy: -0.346 local terms energy: -144.564044 where: bonds (distance) C4'-P energy: -31.531 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -21.570 tors. eta vs tors. theta energy: -42.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -460.034694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.034694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.034694 (E_RNA) where: Base-Base interactions energy: -323.012 where: short stacking energy: -130.168 Base-Backbone interact. energy: 0.492 local terms energy: -137.514450 where: bonds (distance) C4'-P energy: -25.346 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -30.042 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: 6 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -437.713637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.713637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.713637 (E_RNA) where: Base-Base interactions energy: -298.350 where: short stacking energy: -138.170 Base-Backbone interact. energy: -0.631 local terms energy: -138.732945 where: bonds (distance) C4'-P energy: -30.575 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -20.131 tors. eta vs tors. theta energy: -30.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -400.354551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.354551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.354551 (E_RNA) where: Base-Base interactions energy: -289.640 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.475 local terms energy: -110.239697 where: bonds (distance) C4'-P energy: -24.216 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -12.438 tors. eta vs tors. theta energy: -28.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -179.511523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.511523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.511523 (E_RNA) where: Base-Base interactions energy: -68.539 where: short stacking energy: -57.175 Base-Backbone interact. energy: 1.358 local terms energy: -112.330757 where: bonds (distance) C4'-P energy: -31.232 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -23.863 flat angles P-C4'-P energy: -16.459 tors. eta vs tors. theta energy: -11.353 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: 8 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -574.202624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.202624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.202624 (E_RNA) where: Base-Base interactions energy: -396.489 where: short stacking energy: -182.405 Base-Backbone interact. energy: -0.035 local terms energy: -177.679217 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -35.771 flat angles P-C4'-P energy: -27.721 tors. eta vs tors. theta energy: -52.949 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: 183 Temperature: 0.950000 Total energy: -568.956409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.956409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.956409 (E_RNA) where: Base-Base interactions energy: -396.291 where: short stacking energy: -170.634 Base-Backbone interact. energy: -0.099 local terms energy: -172.566439 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -52.353 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: 3, replica: 3 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -575.485498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.485498 (E_RNA) where: Base-Base interactions energy: -388.509 where: short stacking energy: -172.046 Base-Backbone interact. energy: -0.002 local terms energy: -186.973614 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -35.632 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -54.388 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: 5 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -551.095822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.095822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.095822 (E_RNA) where: Base-Base interactions energy: -380.251 where: short stacking energy: -174.292 Base-Backbone interact. energy: -1.641 local terms energy: -169.203927 where: bonds (distance) C4'-P energy: -30.258 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -50.097 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: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -481.203260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.203260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.203260 (E_RNA) where: Base-Base interactions energy: -340.952 where: short stacking energy: -151.510 Base-Backbone interact. energy: -0.505 local terms energy: -139.746543 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -32.474 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: 183 Temperature: 1.150000 Total energy: -490.042877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.042877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.042877 (E_RNA) where: Base-Base interactions energy: -332.953 where: short stacking energy: -148.794 Base-Backbone interact. energy: -0.223 local terms energy: -156.866622 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -30.165 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -44.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -509.237015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.237015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.237015 (E_RNA) where: Base-Base interactions energy: -367.030 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.891 local terms energy: -141.315941 where: bonds (distance) C4'-P energy: -21.310 bonds (distance) P-C4' energy: -21.580 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -429.087601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.087601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.087601 (E_RNA) where: Base-Base interactions energy: -299.894 where: short stacking energy: -125.948 Base-Backbone interact. energy: 1.286 local terms energy: -130.480001 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -25.079 flat angles C4'-P-C4' energy: -31.513 flat angles P-C4'-P energy: -13.720 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -437.842570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.842570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.842570 (E_RNA) where: Base-Base interactions energy: -304.898 where: short stacking energy: -134.869 Base-Backbone interact. energy: -0.404 local terms energy: -132.540253 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -28.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -145.797993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.797993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.797993 (E_RNA) where: Base-Base interactions energy: -61.320 where: short stacking energy: -54.401 Base-Backbone interact. energy: -0.636 local terms energy: -83.841235 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -18.557 flat angles P-C4'-P energy: -14.473 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: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -585.299048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.299048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.299048 (E_RNA) where: Base-Base interactions energy: -399.987 where: short stacking energy: -176.051 Base-Backbone interact. energy: -1.804 local terms energy: -183.507958 where: bonds (distance) C4'-P energy: -27.273 bonds (distance) P-C4' energy: -37.201 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -32.088 tors. eta vs tors. theta energy: -48.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -567.523013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523013 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -179.946 Base-Backbone interact. energy: 0.828 local terms energy: -171.780271 where: bonds (distance) C4'-P energy: -32.180 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -35.403 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -47.318 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: 3 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -551.726510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.726510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.726510 (E_RNA) where: Base-Base interactions energy: -384.968 where: short stacking energy: -159.916 Base-Backbone interact. energy: -1.973 local terms energy: -164.785373 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -25.146 tors. eta vs tors. theta energy: -44.481 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: 5 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -547.543830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.543830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.543830 (E_RNA) where: Base-Base interactions energy: -394.126 where: short stacking energy: -167.017 Base-Backbone interact. energy: -0.252 local terms energy: -153.166125 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -45.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -462.907730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.907730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.907730 (E_RNA) where: Base-Base interactions energy: -320.394 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.516 local terms energy: -141.998357 where: bonds (distance) C4'-P energy: -28.334 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -18.475 tors. eta vs tors. theta energy: -36.774 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: 184 Temperature: 1.150000 Total energy: -461.963203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.963203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.963203 (E_RNA) where: Base-Base interactions energy: -319.887 where: short stacking energy: -134.442 Base-Backbone interact. energy: 1.520 local terms energy: -143.595999 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -10.353 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -524.839758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.839758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.839758 (E_RNA) where: Base-Base interactions energy: -370.312 where: short stacking energy: -159.143 Base-Backbone interact. energy: -0.082 local terms energy: -154.446352 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -33.453 flat angles C4'-P-C4' energy: -35.566 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -40.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -431.596327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.596327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.596327 (E_RNA) where: Base-Base interactions energy: -305.366 where: short stacking energy: -124.829 Base-Backbone interact. energy: -0.354 local terms energy: -125.876400 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -21.224 flat angles C4'-P-C4' energy: -22.498 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -401.210107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.210107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.210107 (E_RNA) where: Base-Base interactions energy: -276.590 where: short stacking energy: -108.340 Base-Backbone interact. energy: 0.008 local terms energy: -124.628163 where: bonds (distance) C4'-P energy: -24.553 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -27.184 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -25.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -161.708071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.708071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.708071 (E_RNA) where: Base-Base interactions energy: -71.305 where: short stacking energy: -59.534 Base-Backbone interact. energy: -0.526 local terms energy: -89.877918 where: bonds (distance) C4'-P energy: -19.283 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -20.354 flat angles P-C4'-P energy: -16.540 tors. eta vs tors. theta energy: -7.182 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -587.347447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.347447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.347447 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -192.283 Base-Backbone interact. energy: -1.795 local terms energy: -174.724160 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -34.343 flat angles C4'-P-C4' energy: -36.618 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -53.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -578.356792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.356792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.356792 (E_RNA) where: Base-Base interactions energy: -409.166 where: short stacking energy: -174.293 Base-Backbone interact. energy: -0.617 local terms energy: -168.573937 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -30.730 flat angles C4'-P-C4' energy: -35.559 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -45.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -570.360237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.360237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.360237 (E_RNA) where: Base-Base interactions energy: -402.326 where: short stacking energy: -165.893 Base-Backbone interact. energy: -1.805 local terms energy: -166.229553 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -28.287 tors. eta vs tors. theta energy: -45.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -547.381667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.381667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.381667 (E_RNA) where: Base-Base interactions energy: -384.633 where: short stacking energy: -170.020 Base-Backbone interact. energy: -0.297 local terms energy: -162.451275 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -25.099 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -26.751 tors. eta vs tors. theta energy: -44.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -483.578327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.578327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.578327 (E_RNA) where: Base-Base interactions energy: -332.580 where: short stacking energy: -143.435 Base-Backbone interact. energy: -0.600 local terms energy: -150.398898 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -43.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -528.317507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.317507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.317507 (E_RNA) where: Base-Base interactions energy: -370.363 where: short stacking energy: -147.494 Base-Backbone interact. energy: -1.202 local terms energy: -156.753217 where: bonds (distance) C4'-P energy: -26.518 bonds (distance) P-C4' energy: -33.633 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -40.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -451.193897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.193897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.193897 (E_RNA) where: Base-Base interactions energy: -321.561 where: short stacking energy: -133.568 Base-Backbone interact. energy: -0.185 local terms energy: -129.447767 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -25.632 flat angles P-C4'-P energy: -11.553 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -475.195008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.195008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.195008 (E_RNA) where: Base-Base interactions energy: -335.347 where: short stacking energy: -140.050 Base-Backbone interact. energy: -0.570 local terms energy: -139.277856 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -35.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -455.857325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.857325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.857325 (E_RNA) where: Base-Base interactions energy: -319.917 where: short stacking energy: -133.656 Base-Backbone interact. energy: 0.031 local terms energy: -135.970838 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -30.941 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -37.200 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: 1 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -150.317751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.317751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.317751 (E_RNA) where: Base-Base interactions energy: -63.943 where: short stacking energy: -50.197 Base-Backbone interact. energy: -0.235 local terms energy: -86.140170 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -18.289 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: 0.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -596.162816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.162816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.162816 (E_RNA) where: Base-Base interactions energy: -420.576 where: short stacking energy: -181.918 Base-Backbone interact. energy: -0.207 local terms energy: -175.379842 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -35.321 flat angles C4'-P-C4' energy: -36.819 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -575.426316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.426316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.426316 (E_RNA) where: Base-Base interactions energy: -405.024 where: short stacking energy: -170.191 Base-Backbone interact. energy: -0.959 local terms energy: -169.443495 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -50.509 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: 3, replica: 3 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -577.205817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.205817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.205817 (E_RNA) where: Base-Base interactions energy: -408.503 where: short stacking energy: -171.440 Base-Backbone interact. energy: -0.302 local terms energy: -168.400566 where: bonds (distance) C4'-P energy: -29.392 bonds (distance) P-C4' energy: -34.353 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -48.779 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: 5 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -540.506949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.506949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.506949 (E_RNA) where: Base-Base interactions energy: -383.846 where: short stacking energy: -156.931 Base-Backbone interact. energy: 0.531 local terms energy: -157.192165 where: bonds (distance) C4'-P energy: -24.415 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -43.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -528.275932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.275932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.275932 (E_RNA) where: Base-Base interactions energy: -371.288 where: short stacking energy: -154.454 Base-Backbone interact. energy: 0.206 local terms energy: -157.194090 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -28.775 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -496.196353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.196353 (E_RNA) where: Base-Base interactions energy: -348.646 where: short stacking energy: -153.288 Base-Backbone interact. energy: -1.265 local terms energy: -146.285553 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -457.931483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.931483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.931483 (E_RNA) where: Base-Base interactions energy: -319.183 where: short stacking energy: -136.844 Base-Backbone interact. energy: -0.675 local terms energy: -138.073375 where: bonds (distance) C4'-P energy: -20.369 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -407.876916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.876916 (E_RNA) where: Base-Base interactions energy: -287.832 where: short stacking energy: -118.947 Base-Backbone interact. energy: -0.119 local terms energy: -119.926410 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -24.088 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -33.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -481.934029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.934029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.934029 (E_RNA) where: Base-Base interactions energy: -340.673 where: short stacking energy: -140.737 Base-Backbone interact. energy: -0.818 local terms energy: -140.443736 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -19.230 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -185.335816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.335816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.335816 (E_RNA) where: Base-Base interactions energy: -83.668 where: short stacking energy: -66.333 Base-Backbone interact. energy: 3.023 local terms energy: -104.691333 where: bonds (distance) C4'-P energy: -31.626 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -18.032 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -10.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -599.264435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.264435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.264435 (E_RNA) where: Base-Base interactions energy: -414.153 where: short stacking energy: -171.944 Base-Backbone interact. energy: -1.722 local terms energy: -183.388838 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -53.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -585.312482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.312482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.312482 (E_RNA) where: Base-Base interactions energy: -399.033 where: short stacking energy: -175.566 Base-Backbone interact. energy: 2.296 local terms energy: -188.575388 where: bonds (distance) C4'-P energy: -36.118 bonds (distance) P-C4' energy: -36.962 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -47.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -571.249005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.249005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249005 (E_RNA) where: Base-Base interactions energy: -406.995 where: short stacking energy: -176.078 Base-Backbone interact. energy: -2.337 local terms energy: -161.917515 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -530.130860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.130860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130860 (E_RNA) where: Base-Base interactions energy: -367.812 where: short stacking energy: -156.346 Base-Backbone interact. energy: -0.920 local terms energy: -161.398279 where: bonds (distance) C4'-P energy: -31.596 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -43.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -543.533072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.533072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.533072 (E_RNA) where: Base-Base interactions energy: -370.530 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.271 local terms energy: -172.732049 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -33.404 flat angles C4'-P-C4' energy: -34.373 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -46.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -449.682210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.682210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.682210 (E_RNA) where: Base-Base interactions energy: -312.707 where: short stacking energy: -121.149 Base-Backbone interact. energy: 2.561 local terms energy: -139.535640 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -30.142 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -29.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -469.206287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.206287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.206287 (E_RNA) where: Base-Base interactions energy: -323.208 where: short stacking energy: -136.030 Base-Backbone interact. energy: -2.220 local terms energy: -143.778583 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.640 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -435.262186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.262186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.262186 (E_RNA) where: Base-Base interactions energy: -323.004 where: short stacking energy: -123.275 Base-Backbone interact. energy: 1.659 local terms energy: -113.917234 where: bonds (distance) C4'-P energy: -12.264 bonds (distance) P-C4' energy: -27.218 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -27.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -367.432113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.432113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.432113 (E_RNA) where: Base-Base interactions energy: -254.442 where: short stacking energy: -115.766 Base-Backbone interact. energy: -0.282 local terms energy: -112.707921 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -25.030 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -26.200 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: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -161.668362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.668362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.668362 (E_RNA) where: Base-Base interactions energy: -62.350 where: short stacking energy: -49.338 Base-Backbone interact. energy: -0.995 local terms energy: -98.323427 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -29.789 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -3.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -597.510514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.510514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.510514 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -183.438 Base-Backbone interact. energy: -1.128 local terms energy: -176.505677 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -36.108 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -55.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -582.149111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.149111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149111 (E_RNA) where: Base-Base interactions energy: -406.864 where: short stacking energy: -181.818 Base-Backbone interact. energy: -0.642 local terms energy: -174.642965 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -51.305 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: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -546.852161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.852161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.852161 (E_RNA) where: Base-Base interactions energy: -382.362 where: short stacking energy: -155.160 Base-Backbone interact. energy: -0.587 local terms energy: -163.903024 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -34.870 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -42.845 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: 3 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -552.056292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.056292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.056292 (E_RNA) where: Base-Base interactions energy: -385.992 where: short stacking energy: -163.904 Base-Backbone interact. energy: -0.407 local terms energy: -165.657342 where: bonds (distance) C4'-P energy: -28.733 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -39.822 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -48.529 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: 188 Temperature: 1.100000 Total energy: -529.903052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.903052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.903052 (E_RNA) where: Base-Base interactions energy: -379.270 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.304 local terms energy: -150.328755 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -455.347884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.347884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.347884 (E_RNA) where: Base-Base interactions energy: -317.701 where: short stacking energy: -130.410 Base-Backbone interact. energy: -1.190 local terms energy: -136.457230 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -20.151 flat angles C4'-P-C4' energy: -31.938 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -32.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -479.930960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.930960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.930960 (E_RNA) where: Base-Base interactions energy: -339.849 where: short stacking energy: -147.295 Base-Backbone interact. energy: -0.655 local terms energy: -139.426375 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -36.776 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -40.663 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: 6 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -424.402614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.402614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.402614 (E_RNA) where: Base-Base interactions energy: -301.860 where: short stacking energy: -117.566 Base-Backbone interact. energy: -0.746 local terms energy: -121.796228 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -25.023 flat angles C4'-P-C4' energy: -22.020 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -29.291 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: 4 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -401.309082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.309082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.309082 (E_RNA) where: Base-Base interactions energy: -274.271 where: short stacking energy: -109.131 Base-Backbone interact. energy: -0.146 local terms energy: -126.892321 where: bonds (distance) C4'-P energy: -27.015 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -35.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -150.996666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.996666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.996666 (E_RNA) where: Base-Base interactions energy: -57.359 where: short stacking energy: -37.802 Base-Backbone interact. energy: -0.254 local terms energy: -93.383909 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -33.655 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -9.489 tors. eta vs tors. theta energy: 5.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -586.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.026727 (E_RNA) where: Base-Base interactions energy: -411.073 where: short stacking energy: -178.268 Base-Backbone interact. energy: -1.780 local terms energy: -173.173735 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -34.653 flat angles C4'-P-C4' energy: -38.332 flat angles P-C4'-P energy: -20.085 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -579.265837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.265837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.265837 (E_RNA) where: Base-Base interactions energy: -406.119 where: short stacking energy: -172.786 Base-Backbone interact. energy: -0.027 local terms energy: -173.120203 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -34.277 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: -54.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -545.895359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.895359 (E_RNA) where: Base-Base interactions energy: -396.571 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.436 local terms energy: -148.888368 where: bonds (distance) C4'-P energy: -34.286 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -42.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -561.067252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.067252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.067252 (E_RNA) where: Base-Base interactions energy: -390.127 where: short stacking energy: -167.807 Base-Backbone interact. energy: -0.102 local terms energy: -170.837844 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -39.978 flat angles P-C4'-P energy: -26.384 tors. eta vs tors. theta energy: -47.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -538.936995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.936995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.936995 (E_RNA) where: Base-Base interactions energy: -381.690 where: short stacking energy: -167.763 Base-Backbone interact. energy: -0.829 local terms energy: -156.417826 where: bonds (distance) C4'-P energy: -27.402 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -42.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -491.213500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.213500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.213500 (E_RNA) where: Base-Base interactions energy: -343.706 where: short stacking energy: -150.890 Base-Backbone interact. energy: -0.065 local terms energy: -147.442240 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -42.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -462.051871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.051871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.051871 (E_RNA) where: Base-Base interactions energy: -323.029 where: short stacking energy: -144.304 Base-Backbone interact. energy: -0.990 local terms energy: -138.033766 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -36.794 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: 6 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -410.643364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.643364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.643364 (E_RNA) where: Base-Base interactions energy: -282.214 where: short stacking energy: -116.263 Base-Backbone interact. energy: 0.076 local terms energy: -128.505306 where: bonds (distance) C4'-P energy: -32.688 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -25.664 flat angles P-C4'-P energy: -11.100 tors. eta vs tors. theta energy: -31.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -410.548703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.548703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.548703 (E_RNA) where: Base-Base interactions energy: -270.651 where: short stacking energy: -115.090 Base-Backbone interact. energy: -0.724 local terms energy: -139.174010 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -31.491 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: 10, replica: 1 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -154.790652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.790652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.790652 (E_RNA) where: Base-Base interactions energy: -53.661 where: short stacking energy: -51.812 Base-Backbone interact. energy: 0.395 local terms energy: -101.524356 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -24.210 flat angles P-C4'-P energy: -12.721 tors. eta vs tors. theta energy: -10.183 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: 8 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -605.516457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.516457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.516457 (E_RNA) where: Base-Base interactions energy: -428.359 where: short stacking energy: -183.795 Base-Backbone interact. energy: -0.415 local terms energy: -176.742381 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -586.275395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.275395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.275395 (E_RNA) where: Base-Base interactions energy: -423.091 where: short stacking energy: -178.689 Base-Backbone interact. energy: 0.022 local terms energy: -163.206824 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -33.090 flat angles C4'-P-C4' energy: -35.261 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -558.217768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.217768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.217768 (E_RNA) where: Base-Base interactions energy: -394.121 where: short stacking energy: -172.485 Base-Backbone interact. energy: -0.948 local terms energy: -163.149046 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -27.938 flat angles C4'-P-C4' energy: -35.151 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -550.518006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.518006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.518006 (E_RNA) where: Base-Base interactions energy: -388.697 where: short stacking energy: -161.748 Base-Backbone interact. energy: -1.515 local terms energy: -160.305196 where: bonds (distance) C4'-P energy: -27.818 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -529.997304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.997304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.997304 (E_RNA) where: Base-Base interactions energy: -381.744 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.017 local terms energy: -148.236119 where: bonds (distance) C4'-P energy: -28.197 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -41.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -484.285297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.285297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.285297 (E_RNA) where: Base-Base interactions energy: -331.271 where: short stacking energy: -136.317 Base-Backbone interact. energy: -0.379 local terms energy: -152.635918 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -455.194324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.194324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.194324 (E_RNA) where: Base-Base interactions energy: -320.929 where: short stacking energy: -131.991 Base-Backbone interact. energy: -0.621 local terms energy: -133.643731 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -25.234 flat angles C4'-P-C4' energy: -23.771 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -424.616806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.616806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.616806 (E_RNA) where: Base-Base interactions energy: -306.351 where: short stacking energy: -132.672 Base-Backbone interact. energy: -0.080 local terms energy: -118.185161 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -21.491 flat angles C4'-P-C4' energy: -32.101 flat angles P-C4'-P energy: -10.277 tors. eta vs tors. theta energy: -29.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -433.896278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.896278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.896278 (E_RNA) where: Base-Base interactions energy: -300.698 where: short stacking energy: -131.218 Base-Backbone interact. energy: -0.175 local terms energy: -133.022973 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -25.729 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -14.748 tors. eta vs tors. theta energy: -35.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -160.639791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.639791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.639791 (E_RNA) where: Base-Base interactions energy: -70.173 where: short stacking energy: -46.391 Base-Backbone interact. energy: -0.232 local terms energy: -90.234111 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -16.978 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: 0.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -601.750243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750243 (E_RNA) where: Base-Base interactions energy: -421.135 where: short stacking energy: -181.986 Base-Backbone interact. energy: -0.654 local terms energy: -179.961141 where: bonds (distance) C4'-P energy: -32.451 bonds (distance) P-C4' energy: -33.051 flat angles C4'-P-C4' energy: -35.943 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -52.053 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: 2 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -573.438821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.438821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438821 (E_RNA) where: Base-Base interactions energy: -400.716 where: short stacking energy: -186.810 Base-Backbone interact. energy: -0.494 local terms energy: -172.228614 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -32.417 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -25.520 tors. eta vs tors. theta energy: -53.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -559.667866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.667866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.667866 (E_RNA) where: Base-Base interactions energy: -390.923 where: short stacking energy: -176.589 Base-Backbone interact. energy: -0.044 local terms energy: -168.700515 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -36.927 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -47.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -550.515223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.515223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.515223 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -166.942 Base-Backbone interact. energy: -1.472 local terms energy: -152.346915 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -44.387 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: 3 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -526.116065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.116065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.116065 (E_RNA) where: Base-Base interactions energy: -367.695 where: short stacking energy: -153.633 Base-Backbone interact. energy: -0.508 local terms energy: -157.912944 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -36.126 flat angles P-C4'-P energy: -24.245 tors. eta vs tors. theta energy: -37.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -471.307238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.307238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.307238 (E_RNA) where: Base-Base interactions energy: -328.647 where: short stacking energy: -124.735 Base-Backbone interact. energy: -0.450 local terms energy: -142.209783 where: bonds (distance) C4'-P energy: -29.934 bonds (distance) P-C4' energy: -32.387 flat angles C4'-P-C4' energy: -27.816 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -32.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -443.015215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.015215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.015215 (E_RNA) where: Base-Base interactions energy: -293.918 where: short stacking energy: -117.464 Base-Backbone interact. energy: -0.197 local terms energy: -148.899992 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -36.400 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -27.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -426.084860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.084860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.084860 (E_RNA) where: Base-Base interactions energy: -289.622 where: short stacking energy: -117.077 Base-Backbone interact. energy: 0.185 local terms energy: -136.648301 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -18.652 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -427.204661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.204661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.204661 (E_RNA) where: Base-Base interactions energy: -310.979 where: short stacking energy: -128.518 Base-Backbone interact. energy: 0.286 local terms energy: -116.511772 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -27.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -173.961277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.961277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.961277 (E_RNA) where: Base-Base interactions energy: -86.659 where: short stacking energy: -38.593 Base-Backbone interact. energy: 0.746 local terms energy: -88.049078 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -20.995 flat angles P-C4'-P energy: -13.709 tors. eta vs tors. theta energy: 4.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -581.695593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.695593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.695593 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -179.267 Base-Backbone interact. energy: -1.972 local terms energy: -170.978156 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -52.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -577.628324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.628324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.628324 (E_RNA) where: Base-Base interactions energy: -405.552 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.288 local terms energy: -171.788311 where: bonds (distance) C4'-P energy: -31.138 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -37.515 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -44.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -557.769666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.769666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.769666 (E_RNA) where: Base-Base interactions energy: -397.951 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.048 local terms energy: -159.770560 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -44.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -552.361673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.361673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.361673 (E_RNA) where: Base-Base interactions energy: -381.322 where: short stacking energy: -165.188 Base-Backbone interact. energy: -0.028 local terms energy: -171.012092 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -25.188 tors. eta vs tors. theta energy: -47.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -524.694952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.694952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.694952 (E_RNA) where: Base-Base interactions energy: -376.306 where: short stacking energy: -163.866 Base-Backbone interact. energy: -0.391 local terms energy: -147.998399 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -41.424 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: 9 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -474.939449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.939449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.939449 (E_RNA) where: Base-Base interactions energy: -324.905 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.272 local terms energy: -149.762307 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -27.784 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -41.978 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: 10 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -486.276901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.276901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.276901 (E_RNA) where: Base-Base interactions energy: -343.777 where: short stacking energy: -141.349 Base-Backbone interact. energy: -0.849 local terms energy: -141.650724 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -28.023 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -37.513 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: 192 Temperature: 1.250000 Total energy: -436.125083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.125083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.125083 (E_RNA) where: Base-Base interactions energy: -301.484 where: short stacking energy: -126.493 Base-Backbone interact. energy: -2.101 local terms energy: -132.540404 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.867 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -28.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -438.616450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.616450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.616450 (E_RNA) where: Base-Base interactions energy: -308.077 where: short stacking energy: -126.043 Base-Backbone interact. energy: -1.224 local terms energy: -129.315410 where: bonds (distance) C4'-P energy: -29.159 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -15.163 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -175.339573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.339573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.339573 (E_RNA) where: Base-Base interactions energy: -86.352 where: short stacking energy: -54.528 Base-Backbone interact. energy: 0.620 local terms energy: -89.607331 where: bonds (distance) C4'-P energy: -21.278 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -19.194 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -0.276 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: 2 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -585.316622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316622 (E_RNA) where: Base-Base interactions energy: -396.682 where: short stacking energy: -183.103 Base-Backbone interact. energy: -0.340 local terms energy: -188.295232 where: bonds (distance) C4'-P energy: -34.902 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -33.896 flat angles P-C4'-P energy: -29.886 tors. eta vs tors. theta energy: -54.047 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: 2, replica: 8 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -579.070188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.070188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.070188 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -176.528 Base-Backbone interact. energy: -0.005 local terms energy: -173.408768 where: bonds (distance) C4'-P energy: -35.076 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -555.792485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.792485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.792485 (E_RNA) where: Base-Base interactions energy: -390.338 where: short stacking energy: -162.666 Base-Backbone interact. energy: -0.161 local terms energy: -165.293171 where: bonds (distance) C4'-P energy: -34.783 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -546.863471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.863471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.863471 (E_RNA) where: Base-Base interactions energy: -378.589 where: short stacking energy: -171.970 Base-Backbone interact. energy: 0.534 local terms energy: -168.808048 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -33.927 flat angles C4'-P-C4' energy: -35.205 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -47.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -541.264858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.264858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.264858 (E_RNA) where: Base-Base interactions energy: -380.865 where: short stacking energy: -174.345 Base-Backbone interact. energy: -0.596 local terms energy: -159.803557 where: bonds (distance) C4'-P energy: -22.484 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -46.795 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: 6, replica: 9 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -468.799802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.799802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.799802 (E_RNA) where: Base-Base interactions energy: -322.035 where: short stacking energy: -149.072 Base-Backbone interact. energy: -0.053 local terms energy: -146.712020 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -18.108 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -488.640445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.640445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.640445 (E_RNA) where: Base-Base interactions energy: -333.463 where: short stacking energy: -130.177 Base-Backbone interact. energy: -1.138 local terms energy: -154.039767 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.700 flat angles C4'-P-C4' energy: -34.452 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -42.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -447.696940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.696940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.696940 (E_RNA) where: Base-Base interactions energy: -320.440 where: short stacking energy: -126.601 Base-Backbone interact. energy: -0.173 local terms energy: -127.083980 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -23.689 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -16.447 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -432.180275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.180275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.180275 (E_RNA) where: Base-Base interactions energy: -294.101 where: short stacking energy: -115.491 Base-Backbone interact. energy: -0.356 local terms energy: -137.722840 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -30.783 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -26.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -154.646136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.646136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.646136 (E_RNA) where: Base-Base interactions energy: -51.379 where: short stacking energy: -42.329 Base-Backbone interact. energy: 0.090 local terms energy: -103.356805 where: bonds (distance) C4'-P energy: -26.352 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -23.779 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -8.182 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: 8 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -585.347705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.347705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.347705 (E_RNA) where: Base-Base interactions energy: -414.061 where: short stacking energy: -178.164 Base-Backbone interact. energy: -0.005 local terms energy: -171.281959 where: bonds (distance) C4'-P energy: -29.577 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -47.221 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: 2, replica: 2 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -575.126364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.126364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.126364 (E_RNA) where: Base-Base interactions energy: -395.641 where: short stacking energy: -178.245 Base-Backbone interact. energy: -0.933 local terms energy: -178.552404 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -34.860 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -25.016 tors. eta vs tors. theta energy: -54.170 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: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -566.621435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.621435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.621435 (E_RNA) where: Base-Base interactions energy: -387.367 where: short stacking energy: -169.520 Base-Backbone interact. energy: -1.081 local terms energy: -178.172724 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -52.250 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: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -547.718899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.718899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.718899 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -165.819 Base-Backbone interact. energy: -0.097 local terms energy: -148.892677 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -24.298 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -46.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -481.816081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.816081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.816081 (E_RNA) where: Base-Base interactions energy: -327.803 where: short stacking energy: -145.213 Base-Backbone interact. energy: -1.203 local terms energy: -152.810235 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -38.994 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: 5 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -517.276718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.276718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.276718 (E_RNA) where: Base-Base interactions energy: -370.351 where: short stacking energy: -156.933 Base-Backbone interact. energy: -0.460 local terms energy: -146.466074 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -22.306 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -44.094 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: 10 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -485.393987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.393987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.393987 (E_RNA) where: Base-Base interactions energy: -350.750 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.342 local terms energy: -134.301869 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -24.457 flat angles P-C4'-P energy: -14.203 tors. eta vs tors. theta energy: -35.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -438.869395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.869395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.869395 (E_RNA) where: Base-Base interactions energy: -290.512 where: short stacking energy: -128.363 Base-Backbone interact. energy: -0.137 local terms energy: -148.219752 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.451 flat angles C4'-P-C4' energy: -34.988 flat angles P-C4'-P energy: -17.517 tors. eta vs tors. theta energy: -34.628 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: 9, replica: 4 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -409.990980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.990980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.990980 (E_RNA) where: Base-Base interactions energy: -298.143 where: short stacking energy: -124.338 Base-Backbone interact. energy: -0.841 local terms energy: -111.007815 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -21.360 flat angles C4'-P-C4' energy: -27.551 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -31.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -149.554301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.554301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.554301 (E_RNA) where: Base-Base interactions energy: -55.993 where: short stacking energy: -42.647 Base-Backbone interact. energy: -0.293 local terms energy: -93.268923 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -24.959 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: 3.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -590.702967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.702967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.702967 (E_RNA) where: Base-Base interactions energy: -418.607 where: short stacking energy: -183.511 Base-Backbone interact. energy: -0.039 local terms energy: -172.056827 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -49.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -580.202996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.202996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.202996 (E_RNA) where: Base-Base interactions energy: -395.594 where: short stacking energy: -176.505 Base-Backbone interact. energy: 1.033 local terms energy: -185.642189 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -55.242 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: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -552.820807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.820807 (E_RNA) where: Base-Base interactions energy: -396.153 where: short stacking energy: -170.242 Base-Backbone interact. energy: -2.324 local terms energy: -154.344413 where: bonds (distance) C4'-P energy: -20.893 bonds (distance) P-C4' energy: -33.754 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -47.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -550.176376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.176376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176376 (E_RNA) where: Base-Base interactions energy: -388.084 where: short stacking energy: -160.514 Base-Backbone interact. energy: -1.929 local terms energy: -160.163974 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -36.032 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -48.745 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: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -478.957450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.957450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.957450 (E_RNA) where: Base-Base interactions energy: -337.307 where: short stacking energy: -135.253 Base-Backbone interact. energy: -0.312 local terms energy: -141.338422 where: bonds (distance) C4'-P energy: -31.482 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -530.952794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.952794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.952794 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -162.534 Base-Backbone interact. energy: -0.176 local terms energy: -150.304218 where: bonds (distance) C4'-P energy: -22.499 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -20.009 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -473.715453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.715453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.715453 (E_RNA) where: Base-Base interactions energy: -323.131 where: short stacking energy: -133.000 Base-Backbone interact. energy: -1.308 local terms energy: -149.275748 where: bonds (distance) C4'-P energy: -32.318 bonds (distance) P-C4' energy: -34.005 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -458.304047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.304047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.304047 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -128.246 Base-Backbone interact. energy: -0.025 local terms energy: -133.669045 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -30.125 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -32.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -433.813223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.813223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.813223 (E_RNA) where: Base-Base interactions energy: -299.075 where: short stacking energy: -133.753 Base-Backbone interact. energy: -0.133 local terms energy: -134.605987 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.746 flat angles C4'-P-C4' energy: -25.960 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -139.067054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.067054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.067054 (E_RNA) where: Base-Base interactions energy: -65.985 where: short stacking energy: -45.845 Base-Backbone interact. energy: -1.241 local terms energy: -71.841512 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -23.767 flat angles C4'-P-C4' energy: -23.472 flat angles P-C4'-P energy: -7.805 tors. eta vs tors. theta energy: 7.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -586.005310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.005310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.005310 (E_RNA) where: Base-Base interactions energy: -411.363 where: short stacking energy: -179.044 Base-Backbone interact. energy: -1.993 local terms energy: -172.649267 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -53.604 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: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -582.441914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.441914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.441914 (E_RNA) where: Base-Base interactions energy: -413.012 where: short stacking energy: -183.873 Base-Backbone interact. energy: -0.031 local terms energy: -169.399250 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -576.734251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.734251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.734251 (E_RNA) where: Base-Base interactions energy: -415.531 where: short stacking energy: -164.834 Base-Backbone interact. energy: -0.823 local terms energy: -160.380265 where: bonds (distance) C4'-P energy: -32.598 bonds (distance) P-C4' energy: -32.465 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -554.120327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.120327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.120327 (E_RNA) where: Base-Base interactions energy: -389.890 where: short stacking energy: -167.161 Base-Backbone interact. energy: -0.347 local terms energy: -163.883451 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -32.208 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -50.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -539.140834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.140834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.140834 (E_RNA) where: Base-Base interactions energy: -372.354 where: short stacking energy: -168.549 Base-Backbone interact. energy: -0.881 local terms energy: -165.906256 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.343 flat angles P-C4'-P energy: -22.684 tors. eta vs tors. theta energy: -50.268 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -464.479660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.479660 (E_RNA) where: Base-Base interactions energy: -327.332 where: short stacking energy: -141.603 Base-Backbone interact. energy: -0.341 local terms energy: -136.807527 where: bonds (distance) C4'-P energy: -27.803 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -12.145 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -476.379242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379242 (E_RNA) where: Base-Base interactions energy: -334.938 where: short stacking energy: -142.938 Base-Backbone interact. energy: -0.523 local terms energy: -140.918452 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -27.355 flat angles C4'-P-C4' energy: -25.509 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -38.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -440.324631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.324631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.324631 (E_RNA) where: Base-Base interactions energy: -309.287 where: short stacking energy: -125.452 Base-Backbone interact. energy: -0.441 local terms energy: -130.595867 where: bonds (distance) C4'-P energy: -33.762 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -26.368 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -32.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -432.508235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.508235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.508235 (E_RNA) where: Base-Base interactions energy: -309.479 where: short stacking energy: -126.762 Base-Backbone interact. energy: -0.630 local terms energy: -122.399693 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -35.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -144.099190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.099190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.099190 (E_RNA) where: Base-Base interactions energy: -71.603 where: short stacking energy: -38.487 Base-Backbone interact. energy: 1.874 local terms energy: -74.370571 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -12.264 flat angles P-C4'-P energy: -15.868 tors. eta vs tors. theta energy: 1.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -586.500046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.500046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.500046 (E_RNA) where: Base-Base interactions energy: -405.970 where: short stacking energy: -185.188 Base-Backbone interact. energy: -1.511 local terms energy: -179.018727 where: bonds (distance) C4'-P energy: -28.543 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -588.998667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.998667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.998667 (E_RNA) where: Base-Base interactions energy: -416.671 where: short stacking energy: -179.929 Base-Backbone interact. energy: -0.039 local terms energy: -172.288595 where: bonds (distance) C4'-P energy: -34.913 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -36.825 flat angles P-C4'-P energy: -24.070 tors. eta vs tors. theta energy: -50.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -563.706527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.706527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.706527 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -173.380 Base-Backbone interact. energy: -0.024 local terms energy: -167.200436 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -37.970 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -47.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -560.072678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.072678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.072678 (E_RNA) where: Base-Base interactions energy: -396.260 where: short stacking energy: -162.075 Base-Backbone interact. energy: -1.070 local terms energy: -162.741926 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -33.570 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -45.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -534.225685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.225685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.225685 (E_RNA) where: Base-Base interactions energy: -375.709 where: short stacking energy: -164.994 Base-Backbone interact. energy: -0.087 local terms energy: -158.430315 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -30.051 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -493.181041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181041 (E_RNA) where: Base-Base interactions energy: -338.180 where: short stacking energy: -140.669 Base-Backbone interact. energy: -0.288 local terms energy: -154.712875 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -42.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -491.676899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.676899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.676899 (E_RNA) where: Base-Base interactions energy: -334.689 where: short stacking energy: -151.737 Base-Backbone interact. energy: -1.375 local terms energy: -155.612888 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -34.212 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -447.443784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.443784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.443784 (E_RNA) where: Base-Base interactions energy: -314.607 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.073 local terms energy: -132.764323 where: bonds (distance) C4'-P energy: -23.821 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -30.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -422.480070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.480070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.480070 (E_RNA) where: Base-Base interactions energy: -292.568 where: short stacking energy: -123.954 Base-Backbone interact. energy: -0.106 local terms energy: -129.806170 where: bonds (distance) C4'-P energy: -25.992 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -30.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -159.974436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.974436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.974436 (E_RNA) where: Base-Base interactions energy: -59.114 where: short stacking energy: -37.885 Base-Backbone interact. energy: -0.872 local terms energy: -99.988307 where: bonds (distance) C4'-P energy: -28.919 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -12.938 tors. eta vs tors. theta energy: 2.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -587.046805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.046805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.046805 (E_RNA) where: Base-Base interactions energy: -413.537 where: short stacking energy: -183.489 Base-Backbone interact. energy: -0.057 local terms energy: -173.452887 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -37.775 flat angles C4'-P-C4' energy: -32.308 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -47.936 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: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -582.575312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.575312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.575312 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -190.748 Base-Backbone interact. energy: -0.732 local terms energy: -183.673633 where: bonds (distance) C4'-P energy: -33.804 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -36.698 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -51.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -568.639210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.639210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.639210 (E_RNA) where: Base-Base interactions energy: -391.137 where: short stacking energy: -159.722 Base-Backbone interact. energy: -0.514 local terms energy: -176.987980 where: bonds (distance) C4'-P energy: -33.983 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -37.171 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -543.633422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.633422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.633422 (E_RNA) where: Base-Base interactions energy: -378.999 where: short stacking energy: -161.431 Base-Backbone interact. energy: -0.019 local terms energy: -164.615215 where: bonds (distance) C4'-P energy: -33.320 bonds (distance) P-C4' energy: -28.722 flat angles C4'-P-C4' energy: -35.544 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -44.987 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -490.568929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.568929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.568929 (E_RNA) where: Base-Base interactions energy: -331.468 where: short stacking energy: -142.339 Base-Backbone interact. energy: -2.162 local terms energy: -156.939484 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -32.082 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -38.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -532.926700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.926700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.926700 (E_RNA) where: Base-Base interactions energy: -367.605 where: short stacking energy: -161.082 Base-Backbone interact. energy: -0.005 local terms energy: -165.316789 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -37.461 flat angles P-C4'-P energy: -21.118 tors. eta vs tors. theta energy: -48.676 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: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -463.400324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.400324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.400324 (E_RNA) where: Base-Base interactions energy: -324.519 where: short stacking energy: -139.665 Base-Backbone interact. energy: -0.106 local terms energy: -138.775298 where: bonds (distance) C4'-P energy: -26.900 bonds (distance) P-C4' energy: -17.356 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -43.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -433.701512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.701512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.701512 (E_RNA) where: Base-Base interactions energy: -297.338 where: short stacking energy: -119.583 Base-Backbone interact. energy: -0.344 local terms energy: -136.019324 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -12.174 tors. eta vs tors. theta energy: -36.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -390.077916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.077916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.077916 (E_RNA) where: Base-Base interactions energy: -254.686 where: short stacking energy: -107.068 Base-Backbone interact. energy: -0.500 local terms energy: -134.892344 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -20.540 tors. eta vs tors. theta energy: -26.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -157.864966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.864966 (E_RNA) where: Base-Base interactions energy: -61.596 where: short stacking energy: -60.124 Base-Backbone interact. energy: 0.431 local terms energy: -96.700225 where: bonds (distance) C4'-P energy: -14.876 bonds (distance) P-C4' energy: -33.702 flat angles C4'-P-C4' energy: -23.249 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -4.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -585.661132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.661132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.661132 (E_RNA) where: Base-Base interactions energy: -422.082 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.037 local terms energy: -163.542679 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -46.200 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: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -579.021357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.021357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.021357 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -183.928 Base-Backbone interact. energy: -1.342 local terms energy: -179.874997 where: bonds (distance) C4'-P energy: -32.555 bonds (distance) P-C4' energy: -35.830 flat angles C4'-P-C4' energy: -33.208 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -53.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -582.023257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.023257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.023257 (E_RNA) where: Base-Base interactions energy: -421.272 where: short stacking energy: -173.304 Base-Backbone interact. energy: -0.081 local terms energy: -160.670375 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -47.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -538.310901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.310901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.310901 (E_RNA) where: Base-Base interactions energy: -391.236 where: short stacking energy: -157.154 Base-Backbone interact. energy: -0.694 local terms energy: -146.380411 where: bonds (distance) C4'-P energy: -25.366 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -17.974 tors. eta vs tors. theta energy: -43.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -477.236512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.236512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.236512 (E_RNA) where: Base-Base interactions energy: -330.265 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.236 local terms energy: -146.735027 where: bonds (distance) C4'-P energy: -30.556 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -31.793 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: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -541.946699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.946699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.946699 (E_RNA) where: Base-Base interactions energy: -383.546 where: short stacking energy: -166.598 Base-Backbone interact. energy: -0.100 local terms energy: -158.300837 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -23.962 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -452.907107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.907107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.907107 (E_RNA) where: Base-Base interactions energy: -314.800 where: short stacking energy: -154.120 Base-Backbone interact. energy: -0.308 local terms energy: -137.798879 where: bonds (distance) C4'-P energy: -24.963 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -38.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -454.676710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.676710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.676710 (E_RNA) where: Base-Base interactions energy: -315.451 where: short stacking energy: -137.968 Base-Backbone interact. energy: -1.822 local terms energy: -137.402958 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -24.331 tors. eta vs tors. theta energy: -32.463 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: 9, replica: 6 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -367.616381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.616381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.616381 (E_RNA) where: Base-Base interactions energy: -242.286 where: short stacking energy: -92.276 Base-Backbone interact. energy: -0.871 local terms energy: -124.459719 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -22.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -161.782026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.782026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.782026 (E_RNA) where: Base-Base interactions energy: -67.293 where: short stacking energy: -60.596 Base-Backbone interact. energy: 0.101 local terms energy: -94.590146 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -20.478 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -6.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -578.634659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.634659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.634659 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -179.808 Base-Backbone interact. energy: -1.313 local terms energy: -178.053729 where: bonds (distance) C4'-P energy: -29.480 bonds (distance) P-C4' energy: -34.451 flat angles C4'-P-C4' energy: -38.188 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.582 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -566.705782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.705782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.705782 (E_RNA) where: Base-Base interactions energy: -395.671 where: short stacking energy: -187.848 Base-Backbone interact. energy: -0.775 local terms energy: -170.259273 where: bonds (distance) C4'-P energy: -28.883 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -38.298 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -47.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -559.716432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.716432 (E_RNA) where: Base-Base interactions energy: -389.188 where: short stacking energy: -155.637 Base-Backbone interact. energy: -0.932 local terms energy: -169.596215 where: bonds (distance) C4'-P energy: -26.892 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -43.953 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -575.451437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.451437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.451437 (E_RNA) where: Base-Base interactions energy: -409.169 where: short stacking energy: -176.561 Base-Backbone interact. energy: -0.050 local terms energy: -166.232014 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -34.432 flat angles C4'-P-C4' energy: -37.523 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -52.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -561.798699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.798699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.798699 (E_RNA) where: Base-Base interactions energy: -391.104 where: short stacking energy: -171.600 Base-Backbone interact. energy: -0.458 local terms energy: -170.237292 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -35.357 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -47.606 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -468.319753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.319753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.319753 (E_RNA) where: Base-Base interactions energy: -324.994 where: short stacking energy: -131.305 Base-Backbone interact. energy: -0.556 local terms energy: -142.769894 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -32.916 flat angles C4'-P-C4' energy: -32.731 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -31.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -464.656000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.656000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.656000 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -136.348 Base-Backbone interact. energy: -0.664 local terms energy: -142.987620 where: bonds (distance) C4'-P energy: -27.567 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -33.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -450.133491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.133491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.133491 (E_RNA) where: Base-Base interactions energy: -300.810 where: short stacking energy: -126.673 Base-Backbone interact. energy: 1.203 local terms energy: -150.526366 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -31.549 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -39.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -394.190047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.190047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.190047 (E_RNA) where: Base-Base interactions energy: -261.352 where: short stacking energy: -114.865 Base-Backbone interact. energy: -0.456 local terms energy: -132.382201 where: bonds (distance) C4'-P energy: -25.192 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -197.676502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.676502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.676502 (E_RNA) where: Base-Base interactions energy: -104.877 where: short stacking energy: -68.679 Base-Backbone interact. energy: -0.626 local terms energy: -92.173090 where: bonds (distance) C4'-P energy: -17.384 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -22.038 flat angles P-C4'-P energy: -12.847 tors. eta vs tors. theta energy: -11.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -591.180711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.180711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.180711 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -180.833 Base-Backbone interact. energy: -1.013 local terms energy: -174.209142 where: bonds (distance) C4'-P energy: -31.005 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -38.072 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -49.876 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: 201 Temperature: 0.950000 Total energy: -573.833672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.833672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.833672 (E_RNA) where: Base-Base interactions energy: -396.170 where: short stacking energy: -172.911 Base-Backbone interact. energy: -0.687 local terms energy: -176.977187 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -38.330 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -542.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.514875 (E_RNA) where: Base-Base interactions energy: -381.487 where: short stacking energy: -162.301 Base-Backbone interact. energy: -0.606 local terms energy: -160.422448 where: bonds (distance) C4'-P energy: -28.423 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -45.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -559.628004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.628004 (E_RNA) where: Base-Base interactions energy: -386.880 where: short stacking energy: -165.075 Base-Backbone interact. energy: -0.066 local terms energy: -172.682039 where: bonds (distance) C4'-P energy: -34.145 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -542.777132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.777132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.777132 (E_RNA) where: Base-Base interactions energy: -370.457 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.211 local terms energy: -172.108632 where: bonds (distance) C4'-P energy: -34.685 bonds (distance) P-C4' energy: -30.148 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -22.332 tors. eta vs tors. theta energy: -48.451 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: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -472.707169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.707169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707169 (E_RNA) where: Base-Base interactions energy: -336.739 where: short stacking energy: -137.290 Base-Backbone interact. energy: -1.705 local terms energy: -134.263102 where: bonds (distance) C4'-P energy: -22.637 bonds (distance) P-C4' energy: -31.291 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -31.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -475.564836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564836 (E_RNA) where: Base-Base interactions energy: -338.430 where: short stacking energy: -155.323 Base-Backbone interact. energy: 0.075 local terms energy: -137.209760 where: bonds (distance) C4'-P energy: -15.883 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -365.895210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.895210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.895210 (E_RNA) where: Base-Base interactions energy: -240.417 where: short stacking energy: -105.655 Base-Backbone interact. energy: -0.169 local terms energy: -125.308742 where: bonds (distance) C4'-P energy: -23.994 bonds (distance) P-C4' energy: -25.081 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -14.948 tors. eta vs tors. theta energy: -26.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -419.928704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.928704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.928704 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -116.753 Base-Backbone interact. energy: -0.207 local terms energy: -125.775002 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -28.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -171.935353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.935353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.935353 (E_RNA) where: Base-Base interactions energy: -93.793 where: short stacking energy: -61.808 Base-Backbone interact. energy: -1.060 local terms energy: -77.082472 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -20.435 flat angles C4'-P-C4' energy: -22.058 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: 5.548 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: 2 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -584.712745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.712745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.712745 (E_RNA) where: Base-Base interactions energy: -401.456 where: short stacking energy: -181.966 Base-Backbone interact. energy: -2.012 local terms energy: -181.245249 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -34.092 flat angles P-C4'-P energy: -28.082 tors. eta vs tors. theta energy: -54.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -569.632322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.632322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.632322 (E_RNA) where: Base-Base interactions energy: -398.769 where: short stacking energy: -174.467 Base-Backbone interact. energy: -0.043 local terms energy: -170.819966 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -48.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -538.244729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.244729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.244729 (E_RNA) where: Base-Base interactions energy: -381.752 where: short stacking energy: -163.934 Base-Backbone interact. energy: -0.198 local terms energy: -156.295410 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -15.105 tors. eta vs tors. theta energy: -41.010 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: 5 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -537.850487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.850487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.850487 (E_RNA) where: Base-Base interactions energy: -381.943 where: short stacking energy: -171.665 Base-Backbone interact. energy: -1.573 local terms energy: -154.334531 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -45.286 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: 5, replica: 3 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -534.594236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.594236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.594236 (E_RNA) where: Base-Base interactions energy: -365.975 where: short stacking energy: -165.842 Base-Backbone interact. energy: -0.144 local terms energy: -168.474720 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -33.424 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -48.475 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: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -479.985691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.985691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.985691 (E_RNA) where: Base-Base interactions energy: -332.741 where: short stacking energy: -144.844 Base-Backbone interact. energy: -0.856 local terms energy: -146.389105 where: bonds (distance) C4'-P energy: -23.939 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -32.920 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -39.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -460.203921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.203921 (E_RNA) where: Base-Base interactions energy: -327.825 where: short stacking energy: -136.837 Base-Backbone interact. energy: -0.299 local terms energy: -132.079816 where: bonds (distance) C4'-P energy: -26.508 bonds (distance) P-C4' energy: -33.753 flat angles C4'-P-C4' energy: -21.861 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -34.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -354.379397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.379397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.379397 (E_RNA) where: Base-Base interactions energy: -242.852 where: short stacking energy: -108.312 Base-Backbone interact. energy: -0.552 local terms energy: -110.975359 where: bonds (distance) C4'-P energy: -21.947 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -19.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -424.736459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.736459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.736459 (E_RNA) where: Base-Base interactions energy: -300.274 where: short stacking energy: -123.866 Base-Backbone interact. energy: -0.411 local terms energy: -124.051723 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -34.496 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: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -157.024711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.024711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.024711 (E_RNA) where: Base-Base interactions energy: -76.245 where: short stacking energy: -43.159 Base-Backbone interact. energy: -0.324 local terms energy: -80.456054 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -24.084 flat angles P-C4'-P energy: -8.984 tors. eta vs tors. theta energy: 4.982 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: 1, replica: 2 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -591.405654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.405654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.405654 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -183.369 Base-Backbone interact. energy: -1.412 local terms energy: -185.499440 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -52.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -558.501732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.501732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.501732 (E_RNA) where: Base-Base interactions energy: -395.386 where: short stacking energy: -175.628 Base-Backbone interact. energy: -1.206 local terms energy: -161.910206 where: bonds (distance) C4'-P energy: -32.425 bonds (distance) P-C4' energy: -25.387 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -46.582 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: 7 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -540.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.862770 (E_RNA) where: Base-Base interactions energy: -379.870 where: short stacking energy: -159.575 Base-Backbone interact. energy: 2.524 local terms energy: -163.516860 where: bonds (distance) C4'-P energy: -32.438 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -34.589 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -41.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -551.522488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.522488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.522488 (E_RNA) where: Base-Base interactions energy: -389.261 where: short stacking energy: -166.271 Base-Backbone interact. energy: -0.083 local terms energy: -162.177722 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -48.845 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: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -567.770233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.770233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.770233 (E_RNA) where: Base-Base interactions energy: -392.607 where: short stacking energy: -171.386 Base-Backbone interact. energy: -0.570 local terms energy: -174.593352 where: bonds (distance) C4'-P energy: -33.900 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -27.186 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -473.716729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.716729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.716729 (E_RNA) where: Base-Base interactions energy: -327.935 where: short stacking energy: -136.291 Base-Backbone interact. energy: -0.232 local terms energy: -145.550204 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -34.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -450.363533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.363533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.363533 (E_RNA) where: Base-Base interactions energy: -327.577 where: short stacking energy: -132.309 Base-Backbone interact. energy: 0.082 local terms energy: -122.868445 where: bonds (distance) C4'-P energy: -18.139 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -29.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -445.128243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.128243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.128243 (E_RNA) where: Base-Base interactions energy: -312.905 where: short stacking energy: -134.234 Base-Backbone interact. energy: -0.046 local terms energy: -132.178182 where: bonds (distance) C4'-P energy: -17.330 bonds (distance) P-C4' energy: -31.341 flat angles C4'-P-C4' energy: -27.000 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -38.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -346.573781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.573781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.573781 (E_RNA) where: Base-Base interactions energy: -237.900 where: short stacking energy: -100.986 Base-Backbone interact. energy: 1.326 local terms energy: -110.000114 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -22.278 flat angles P-C4'-P energy: -17.534 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: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -163.844255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.844255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.844255 (E_RNA) where: Base-Base interactions energy: -75.459 where: short stacking energy: -57.435 Base-Backbone interact. energy: 0.970 local terms energy: -89.355472 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -27.639 flat angles P-C4'-P energy: -10.541 tors. eta vs tors. theta energy: -3.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -574.693914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.693914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.693914 (E_RNA) where: Base-Base interactions energy: -392.615 where: short stacking energy: -172.627 Base-Backbone interact. energy: -0.934 local terms energy: -181.144270 where: bonds (distance) C4'-P energy: -36.058 bonds (distance) P-C4' energy: -29.397 flat angles C4'-P-C4' energy: -37.117 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -49.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -568.868391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.868391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.868391 (E_RNA) where: Base-Base interactions energy: -398.317 where: short stacking energy: -178.135 Base-Backbone interact. energy: -2.531 local terms energy: -168.019863 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -551.655082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.655082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.655082 (E_RNA) where: Base-Base interactions energy: -391.632 where: short stacking energy: -177.083 Base-Backbone interact. energy: 1.548 local terms energy: -161.571472 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.813 tors. eta vs tors. theta energy: -48.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -546.312605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.312605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.312605 (E_RNA) where: Base-Base interactions energy: -386.557 where: short stacking energy: -164.608 Base-Backbone interact. energy: -0.279 local terms energy: -159.476068 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -21.337 tors. eta vs tors. theta energy: -43.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -486.122760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.122760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.122760 (E_RNA) where: Base-Base interactions energy: -335.709 where: short stacking energy: -148.095 Base-Backbone interact. energy: -0.317 local terms energy: -150.096057 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -31.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -515.787277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.787277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.787277 (E_RNA) where: Base-Base interactions energy: -372.334 where: short stacking energy: -159.612 Base-Backbone interact. energy: -0.012 local terms energy: -143.440983 where: bonds (distance) C4'-P energy: -19.376 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -451.302050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.302050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.302050 (E_RNA) where: Base-Base interactions energy: -308.807 where: short stacking energy: -127.684 Base-Backbone interact. energy: 1.572 local terms energy: -144.066493 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -16.405 tors. eta vs tors. theta energy: -37.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -474.536841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.536841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.536841 (E_RNA) where: Base-Base interactions energy: -337.995 where: short stacking energy: -149.097 Base-Backbone interact. energy: -0.161 local terms energy: -136.380450 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -39.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -342.405646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.405646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.405646 (E_RNA) where: Base-Base interactions energy: -223.957 where: short stacking energy: -97.957 Base-Backbone interact. energy: -0.577 local terms energy: -117.870872 where: bonds (distance) C4'-P energy: -30.719 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -150.342081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.342081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.342081 (E_RNA) where: Base-Base interactions energy: -59.912 where: short stacking energy: -46.704 Base-Backbone interact. energy: 2.248 local terms energy: -92.678046 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -17.323 flat angles P-C4'-P energy: -10.124 tors. eta vs tors. theta energy: -3.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -594.170111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.170111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.170111 (E_RNA) where: Base-Base interactions energy: -416.327 where: short stacking energy: -184.216 Base-Backbone interact. energy: -0.402 local terms energy: -177.441536 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -36.488 flat angles C4'-P-C4' energy: -39.235 flat angles P-C4'-P energy: -25.513 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -577.825425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.825425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.825425 (E_RNA) where: Base-Base interactions energy: -396.962 where: short stacking energy: -174.056 Base-Backbone interact. energy: -0.006 local terms energy: -180.857713 where: bonds (distance) C4'-P energy: -22.708 bonds (distance) P-C4' energy: -37.383 flat angles C4'-P-C4' energy: -37.420 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -53.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -557.314983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.314983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.314983 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -161.813 Base-Backbone interact. energy: -0.298 local terms energy: -174.279169 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -38.665 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -45.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -538.211072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.211072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.211072 (E_RNA) where: Base-Base interactions energy: -378.199 where: short stacking energy: -164.900 Base-Backbone interact. energy: 1.270 local terms energy: -161.282272 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -34.770 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -41.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -470.646111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.646111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.646111 (E_RNA) where: Base-Base interactions energy: -331.265 where: short stacking energy: -137.549 Base-Backbone interact. energy: 0.416 local terms energy: -139.797025 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -32.071 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -38.958 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: 205 Temperature: 1.150000 Total energy: -518.060402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.060402 (E_RNA) where: Base-Base interactions energy: -368.123 where: short stacking energy: -155.864 Base-Backbone interact. energy: -0.221 local terms energy: -149.716620 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -20.798 tors. eta vs tors. theta energy: -41.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -449.870961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.870961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.870961 (E_RNA) where: Base-Base interactions energy: -318.692 where: short stacking energy: -141.348 Base-Backbone interact. energy: -0.711 local terms energy: -130.468268 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -26.472 flat angles P-C4'-P energy: -11.973 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -453.899125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.899125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.899125 (E_RNA) where: Base-Base interactions energy: -306.613 where: short stacking energy: -128.584 Base-Backbone interact. energy: -0.746 local terms energy: -146.539879 where: bonds (distance) C4'-P energy: -28.157 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.658 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -41.272 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: 9, replica: 6 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -338.890431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.890431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.890431 (E_RNA) where: Base-Base interactions energy: -219.050 where: short stacking energy: -103.326 Base-Backbone interact. energy: -1.011 local terms energy: -118.828859 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.077 flat angles C4'-P-C4' energy: -26.476 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -14.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -161.254672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.254672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.254672 (E_RNA) where: Base-Base interactions energy: -54.358 where: short stacking energy: -51.501 Base-Backbone interact. energy: -0.031 local terms energy: -106.865882 where: bonds (distance) C4'-P energy: -32.033 bonds (distance) P-C4' energy: -25.983 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.156 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: 8 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -591.133814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.133814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.133814 (E_RNA) where: Base-Base interactions energy: -420.225 where: short stacking energy: -177.581 Base-Backbone interact. energy: -1.133 local terms energy: -169.775951 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -34.696 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -584.269447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.269447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.269447 (E_RNA) where: Base-Base interactions energy: -406.472 where: short stacking energy: -181.694 Base-Backbone interact. energy: -0.009 local terms energy: -177.787880 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -31.436 flat angles C4'-P-C4' energy: -36.876 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -46.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -572.389080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.389080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.389080 (E_RNA) where: Base-Base interactions energy: -411.852 where: short stacking energy: -173.149 Base-Backbone interact. energy: 0.833 local terms energy: -161.369685 where: bonds (distance) C4'-P energy: -25.566 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -26.433 tors. eta vs tors. theta energy: -43.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -548.311154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.311154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.311154 (E_RNA) where: Base-Base interactions energy: -383.969 where: short stacking energy: -168.967 Base-Backbone interact. energy: -1.216 local terms energy: -163.125222 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -34.606 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -537.984170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.984170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.984170 (E_RNA) where: Base-Base interactions energy: -374.797 where: short stacking energy: -147.681 Base-Backbone interact. energy: -0.067 local terms energy: -163.120004 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.491 flat angles C4'-P-C4' energy: -33.404 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -43.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -481.693500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.693500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.693500 (E_RNA) where: Base-Base interactions energy: -352.499 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.117 local terms energy: -129.077280 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -18.186 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -34.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -481.102480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.102480 (E_RNA) where: Base-Base interactions energy: -335.005 where: short stacking energy: -131.097 Base-Backbone interact. energy: -0.803 local terms energy: -145.293775 where: bonds (distance) C4'-P energy: -29.390 bonds (distance) P-C4' energy: -26.796 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -466.842773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.842773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.842773 (E_RNA) where: Base-Base interactions energy: -314.442 where: short stacking energy: -148.942 Base-Backbone interact. energy: -1.371 local terms energy: -151.028978 where: bonds (distance) C4'-P energy: -29.689 bonds (distance) P-C4' energy: -33.707 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -15.329 tors. eta vs tors. theta energy: -39.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -337.427789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.427789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.427789 (E_RNA) where: Base-Base interactions energy: -227.186 where: short stacking energy: -107.654 Base-Backbone interact. energy: 1.631 local terms energy: -111.872369 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -15.968 tors. eta vs tors. theta energy: -17.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -157.699592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.699592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.699592 (E_RNA) where: Base-Base interactions energy: -63.232 where: short stacking energy: -48.730 Base-Backbone interact. energy: -0.579 local terms energy: -93.888694 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -14.726 tors. eta vs tors. theta energy: 8.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -581.505869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.505869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.505869 (E_RNA) where: Base-Base interactions energy: -408.019 where: short stacking energy: -178.566 Base-Backbone interact. energy: -1.857 local terms energy: -171.630267 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -35.989 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -49.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -569.074186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.074186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.074186 (E_RNA) where: Base-Base interactions energy: -398.336 where: short stacking energy: -174.488 Base-Backbone interact. energy: -0.127 local terms energy: -170.611003 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.685 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -53.025 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: 2 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -566.394403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.394403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.394403 (E_RNA) where: Base-Base interactions energy: -384.790 where: short stacking energy: -173.329 Base-Backbone interact. energy: -0.296 local terms energy: -181.307913 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -32.802 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -53.079 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: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -563.499022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.499022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.499022 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -176.289 Base-Backbone interact. energy: -1.336 local terms energy: -160.024341 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -35.443 flat angles P-C4'-P energy: -25.811 tors. eta vs tors. theta energy: -50.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -542.316387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.316387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.316387 (E_RNA) where: Base-Base interactions energy: -378.556 where: short stacking energy: -160.225 Base-Backbone interact. energy: -1.518 local terms energy: -162.242117 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -46.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -502.415920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.415920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.415920 (E_RNA) where: Base-Base interactions energy: -358.027 where: short stacking energy: -146.791 Base-Backbone interact. energy: -1.569 local terms energy: -142.820582 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -24.906 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -452.354202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.354202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.354202 (E_RNA) where: Base-Base interactions energy: -313.678 where: short stacking energy: -123.181 Base-Backbone interact. energy: -1.518 local terms energy: -137.157813 where: bonds (distance) C4'-P energy: -23.972 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -30.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -458.052516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.052516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.052516 (E_RNA) where: Base-Base interactions energy: -314.560 where: short stacking energy: -135.214 Base-Backbone interact. energy: -1.651 local terms energy: -141.841386 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -16.238 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -43.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -334.062735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062735 (E_RNA) where: Base-Base interactions energy: -237.012 where: short stacking energy: -106.312 Base-Backbone interact. energy: 0.467 local terms energy: -97.517393 where: bonds (distance) C4'-P energy: -20.346 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -11.670 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -160.199311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.199311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.199311 (E_RNA) where: Base-Base interactions energy: -67.821 where: short stacking energy: -52.041 Base-Backbone interact. energy: -1.287 local terms energy: -91.090809 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -22.934 flat angles P-C4'-P energy: -11.991 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: 5 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -600.133020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.133020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.133020 (E_RNA) where: Base-Base interactions energy: -423.282 where: short stacking energy: -178.755 Base-Backbone interact. energy: -0.205 local terms energy: -176.645964 where: bonds (distance) C4'-P energy: -31.704 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -37.125 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -49.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -574.685763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.685763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.685763 (E_RNA) where: Base-Base interactions energy: -393.094 where: short stacking energy: -182.991 Base-Backbone interact. energy: -2.067 local terms energy: -179.525103 where: bonds (distance) C4'-P energy: -34.609 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -35.737 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -52.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -549.529928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.529928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.529928 (E_RNA) where: Base-Base interactions energy: -387.276 where: short stacking energy: -172.732 Base-Backbone interact. energy: -2.653 local terms energy: -159.600230 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -29.542 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -45.346 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: 208 Temperature: 1.050000 Total energy: -569.460504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.460504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.460504 (E_RNA) where: Base-Base interactions energy: -392.923 where: short stacking energy: -179.425 Base-Backbone interact. energy: -0.674 local terms energy: -175.863587 where: bonds (distance) C4'-P energy: -30.248 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -37.389 flat angles P-C4'-P energy: -24.700 tors. eta vs tors. theta energy: -50.854 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: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -526.549560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.549560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.549560 (E_RNA) where: Base-Base interactions energy: -374.530 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.072 local terms energy: -151.947842 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -45.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -501.780684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.780684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.780684 (E_RNA) where: Base-Base interactions energy: -359.493 where: short stacking energy: -154.115 Base-Backbone interact. energy: -1.285 local terms energy: -141.002650 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -30.138 flat angles C4'-P-C4' energy: -34.921 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -42.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -476.426510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.426510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.426510 (E_RNA) where: Base-Base interactions energy: -331.379 where: short stacking energy: -143.751 Base-Backbone interact. energy: -0.093 local terms energy: -144.954099 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -35.089 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -38.745 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: 4 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -433.857256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.857256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.857256 (E_RNA) where: Base-Base interactions energy: -309.184 where: short stacking energy: -137.555 Base-Backbone interact. energy: -0.916 local terms energy: -123.757312 where: bonds (distance) C4'-P energy: -33.284 bonds (distance) P-C4' energy: -18.971 flat angles C4'-P-C4' energy: -28.092 flat angles P-C4'-P energy: -9.053 tors. eta vs tors. theta energy: -34.358 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: 9, replica: 6 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -342.922870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.922870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.922870 (E_RNA) where: Base-Base interactions energy: -214.952 where: short stacking energy: -96.185 Base-Backbone interact. energy: -0.089 local terms energy: -127.882388 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -15.788 tors. eta vs tors. theta energy: -25.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -157.324031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.324031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.324031 (E_RNA) where: Base-Base interactions energy: -45.461 where: short stacking energy: -39.756 Base-Backbone interact. energy: -0.199 local terms energy: -111.663756 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -17.938 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: 1, replica: 5 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -595.608998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.608998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.608998 (E_RNA) where: Base-Base interactions energy: -415.867 where: short stacking energy: -187.376 Base-Backbone interact. energy: -0.937 local terms energy: -178.805597 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -54.875 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: 2, replica: 3 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -579.161513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.161513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.161513 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -172.989 Base-Backbone interact. energy: -1.119 local terms energy: -178.972736 where: bonds (distance) C4'-P energy: -30.986 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -52.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -559.387397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.387397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.387397 (E_RNA) where: Base-Base interactions energy: -382.416 where: short stacking energy: -169.305 Base-Backbone interact. energy: -0.274 local terms energy: -176.697378 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -35.630 flat angles C4'-P-C4' energy: -38.491 flat angles P-C4'-P energy: -27.047 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -545.052538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.052538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.052538 (E_RNA) where: Base-Base interactions energy: -382.624 where: short stacking energy: -169.877 Base-Backbone interact. energy: -0.138 local terms energy: -162.290958 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -29.761 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -25.972 tors. eta vs tors. theta energy: -42.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -528.480110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.480110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.480110 (E_RNA) where: Base-Base interactions energy: -367.996 where: short stacking energy: -148.361 Base-Backbone interact. energy: 0.014 local terms energy: -160.498117 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -44.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -499.416951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.416951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.416951 (E_RNA) where: Base-Base interactions energy: -344.108 where: short stacking energy: -154.353 Base-Backbone interact. energy: -1.001 local terms energy: -154.308336 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -45.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -468.714173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.714173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714173 (E_RNA) where: Base-Base interactions energy: -330.705 where: short stacking energy: -134.226 Base-Backbone interact. energy: -0.395 local terms energy: -137.614264 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -38.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -444.234182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.234182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.234182 (E_RNA) where: Base-Base interactions energy: -313.279 where: short stacking energy: -141.695 Base-Backbone interact. energy: 1.446 local terms energy: -132.401103 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -12.670 tors. eta vs tors. theta energy: -35.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -391.525510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.525510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.525510 (E_RNA) where: Base-Base interactions energy: -261.082 where: short stacking energy: -120.074 Base-Backbone interact. energy: -0.253 local terms energy: -130.190702 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -29.478 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -29.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -160.159028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.159028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.159028 (E_RNA) where: Base-Base interactions energy: -49.148 where: short stacking energy: -43.606 Base-Backbone interact. energy: 0.503 local terms energy: -111.514156 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -21.158 tors. eta vs tors. theta energy: -5.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -584.659021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.659021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.659021 (E_RNA) where: Base-Base interactions energy: -413.442 where: short stacking energy: -190.475 Base-Backbone interact. energy: -0.884 local terms energy: -170.333068 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -53.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -594.538117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.538117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.538117 (E_RNA) where: Base-Base interactions energy: -420.758 where: short stacking energy: -179.049 Base-Backbone interact. energy: -0.641 local terms energy: -173.138666 where: bonds (distance) C4'-P energy: -33.388 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -51.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -559.793470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.793470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.793470 (E_RNA) where: Base-Base interactions energy: -400.449 where: short stacking energy: -170.842 Base-Backbone interact. energy: -0.160 local terms energy: -159.184367 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -35.012 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -43.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -548.175227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.175227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.175227 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -162.405 Base-Backbone interact. energy: -0.050 local terms energy: -159.422431 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -50.350 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: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -522.184702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.184702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.184702 (E_RNA) where: Base-Base interactions energy: -367.358 where: short stacking energy: -157.284 Base-Backbone interact. energy: 0.298 local terms energy: -155.123934 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -45.737 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: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -516.478870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.478870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.478870 (E_RNA) where: Base-Base interactions energy: -364.753 where: short stacking energy: -147.158 Base-Backbone interact. energy: -1.391 local terms energy: -150.335784 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -30.259 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -19.591 tors. eta vs tors. theta energy: -44.137 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: 7, replica: 9 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -456.115819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.115819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.115819 (E_RNA) where: Base-Base interactions energy: -319.338 where: short stacking energy: -129.206 Base-Backbone interact. energy: 1.236 local terms energy: -138.014090 where: bonds (distance) C4'-P energy: -26.366 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -38.718 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: 210 Temperature: 1.250000 Total energy: -439.243550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.243550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.243550 (E_RNA) where: Base-Base interactions energy: -302.686 where: short stacking energy: -125.381 Base-Backbone interact. energy: -2.158 local terms energy: -134.399396 where: bonds (distance) C4'-P energy: -23.220 bonds (distance) P-C4' energy: -18.789 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -407.813610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.813610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.813610 (E_RNA) where: Base-Base interactions energy: -294.124 where: short stacking energy: -121.433 Base-Backbone interact. energy: -0.810 local terms energy: -112.879499 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -22.636 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -22.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -165.164330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.164330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.164330 (E_RNA) where: Base-Base interactions energy: -84.544 where: short stacking energy: -57.249 Base-Backbone interact. energy: -0.143 local terms energy: -80.477117 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -22.420 flat angles C4'-P-C4' energy: -11.786 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -1.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -582.323281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.323281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.323281 (E_RNA) where: Base-Base interactions energy: -409.026 where: short stacking energy: -174.123 Base-Backbone interact. energy: -0.587 local terms energy: -172.710478 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -585.115259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.115259 (E_RNA) where: Base-Base interactions energy: -412.935 where: short stacking energy: -180.428 Base-Backbone interact. energy: -1.228 local terms energy: -170.951378 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -28.351 tors. eta vs tors. theta energy: -48.026 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: 211 Temperature: 1.000000 Total energy: -579.164288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.164288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.164288 (E_RNA) where: Base-Base interactions energy: -406.063 where: short stacking energy: -170.652 Base-Backbone interact. energy: -0.475 local terms energy: -172.626226 where: bonds (distance) C4'-P energy: -26.110 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -37.361 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -50.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -529.883111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.883111 (E_RNA) where: Base-Base interactions energy: -380.927 where: short stacking energy: -157.100 Base-Backbone interact. energy: -0.026 local terms energy: -148.930005 where: bonds (distance) C4'-P energy: -32.969 bonds (distance) P-C4' energy: -25.700 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -15.799 tors. eta vs tors. theta energy: -43.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -552.009158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.009158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009158 (E_RNA) where: Base-Base interactions energy: -398.713 where: short stacking energy: -163.563 Base-Backbone interact. energy: -0.422 local terms energy: -152.874392 where: bonds (distance) C4'-P energy: -24.120 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -36.284 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -496.286157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.286157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.286157 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -144.841 Base-Backbone interact. energy: -0.779 local terms energy: -138.893008 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -41.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -458.847420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.847420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.847420 (E_RNA) where: Base-Base interactions energy: -311.625 where: short stacking energy: -120.279 Base-Backbone interact. energy: -1.153 local terms energy: -146.070284 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -34.307 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.614 tors. eta vs tors. theta energy: -32.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -480.120140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.120140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.120140 (E_RNA) where: Base-Base interactions energy: -329.533 where: short stacking energy: -148.338 Base-Backbone interact. energy: -1.743 local terms energy: -148.843594 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -33.392 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -34.912 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: 211 Temperature: 1.300000 Total energy: -392.095700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.095700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.095700 (E_RNA) where: Base-Base interactions energy: -278.700 where: short stacking energy: -109.278 Base-Backbone interact. energy: 3.514 local terms energy: -116.909349 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -23.264 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -25.257 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -161.500098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.500098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.500098 (E_RNA) where: Base-Base interactions energy: -61.147 where: short stacking energy: -50.229 Base-Backbone interact. energy: -0.598 local terms energy: -99.754567 where: bonds (distance) C4'-P energy: -27.901 bonds (distance) P-C4' energy: -33.493 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -10.521 tors. eta vs tors. theta energy: -2.620 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: 8 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.355678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.355678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.355678 (E_RNA) where: Base-Base interactions energy: -419.754 where: short stacking energy: -180.734 Base-Backbone interact. energy: 0.206 local terms energy: -184.807926 where: bonds (distance) C4'-P energy: -31.383 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -40.185 flat angles P-C4'-P energy: -25.578 tors. eta vs tors. theta energy: -52.033 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -577.691730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.691730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.691730 (E_RNA) where: Base-Base interactions energy: -408.807 where: short stacking energy: -170.736 Base-Backbone interact. energy: 0.858 local terms energy: -169.742847 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -36.671 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -48.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -574.146272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.146272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.146272 (E_RNA) where: Base-Base interactions energy: -409.503 where: short stacking energy: -186.563 Base-Backbone interact. energy: 0.590 local terms energy: -165.232991 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -39.831 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -51.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -532.280902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.280902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.280902 (E_RNA) where: Base-Base interactions energy: -358.487 where: short stacking energy: -143.978 Base-Backbone interact. energy: 0.247 local terms energy: -174.040695 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -38.302 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -43.534 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: 2 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -536.998194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.998194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.998194 (E_RNA) where: Base-Base interactions energy: -383.011 where: short stacking energy: -159.379 Base-Backbone interact. energy: 1.372 local terms energy: -155.359116 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -31.234 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -42.638 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: 6, replica: 10 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -495.956601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.956601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.956601 (E_RNA) where: Base-Base interactions energy: -345.477 where: short stacking energy: -140.672 Base-Backbone interact. energy: -0.361 local terms energy: -150.118302 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -29.439 flat angles C4'-P-C4' energy: -37.063 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -35.381 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -475.240538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.240538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.240538 (E_RNA) where: Base-Base interactions energy: -318.259 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.063 local terms energy: -156.918283 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -41.211 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: 212 Temperature: 1.250000 Total energy: -464.041621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.041621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.041621 (E_RNA) where: Base-Base interactions energy: -312.519 where: short stacking energy: -132.441 Base-Backbone interact. energy: 0.551 local terms energy: -152.074297 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -30.901 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -40.138 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: 6 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -378.687741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.687741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.687741 (E_RNA) where: Base-Base interactions energy: -275.979 where: short stacking energy: -112.014 Base-Backbone interact. energy: -1.238 local terms energy: -101.470277 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -18.397 flat angles C4'-P-C4' energy: -22.597 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -28.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -146.788284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.788284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.788284 (E_RNA) where: Base-Base interactions energy: -48.199 where: short stacking energy: -37.852 Base-Backbone interact. energy: -0.473 local terms energy: -98.116408 where: bonds (distance) C4'-P energy: -25.399 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -30.579 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: 2.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -589.518052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.518052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.518052 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -177.092 Base-Backbone interact. energy: -0.029 local terms energy: -183.082234 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -36.206 flat angles C4'-P-C4' energy: -40.137 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -50.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -585.507231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.507231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.507231 (E_RNA) where: Base-Base interactions energy: -410.148 where: short stacking energy: -180.642 Base-Backbone interact. energy: -0.403 local terms energy: -174.956390 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -39.590 flat angles P-C4'-P energy: -24.999 tors. eta vs tors. theta energy: -48.967 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -568.008764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.008764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.008764 (E_RNA) where: Base-Base interactions energy: -401.751 where: short stacking energy: -188.381 Base-Backbone interact. energy: -0.069 local terms energy: -166.188776 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -48.866 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: 2 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -555.673789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.673789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673789 (E_RNA) where: Base-Base interactions energy: -394.945 where: short stacking energy: -170.618 Base-Backbone interact. energy: -0.410 local terms energy: -160.318505 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -29.730 flat angles C4'-P-C4' energy: -35.193 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -40.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -534.104528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.104528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.104528 (E_RNA) where: Base-Base interactions energy: -372.676 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.117 local terms energy: -161.311905 where: bonds (distance) C4'-P energy: -31.332 bonds (distance) P-C4' energy: -29.277 flat angles C4'-P-C4' energy: -34.796 flat angles P-C4'-P energy: -19.579 tors. eta vs tors. theta energy: -46.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -511.907547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.907547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.907547 (E_RNA) where: Base-Base interactions energy: -358.138 where: short stacking energy: -156.323 Base-Backbone interact. energy: 0.154 local terms energy: -153.923360 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -27.812 flat angles C4'-P-C4' energy: -34.079 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -476.708901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.708901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.708901 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -139.784 Base-Backbone interact. energy: -1.512 local terms energy: -141.378278 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -36.331 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -33.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -468.208368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.208368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.208368 (E_RNA) where: Base-Base interactions energy: -324.734 where: short stacking energy: -142.093 Base-Backbone interact. energy: -0.457 local terms energy: -143.017259 where: bonds (distance) C4'-P energy: -29.992 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -17.091 tors. eta vs tors. theta energy: -40.130 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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -400.177741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.177741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.177741 (E_RNA) where: Base-Base interactions energy: -270.470 where: short stacking energy: -107.429 Base-Backbone interact. energy: -0.428 local terms energy: -129.279319 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -16.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -155.706598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.706598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.706598 (E_RNA) where: Base-Base interactions energy: -68.861 where: short stacking energy: -58.080 Base-Backbone interact. energy: -0.985 local terms energy: -85.860528 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -9.349 tors. eta vs tors. theta energy: -2.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -607.396116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.396116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.396116 (E_RNA) where: Base-Base interactions energy: -428.291 where: short stacking energy: -180.153 Base-Backbone interact. energy: -0.799 local terms energy: -178.305601 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -32.575 tors. eta vs tors. theta energy: -49.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -569.988391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.988391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.988391 (E_RNA) where: Base-Base interactions energy: -394.903 where: short stacking energy: -171.822 Base-Backbone interact. energy: -1.320 local terms energy: -173.765382 where: bonds (distance) C4'-P energy: -29.560 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -26.908 tors. eta vs tors. theta energy: -49.692 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: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -553.868047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.868047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.868047 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -165.602 Base-Backbone interact. energy: 1.973 local terms energy: -161.136556 where: bonds (distance) C4'-P energy: -28.271 bonds (distance) P-C4' energy: -32.712 flat angles C4'-P-C4' energy: -38.744 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -555.017445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.017445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.017445 (E_RNA) where: Base-Base interactions energy: -399.757 where: short stacking energy: -159.821 Base-Backbone interact. energy: -0.786 local terms energy: -154.474133 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -524.320758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.320758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.320758 (E_RNA) where: Base-Base interactions energy: -361.804 where: short stacking energy: -150.640 Base-Backbone interact. energy: -0.495 local terms energy: -162.022472 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -41.249 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: 214 Temperature: 1.150000 Total energy: -490.444164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.444164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.444164 (E_RNA) where: Base-Base interactions energy: -343.511 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.360 local terms energy: -146.573403 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -29.481 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -463.514314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.514314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.514314 (E_RNA) where: Base-Base interactions energy: -321.553 where: short stacking energy: -134.074 Base-Backbone interact. energy: -0.040 local terms energy: -141.920810 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -22.683 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -35.471 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: 4 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -457.873350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.873350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.873350 (E_RNA) where: Base-Base interactions energy: -307.767 where: short stacking energy: -132.385 Base-Backbone interact. energy: -0.511 local terms energy: -149.595243 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -14.571 tors. eta vs tors. theta energy: -39.303 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -391.120510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.120510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.120510 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -102.461 Base-Backbone interact. energy: -0.817 local terms energy: -127.585574 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -22.565 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: 10, replica: 1 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -165.928448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.928448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.928448 (E_RNA) where: Base-Base interactions energy: -74.745 where: short stacking energy: -47.283 Base-Backbone interact. energy: -0.619 local terms energy: -90.565418 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -4.995 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: 5 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -585.315597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.315597 (E_RNA) where: Base-Base interactions energy: -407.561 where: short stacking energy: -174.602 Base-Backbone interact. energy: -1.576 local terms energy: -176.178031 where: bonds (distance) C4'-P energy: -33.717 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -34.949 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -49.348 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: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -575.398412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.398412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.398412 (E_RNA) where: Base-Base interactions energy: -410.055 where: short stacking energy: -163.649 Base-Backbone interact. energy: -0.076 local terms energy: -165.267337 where: bonds (distance) C4'-P energy: -32.582 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -43.649 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: 8 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -576.830489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.830489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.830489 (E_RNA) where: Base-Base interactions energy: -403.020 where: short stacking energy: -174.551 Base-Backbone interact. energy: -1.428 local terms energy: -172.382188 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -35.090 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -45.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -534.547999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.547999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.547999 (E_RNA) where: Base-Base interactions energy: -366.975 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.064 local terms energy: -167.508459 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -35.776 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -40.366 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: 2 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -540.562991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.562991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.562991 (E_RNA) where: Base-Base interactions energy: -380.548 where: short stacking energy: -169.550 Base-Backbone interact. energy: -1.409 local terms energy: -158.606154 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -26.920 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -478.599065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.599065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.599065 (E_RNA) where: Base-Base interactions energy: -342.113 where: short stacking energy: -150.156 Base-Backbone interact. energy: -0.261 local terms energy: -136.224898 where: bonds (distance) C4'-P energy: -22.223 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -34.286 flat angles P-C4'-P energy: -17.303 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -476.452605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.452605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.452605 (E_RNA) where: Base-Base interactions energy: -332.778 where: short stacking energy: -147.696 Base-Backbone interact. energy: -0.012 local terms energy: -143.663169 where: bonds (distance) C4'-P energy: -24.355 bonds (distance) P-C4' energy: -28.382 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -43.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -434.517216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.517216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.517216 (E_RNA) where: Base-Base interactions energy: -306.809 where: short stacking energy: -122.043 Base-Backbone interact. energy: -0.088 local terms energy: -127.620220 where: bonds (distance) C4'-P energy: -28.370 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -24.239 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -30.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -369.916807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.916807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.916807 (E_RNA) where: Base-Base interactions energy: -266.667 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.874 local terms energy: -102.375757 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -26.321 flat angles C4'-P-C4' energy: -15.085 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -18.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -186.082230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.082230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.082230 (E_RNA) where: Base-Base interactions energy: -87.776 where: short stacking energy: -61.669 Base-Backbone interact. energy: 3.718 local terms energy: -102.024749 where: bonds (distance) C4'-P energy: -25.525 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -3.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -588.422482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.422482 (E_RNA) where: Base-Base interactions energy: -419.783 where: short stacking energy: -182.981 Base-Backbone interact. energy: -0.569 local terms energy: -168.069992 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -52.120 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: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -574.293328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293328 (E_RNA) where: Base-Base interactions energy: -408.475 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.046 local terms energy: -165.771559 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -38.267 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: 7 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -548.220016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.220016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.220016 (E_RNA) where: Base-Base interactions energy: -388.347 where: short stacking energy: -166.884 Base-Backbone interact. energy: -0.382 local terms energy: -159.490339 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -38.476 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -39.574 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: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -565.973329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.973329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.973329 (E_RNA) where: Base-Base interactions energy: -404.702 where: short stacking energy: -175.090 Base-Backbone interact. energy: -1.560 local terms energy: -159.711543 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -30.099 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -46.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -538.506009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.506009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.506009 (E_RNA) where: Base-Base interactions energy: -377.055 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.106 local terms energy: -161.344648 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -34.922 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -23.939 tors. eta vs tors. theta energy: -41.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -477.648932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.648932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.648932 (E_RNA) where: Base-Base interactions energy: -334.887 where: short stacking energy: -142.572 Base-Backbone interact. energy: 0.010 local terms energy: -142.772523 where: bonds (distance) C4'-P energy: -28.631 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -12.083 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -466.240515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.240515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.240515 (E_RNA) where: Base-Base interactions energy: -325.045 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.490 local terms energy: -140.705329 where: bonds (distance) C4'-P energy: -22.551 bonds (distance) P-C4' energy: -28.696 flat angles C4'-P-C4' energy: -24.145 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -41.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -458.430461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.430461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.430461 (E_RNA) where: Base-Base interactions energy: -313.422 where: short stacking energy: -138.268 Base-Backbone interact. energy: -0.087 local terms energy: -144.921500 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -32.800 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -42.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -391.015069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015069 (E_RNA) where: Base-Base interactions energy: -261.546 where: short stacking energy: -116.112 Base-Backbone interact. energy: -0.027 local terms energy: -129.442134 where: bonds (distance) C4'-P energy: -21.691 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -30.308 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -28.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -189.219551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.219551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.219551 (E_RNA) where: Base-Base interactions energy: -93.242 where: short stacking energy: -63.722 Base-Backbone interact. energy: -1.270 local terms energy: -94.707216 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -21.044 flat angles P-C4'-P energy: -11.556 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: 1, replica: 5 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -603.197156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.197156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.197156 (E_RNA) where: Base-Base interactions energy: -424.843 where: short stacking energy: -184.342 Base-Backbone interact. energy: -2.538 local terms energy: -175.815975 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -31.737 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -48.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -578.194256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.194256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.194256 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -178.720 Base-Backbone interact. energy: -0.489 local terms energy: -159.866517 where: bonds (distance) C4'-P energy: -22.875 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -37.277 flat angles P-C4'-P energy: -23.097 tors. eta vs tors. theta energy: -47.231 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: 7 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -556.548157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.548157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.548157 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -171.281 Base-Backbone interact. energy: -0.784 local terms energy: -159.264628 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -35.931 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -47.918 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: 2 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -552.433327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.433327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.433327 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -175.730 Base-Backbone interact. energy: -0.722 local terms energy: -158.555512 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -22.417 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -46.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -552.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.043919 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -177.360 Base-Backbone interact. energy: -0.123 local terms energy: -163.529406 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -28.198 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -25.004 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -458.196706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.196706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.196706 (E_RNA) where: Base-Base interactions energy: -314.157 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.086 local terms energy: -143.953636 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -38.815 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: 217 Temperature: 1.200000 Total energy: -467.052160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.052160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.052160 (E_RNA) where: Base-Base interactions energy: -331.515 where: short stacking energy: -135.081 Base-Backbone interact. energy: -0.271 local terms energy: -135.266018 where: bonds (distance) C4'-P energy: -29.752 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -34.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -463.384778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.384778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.384778 (E_RNA) where: Base-Base interactions energy: -333.385 where: short stacking energy: -137.273 Base-Backbone interact. energy: -0.122 local terms energy: -129.877945 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -13.016 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -36.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -342.743783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.743783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.743783 (E_RNA) where: Base-Base interactions energy: -236.937 where: short stacking energy: -112.052 Base-Backbone interact. energy: -1.076 local terms energy: -104.731425 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -22.870 flat angles P-C4'-P energy: -15.060 tors. eta vs tors. theta energy: -21.159 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: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -139.287317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.287317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.287317 (E_RNA) where: Base-Base interactions energy: -53.201 where: short stacking energy: -52.878 Base-Backbone interact. energy: -0.423 local terms energy: -85.662503 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -25.707 flat angles P-C4'-P energy: -7.180 tors. eta vs tors. theta energy: -1.671 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: 1, replica: 5 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -606.419568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.419568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.419568 (E_RNA) where: Base-Base interactions energy: -429.861 where: short stacking energy: -186.582 Base-Backbone interact. energy: -0.406 local terms energy: -176.152667 where: bonds (distance) C4'-P energy: -32.674 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -32.557 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -50.817 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: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -572.377541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.377541 (E_RNA) where: Base-Base interactions energy: -403.979 where: short stacking energy: -176.809 Base-Backbone interact. energy: -0.123 local terms energy: -168.275413 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -41.916 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: 7 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -552.427970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427970 (E_RNA) where: Base-Base interactions energy: -389.904 where: short stacking energy: -162.744 Base-Backbone interact. energy: -0.066 local terms energy: -162.457370 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -46.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -543.675147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.675147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.675147 (E_RNA) where: Base-Base interactions energy: -389.113 where: short stacking energy: -168.476 Base-Backbone interact. energy: -0.110 local terms energy: -154.451941 where: bonds (distance) C4'-P energy: -30.219 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -35.304 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -40.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -541.823595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.823595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823595 (E_RNA) where: Base-Base interactions energy: -377.346 where: short stacking energy: -168.848 Base-Backbone interact. energy: -0.470 local terms energy: -164.007682 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -46.745 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -456.924463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.924463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.924463 (E_RNA) where: Base-Base interactions energy: -303.287 where: short stacking energy: -131.078 Base-Backbone interact. energy: -0.178 local terms energy: -153.459417 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -31.068 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -31.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -479.221572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.221572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.221572 (E_RNA) where: Base-Base interactions energy: -349.846 where: short stacking energy: -138.289 Base-Backbone interact. energy: 1.446 local terms energy: -130.821082 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -24.998 flat angles C4'-P-C4' energy: -25.916 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -35.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -450.393339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.393339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.393339 (E_RNA) where: Base-Base interactions energy: -324.435 where: short stacking energy: -127.813 Base-Backbone interact. energy: -0.282 local terms energy: -125.675426 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -21.058 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -31.681 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: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -367.798488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.798488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.798488 (E_RNA) where: Base-Base interactions energy: -240.385 where: short stacking energy: -107.456 Base-Backbone interact. energy: -0.788 local terms energy: -126.625490 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -28.939 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: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -211.530890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.530890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.530890 (E_RNA) where: Base-Base interactions energy: -112.209 where: short stacking energy: -57.270 Base-Backbone interact. energy: 0.277 local terms energy: -99.599312 where: bonds (distance) C4'-P energy: -32.708 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -10.974 tors. eta vs tors. theta energy: -1.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -587.384008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.384008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.384008 (E_RNA) where: Base-Base interactions energy: -416.832 where: short stacking energy: -181.740 Base-Backbone interact. energy: -0.172 local terms energy: -170.380012 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -30.367 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -29.281 tors. eta vs tors. theta energy: -48.072 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: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -579.298355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.298355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298355 (E_RNA) where: Base-Base interactions energy: -411.729 where: short stacking energy: -175.523 Base-Backbone interact. energy: -0.896 local terms energy: -166.673788 where: bonds (distance) C4'-P energy: -32.898 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -32.655 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -47.758 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: 7 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -552.773313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.773313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.773313 (E_RNA) where: Base-Base interactions energy: -383.041 where: short stacking energy: -159.050 Base-Backbone interact. energy: -0.807 local terms energy: -168.925528 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -37.657 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -44.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -542.982304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.982304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.982304 (E_RNA) where: Base-Base interactions energy: -371.298 where: short stacking energy: -165.344 Base-Backbone interact. energy: -0.722 local terms energy: -170.962848 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -34.875 flat angles C4'-P-C4' energy: -37.628 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -46.819 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: 8 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -547.909868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.909868 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -163.452 Base-Backbone interact. energy: -0.085 local terms energy: -164.566935 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -43.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -495.097952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.097952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.097952 (E_RNA) where: Base-Base interactions energy: -351.864 where: short stacking energy: -138.708 Base-Backbone interact. energy: -0.794 local terms energy: -142.440343 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -38.652 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: 7, replica: 4 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -459.213606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.213606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.213606 (E_RNA) where: Base-Base interactions energy: -316.116 where: short stacking energy: -137.669 Base-Backbone interact. energy: -0.031 local terms energy: -143.066186 where: bonds (distance) C4'-P energy: -27.260 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -38.042 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: 9 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -459.246398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.246398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.246398 (E_RNA) where: Base-Base interactions energy: -319.449 where: short stacking energy: -136.023 Base-Backbone interact. energy: 0.781 local terms energy: -140.577616 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -35.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -396.005653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.005653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.005653 (E_RNA) where: Base-Base interactions energy: -258.639 where: short stacking energy: -112.880 Base-Backbone interact. energy: -0.900 local terms energy: -136.466616 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.830 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.168 tors. eta vs tors. theta energy: -24.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -233.302271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.302271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.302271 (E_RNA) where: Base-Base interactions energy: -121.491 where: short stacking energy: -50.385 Base-Backbone interact. energy: -2.261 local terms energy: -109.549931 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -9.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -588.954255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.954255 (E_RNA) where: Base-Base interactions energy: -412.326 where: short stacking energy: -178.378 Base-Backbone interact. energy: -1.853 local terms energy: -174.775388 where: bonds (distance) C4'-P energy: -31.508 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -36.962 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -48.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -591.925892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.925892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.925892 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -174.113 Base-Backbone interact. energy: -0.022 local terms energy: -169.577955 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -47.895 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -565.286715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286715 (E_RNA) where: Base-Base interactions energy: -402.797 where: short stacking energy: -173.990 Base-Backbone interact. energy: -0.043 local terms energy: -162.447567 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -36.344 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -46.283 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: 7 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -535.686786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.686786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.686786 (E_RNA) where: Base-Base interactions energy: -380.197 where: short stacking energy: -149.438 Base-Backbone interact. energy: -0.501 local terms energy: -154.988589 where: bonds (distance) C4'-P energy: -22.179 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -42.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -497.343432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.343432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.343432 (E_RNA) where: Base-Base interactions energy: -351.898 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.861 local terms energy: -144.584654 where: bonds (distance) C4'-P energy: -22.904 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -36.086 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: 220 Temperature: 1.150000 Total energy: -541.254746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.254746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.254746 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -163.578 Base-Backbone interact. energy: -0.225 local terms energy: -149.596050 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -32.319 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -44.523 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: 4 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -457.205135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.205135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.205135 (E_RNA) where: Base-Base interactions energy: -316.771 where: short stacking energy: -154.156 Base-Backbone interact. energy: -0.229 local terms energy: -140.204203 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -27.185 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.948 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: 220 Temperature: 1.250000 Total energy: -448.647867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.647867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.647867 (E_RNA) where: Base-Base interactions energy: -314.315 where: short stacking energy: -129.709 Base-Backbone interact. energy: -0.600 local terms energy: -133.732966 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -17.437 tors. eta vs tors. theta energy: -36.025 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: 9, replica: 6 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -428.653287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.653287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.653287 (E_RNA) where: Base-Base interactions energy: -297.141 where: short stacking energy: -120.655 Base-Backbone interact. energy: 0.071 local terms energy: -131.583247 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -192.730575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.730575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.730575 (E_RNA) where: Base-Base interactions energy: -103.118 where: short stacking energy: -46.585 Base-Backbone interact. energy: 3.629 local terms energy: -93.242145 where: bonds (distance) C4'-P energy: -25.263 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: 1.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -589.399389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.399389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399389 (E_RNA) where: Base-Base interactions energy: -417.586 where: short stacking energy: -177.699 Base-Backbone interact. energy: -1.248 local terms energy: -170.565701 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -31.886 flat angles C4'-P-C4' energy: -34.681 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -44.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -597.590653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.590653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.590653 (E_RNA) where: Base-Base interactions energy: -418.926 where: short stacking energy: -177.722 Base-Backbone interact. energy: 0.194 local terms energy: -178.858924 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -32.924 flat angles C4'-P-C4' energy: -37.816 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -558.984075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.984075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.984075 (E_RNA) where: Base-Base interactions energy: -382.168 where: short stacking energy: -161.791 Base-Backbone interact. energy: -1.200 local terms energy: -175.616019 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -32.299 flat angles C4'-P-C4' energy: -37.782 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -46.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -505.003906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.003906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.003906 (E_RNA) where: Base-Base interactions energy: -356.025 where: short stacking energy: -153.187 Base-Backbone interact. energy: -2.394 local terms energy: -146.584908 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -33.553 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -43.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -514.004546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.004546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.004546 (E_RNA) where: Base-Base interactions energy: -367.752 where: short stacking energy: -149.828 Base-Backbone interact. energy: -0.272 local terms energy: -145.980355 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -32.520 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -14.696 tors. eta vs tors. theta energy: -39.631 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: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -531.579314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.579314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.579314 (E_RNA) where: Base-Base interactions energy: -373.916 where: short stacking energy: -162.706 Base-Backbone interact. energy: 0.383 local terms energy: -158.046541 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -43.630 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: 4 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -449.086809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.086809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.086809 (E_RNA) where: Base-Base interactions energy: -309.246 where: short stacking energy: -134.742 Base-Backbone interact. energy: -0.195 local terms energy: -139.645482 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -17.935 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -37.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -466.445254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.445254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.445254 (E_RNA) where: Base-Base interactions energy: -329.489 where: short stacking energy: -133.142 Base-Backbone interact. energy: 0.618 local terms energy: -137.574795 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -29.024 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -31.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -388.978674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.978674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.978674 (E_RNA) where: Base-Base interactions energy: -266.203 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.862 local terms energy: -121.913991 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -18.743 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -196.542200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.542200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.542200 (E_RNA) where: Base-Base interactions energy: -100.372 where: short stacking energy: -57.923 Base-Backbone interact. energy: -0.482 local terms energy: -95.687692 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -35.038 flat angles C4'-P-C4' energy: -23.599 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: 4.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -602.368416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.368416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.368416 (E_RNA) where: Base-Base interactions energy: -432.974 where: short stacking energy: -169.407 Base-Backbone interact. energy: -0.042 local terms energy: -169.352744 where: bonds (distance) C4'-P energy: -28.988 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -32.723 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -591.115803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.115803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.115803 (E_RNA) where: Base-Base interactions energy: -410.597 where: short stacking energy: -172.642 Base-Backbone interact. energy: -0.886 local terms energy: -179.632832 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -48.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -566.977162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.977162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.977162 (E_RNA) where: Base-Base interactions energy: -403.301 where: short stacking energy: -176.926 Base-Backbone interact. energy: -0.440 local terms energy: -163.236454 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -34.060 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -48.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -492.713572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.713572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.713572 (E_RNA) where: Base-Base interactions energy: -332.548 where: short stacking energy: -153.846 Base-Backbone interact. energy: -1.804 local terms energy: -158.361988 where: bonds (distance) C4'-P energy: -35.142 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -40.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -535.952029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.952029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.952029 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.219 local terms energy: -163.739292 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -34.623 flat angles C4'-P-C4' energy: -29.579 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -47.223 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: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -513.762531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.762531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.762531 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -135.619 Base-Backbone interact. energy: -0.347 local terms energy: -154.204466 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -29.340 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -45.111 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: 9 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -476.768050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.768050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.768050 (E_RNA) where: Base-Base interactions energy: -330.505 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.662 local terms energy: -145.600741 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.625 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: 222 Temperature: 1.250000 Total energy: -453.067629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.067629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.067629 (E_RNA) where: Base-Base interactions energy: -324.021 where: short stacking energy: -134.964 Base-Backbone interact. energy: -0.283 local terms energy: -128.763941 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -34.159 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: 6 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -440.494511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.494511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.494511 (E_RNA) where: Base-Base interactions energy: -312.290 where: short stacking energy: -121.012 Base-Backbone interact. energy: -0.982 local terms energy: -127.222379 where: bonds (distance) C4'-P energy: -26.083 bonds (distance) P-C4' energy: -23.539 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -32.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -259.189078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.189078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.189078 (E_RNA) where: Base-Base interactions energy: -155.862 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.607 local terms energy: -103.934808 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -5.407 tors. eta vs tors. theta energy: -10.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -607.316759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316759 (E_RNA) where: Base-Base interactions energy: -427.154 where: short stacking energy: -188.583 Base-Backbone interact. energy: -0.135 local terms energy: -180.028032 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -35.591 flat angles P-C4'-P energy: -27.021 tors. eta vs tors. theta energy: -51.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -578.697032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.697032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.697032 (E_RNA) where: Base-Base interactions energy: -406.821 where: short stacking energy: -168.819 Base-Backbone interact. energy: -1.708 local terms energy: -170.168650 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -28.633 tors. eta vs tors. theta energy: -42.943 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: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -551.800822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.800822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.800822 (E_RNA) where: Base-Base interactions energy: -387.736 where: short stacking energy: -171.402 Base-Backbone interact. energy: -0.687 local terms energy: -163.377576 where: bonds (distance) C4'-P energy: -27.660 bonds (distance) P-C4' energy: -27.182 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -49.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -563.518785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.518785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.518785 (E_RNA) where: Base-Base interactions energy: -386.502 where: short stacking energy: -178.144 Base-Backbone interact. energy: -1.872 local terms energy: -175.144254 where: bonds (distance) C4'-P energy: -34.212 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -502.260801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.260801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.260801 (E_RNA) where: Base-Base interactions energy: -358.354 where: short stacking energy: -149.402 Base-Backbone interact. energy: -1.306 local terms energy: -142.600442 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -40.278 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: 9 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -469.572081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.572081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.572081 (E_RNA) where: Base-Base interactions energy: -324.761 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.244 local terms energy: -144.567627 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -31.269 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -519.606504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.606504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.606504 (E_RNA) where: Base-Base interactions energy: -368.020 where: short stacking energy: -158.750 Base-Backbone interact. energy: -0.119 local terms energy: -151.467286 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -36.335 flat angles P-C4'-P energy: -25.752 tors. eta vs tors. theta energy: -41.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -436.276582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.276582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.276582 (E_RNA) where: Base-Base interactions energy: -301.557 where: short stacking energy: -127.476 Base-Backbone interact. energy: -0.552 local terms energy: -134.167172 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -33.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -420.795741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.795741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.795741 (E_RNA) where: Base-Base interactions energy: -291.320 where: short stacking energy: -101.675 Base-Backbone interact. energy: 0.147 local terms energy: -129.622806 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -29.060 flat angles C4'-P-C4' energy: -27.710 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -25.804 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -259.389428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.389428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.389428 (E_RNA) where: Base-Base interactions energy: -156.264 where: short stacking energy: -68.704 Base-Backbone interact. energy: -0.879 local terms energy: -102.246033 where: bonds (distance) C4'-P energy: -28.906 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -13.917 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: 1, replica: 5 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -609.775484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.775484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.775484 (E_RNA) where: Base-Base interactions energy: -439.058 where: short stacking energy: -191.102 Base-Backbone interact. energy: -0.876 local terms energy: -169.840754 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -35.051 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -49.678 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: 224 Temperature: 0.950000 Total energy: -566.015462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.015462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.015462 (E_RNA) where: Base-Base interactions energy: -404.565 where: short stacking energy: -164.536 Base-Backbone interact. energy: -0.560 local terms energy: -160.889790 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -34.799 flat angles C4'-P-C4' energy: -34.724 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -39.464 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: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -559.695090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.695090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.695090 (E_RNA) where: Base-Base interactions energy: -390.428 where: short stacking energy: -165.826 Base-Backbone interact. energy: -1.159 local terms energy: -168.107964 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -42.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -551.845850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.845850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.845850 (E_RNA) where: Base-Base interactions energy: -389.453 where: short stacking energy: -172.009 Base-Backbone interact. energy: -0.608 local terms energy: -161.784813 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -29.774 tors. eta vs tors. theta energy: -50.521 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: 10 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -501.323552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.323552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.323552 (E_RNA) where: Base-Base interactions energy: -341.546 where: short stacking energy: -141.499 Base-Backbone interact. energy: -0.210 local terms energy: -159.568013 where: bonds (distance) C4'-P energy: -34.027 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -33.498 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -488.126641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.126641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.126641 (E_RNA) where: Base-Base interactions energy: -333.450 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.508 local terms energy: -154.169070 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -22.687 tors. eta vs tors. theta energy: -42.996 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: 7 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -496.434409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.434409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.434409 (E_RNA) where: Base-Base interactions energy: -356.978 where: short stacking energy: -151.325 Base-Backbone interact. energy: -0.096 local terms energy: -139.360058 where: bonds (distance) C4'-P energy: -32.156 bonds (distance) P-C4' energy: -20.499 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -14.282 tors. eta vs tors. theta energy: -43.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -414.496999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.496999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.496999 (E_RNA) where: Base-Base interactions energy: -286.903 where: short stacking energy: -129.625 Base-Backbone interact. energy: 0.136 local terms energy: -127.730615 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -33.681 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -16.870 tors. eta vs tors. theta energy: -29.546 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: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -407.539894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.539894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.539894 (E_RNA) where: Base-Base interactions energy: -286.072 where: short stacking energy: -124.238 Base-Backbone interact. energy: -1.087 local terms energy: -120.380977 where: bonds (distance) C4'-P energy: -13.351 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -37.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -269.711413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.711413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.711413 (E_RNA) where: Base-Base interactions energy: -171.067 where: short stacking energy: -79.536 Base-Backbone interact. energy: -0.385 local terms energy: -98.260273 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -5.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -617.947756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.947756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.947756 (E_RNA) where: Base-Base interactions energy: -451.479 where: short stacking energy: -180.397 Base-Backbone interact. energy: -0.197 local terms energy: -166.271202 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -31.926 flat angles C4'-P-C4' energy: -34.940 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -49.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -565.468870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.468870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.468870 (E_RNA) where: Base-Base interactions energy: -401.247 where: short stacking energy: -170.781 Base-Backbone interact. energy: -0.157 local terms energy: -164.064955 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -47.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -563.493431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.493431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493431 (E_RNA) where: Base-Base interactions energy: -396.968 where: short stacking energy: -165.443 Base-Backbone interact. energy: -0.582 local terms energy: -165.943552 where: bonds (distance) C4'-P energy: -31.195 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -46.459 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: 8 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -559.147510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.147510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147510 (E_RNA) where: Base-Base interactions energy: -388.404 where: short stacking energy: -163.561 Base-Backbone interact. energy: -0.536 local terms energy: -170.207777 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -47.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -490.844000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.844000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.844000 (E_RNA) where: Base-Base interactions energy: -338.900 where: short stacking energy: -137.043 Base-Backbone interact. energy: -1.112 local terms energy: -150.831444 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -511.054682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.054682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.054682 (E_RNA) where: Base-Base interactions energy: -364.534 where: short stacking energy: -157.289 Base-Backbone interact. energy: -1.322 local terms energy: -145.198544 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -22.183 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -44.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -461.047869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.047869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.047869 (E_RNA) where: Base-Base interactions energy: -313.683 where: short stacking energy: -141.606 Base-Backbone interact. energy: -0.392 local terms energy: -146.972814 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -455.095229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.095229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.095229 (E_RNA) where: Base-Base interactions energy: -321.883 where: short stacking energy: -136.228 Base-Backbone interact. energy: -1.434 local terms energy: -131.778187 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -34.623 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: 4 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -343.731650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.731650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.731650 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -102.392 Base-Backbone interact. energy: -0.926 local terms energy: -129.053051 where: bonds (distance) C4'-P energy: -28.120 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -16.810 tors. eta vs tors. theta energy: -27.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -281.450480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.450480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.450480 (E_RNA) where: Base-Base interactions energy: -170.646 where: short stacking energy: -75.642 Base-Backbone interact. energy: -0.180 local terms energy: -110.623968 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -23.371 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -16.613 tors. eta vs tors. theta energy: -23.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -618.774836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.774836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.774836 (E_RNA) where: Base-Base interactions energy: -452.402 where: short stacking energy: -184.905 Base-Backbone interact. energy: -0.377 local terms energy: -165.995704 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -31.433 flat angles P-C4'-P energy: -22.626 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -577.453082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.453082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.453082 (E_RNA) where: Base-Base interactions energy: -408.855 where: short stacking energy: -165.139 Base-Backbone interact. energy: -1.988 local terms energy: -166.610320 where: bonds (distance) C4'-P energy: -26.464 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -29.566 tors. eta vs tors. theta energy: -44.425 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: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -560.441554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.441554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.441554 (E_RNA) where: Base-Base interactions energy: -398.838 where: short stacking energy: -185.394 Base-Backbone interact. energy: -0.233 local terms energy: -161.370763 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -49.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -543.745032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.745032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.745032 (E_RNA) where: Base-Base interactions energy: -375.444 where: short stacking energy: -152.483 Base-Backbone interact. energy: -1.671 local terms energy: -166.630042 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.930 tors. eta vs tors. theta energy: -48.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -511.259412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.259412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.259412 (E_RNA) where: Base-Base interactions energy: -363.696 where: short stacking energy: -136.294 Base-Backbone interact. energy: -0.162 local terms energy: -147.401467 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -36.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -497.449747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.449747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.449747 (E_RNA) where: Base-Base interactions energy: -343.590 where: short stacking energy: -140.620 Base-Backbone interact. energy: -1.693 local terms energy: -152.166994 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -42.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -485.579771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.579771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.579771 (E_RNA) where: Base-Base interactions energy: -352.959 where: short stacking energy: -142.438 Base-Backbone interact. energy: -0.253 local terms energy: -132.367829 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -31.043 flat angles P-C4'-P energy: -16.150 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -441.315482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.315482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.315482 (E_RNA) where: Base-Base interactions energy: -312.099 where: short stacking energy: -139.151 Base-Backbone interact. energy: 0.373 local terms energy: -129.588716 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -27.809 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -35.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -343.309175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.309175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.309175 (E_RNA) where: Base-Base interactions energy: -213.924 where: short stacking energy: -86.809 Base-Backbone interact. energy: -0.579 local terms energy: -128.806262 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -36.499 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -14.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -272.718113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.718113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.718113 (E_RNA) where: Base-Base interactions energy: -156.238 where: short stacking energy: -77.327 Base-Backbone interact. energy: -0.089 local terms energy: -116.390598 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -29.983 flat angles C4'-P-C4' energy: -20.500 flat angles P-C4'-P energy: -22.881 tors. eta vs tors. theta energy: -13.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -607.890546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.890546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.890546 (E_RNA) where: Base-Base interactions energy: -445.574 where: short stacking energy: -180.690 Base-Backbone interact. energy: -0.100 local terms energy: -162.215819 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -559.460731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.460731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.460731 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -166.204 Base-Backbone interact. energy: -0.818 local terms energy: -177.245514 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -37.743 flat angles C4'-P-C4' energy: -37.297 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -44.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -583.950110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.950110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.950110 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -184.020 Base-Backbone interact. energy: 0.154 local terms energy: -171.191374 where: bonds (distance) C4'-P energy: -28.452 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -36.763 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -46.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -552.458947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.458947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.458947 (E_RNA) where: Base-Base interactions energy: -390.267 where: short stacking energy: -165.555 Base-Backbone interact. energy: -1.961 local terms energy: -160.230591 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -35.464 flat angles P-C4'-P energy: -17.496 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -531.113996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.113996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.113996 (E_RNA) where: Base-Base interactions energy: -376.952 where: short stacking energy: -142.508 Base-Backbone interact. energy: -0.968 local terms energy: -153.193475 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.061 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: 227 Temperature: 1.150000 Total energy: -490.526021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.526021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.526021 (E_RNA) where: Base-Base interactions energy: -346.543 where: short stacking energy: -141.682 Base-Backbone interact. energy: 0.227 local terms energy: -144.209968 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -18.481 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -468.081298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.081298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.081298 (E_RNA) where: Base-Base interactions energy: -323.923 where: short stacking energy: -140.012 Base-Backbone interact. energy: -1.429 local terms energy: -142.729411 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -26.811 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -42.424 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: 6 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -434.338174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.338174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.338174 (E_RNA) where: Base-Base interactions energy: -295.105 where: short stacking energy: -122.765 Base-Backbone interact. energy: -0.241 local terms energy: -138.991487 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -26.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -327.276144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.276144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.276144 (E_RNA) where: Base-Base interactions energy: -208.650 where: short stacking energy: -100.852 Base-Backbone interact. energy: -0.169 local terms energy: -118.457044 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -27.676 flat angles C4'-P-C4' energy: -26.306 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -19.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -235.682355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.682355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.682355 (E_RNA) where: Base-Base interactions energy: -139.807 where: short stacking energy: -74.578 Base-Backbone interact. energy: -0.091 local terms energy: -95.784668 where: bonds (distance) C4'-P energy: -21.194 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -25.863 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -8.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -612.223523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.223523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.223523 (E_RNA) where: Base-Base interactions energy: -447.206 where: short stacking energy: -180.759 Base-Backbone interact. energy: -0.099 local terms energy: -164.917644 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -24.383 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -567.621786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621786 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -176.164 Base-Backbone interact. energy: -0.812 local terms energy: -167.865371 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -32.446 flat angles C4'-P-C4' energy: -37.038 flat angles P-C4'-P energy: -19.468 tors. eta vs tors. theta energy: -50.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -565.469186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.469186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.469186 (E_RNA) where: Base-Base interactions energy: -391.092 where: short stacking energy: -169.010 Base-Backbone interact. energy: -0.127 local terms energy: -174.249511 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -33.463 flat angles C4'-P-C4' energy: -40.003 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -46.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -544.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.760923 (E_RNA) where: Base-Base interactions energy: -390.050 where: short stacking energy: -171.768 Base-Backbone interact. energy: -0.639 local terms energy: -154.072145 where: bonds (distance) C4'-P energy: -20.754 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -46.206 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: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -533.152024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.152024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.152024 (E_RNA) where: Base-Base interactions energy: -388.265 where: short stacking energy: -145.491 Base-Backbone interact. energy: 1.794 local terms energy: -146.681082 where: bonds (distance) C4'-P energy: -29.896 bonds (distance) P-C4' energy: -32.779 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -18.614 tors. eta vs tors. theta energy: -34.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -482.791295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.791295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.791295 (E_RNA) where: Base-Base interactions energy: -317.312 where: short stacking energy: -139.827 Base-Backbone interact. energy: -1.232 local terms energy: -164.246739 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -40.917 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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -452.873029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.873029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.873029 (E_RNA) where: Base-Base interactions energy: -326.013 where: short stacking energy: -129.531 Base-Backbone interact. energy: 3.151 local terms energy: -130.010382 where: bonds (distance) C4'-P energy: -23.261 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -35.337 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: 6 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -456.845645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.845645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.845645 (E_RNA) where: Base-Base interactions energy: -334.543 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.462 local terms energy: -121.840241 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -29.360 flat angles P-C4'-P energy: -9.675 tors. eta vs tors. theta energy: -40.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -321.048968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.048968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.048968 (E_RNA) where: Base-Base interactions energy: -214.783 where: short stacking energy: -89.954 Base-Backbone interact. energy: -0.713 local terms energy: -105.553337 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -30.280 flat angles C4'-P-C4' energy: -19.444 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -6.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -254.909721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.909721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.909721 (E_RNA) where: Base-Base interactions energy: -149.420 where: short stacking energy: -72.900 Base-Backbone interact. energy: -0.354 local terms energy: -105.136269 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -6.935 tors. eta vs tors. theta energy: -15.961 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: 1, replica: 5 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -601.385880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.385880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.385880 (E_RNA) where: Base-Base interactions energy: -422.285 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.288 local terms energy: -178.812407 where: bonds (distance) C4'-P energy: -31.237 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -26.710 tors. eta vs tors. theta energy: -51.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -569.387057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.387057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.387057 (E_RNA) where: Base-Base interactions energy: -397.509 where: short stacking energy: -179.066 Base-Backbone interact. energy: -1.645 local terms energy: -170.232997 where: bonds (distance) C4'-P energy: -33.088 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -49.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -571.711787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.711787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.711787 (E_RNA) where: Base-Base interactions energy: -408.838 where: short stacking energy: -172.793 Base-Backbone interact. energy: -0.733 local terms energy: -162.141558 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -38.190 flat angles P-C4'-P energy: -18.428 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -538.032272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.032272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.032272 (E_RNA) where: Base-Base interactions energy: -378.945 where: short stacking energy: -160.488 Base-Backbone interact. energy: -1.310 local terms energy: -157.776963 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -533.514252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.514252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.514252 (E_RNA) where: Base-Base interactions energy: -380.069 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.738 local terms energy: -152.706949 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -29.165 flat angles P-C4'-P energy: -16.452 tors. eta vs tors. theta energy: -48.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -508.223825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.223825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.223825 (E_RNA) where: Base-Base interactions energy: -356.197 where: short stacking energy: -131.721 Base-Backbone interact. energy: 1.686 local terms energy: -153.712890 where: bonds (distance) C4'-P energy: -29.879 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -39.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -469.330466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.330466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.330466 (E_RNA) where: Base-Base interactions energy: -339.974 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.145 local terms energy: -129.211984 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -486.159215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.159215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.159215 (E_RNA) where: Base-Base interactions energy: -331.355 where: short stacking energy: -150.160 Base-Backbone interact. energy: -0.570 local terms energy: -154.233967 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -37.478 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -41.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -342.473864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.473864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.473864 (E_RNA) where: Base-Base interactions energy: -216.526 where: short stacking energy: -103.114 Base-Backbone interact. energy: 0.339 local terms energy: -126.286371 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -22.734 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -22.204 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -263.373969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.373969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.373969 (E_RNA) where: Base-Base interactions energy: -158.702 where: short stacking energy: -77.092 Base-Backbone interact. energy: 0.527 local terms energy: -105.198969 where: bonds (distance) C4'-P energy: -7.536 bonds (distance) P-C4' energy: -33.818 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -17.095 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: 1, replica: 5 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -589.395177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.395177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.395177 (E_RNA) where: Base-Base interactions energy: -414.540 where: short stacking energy: -186.614 Base-Backbone interact. energy: 0.342 local terms energy: -175.197448 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -35.230 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -50.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -570.084107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.084107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.084107 (E_RNA) where: Base-Base interactions energy: -395.623 where: short stacking energy: -177.052 Base-Backbone interact. energy: -0.315 local terms energy: -174.146937 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -33.236 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -564.656903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.656903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.656903 (E_RNA) where: Base-Base interactions energy: -400.089 where: short stacking energy: -167.828 Base-Backbone interact. energy: -0.081 local terms energy: -164.487359 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -26.944 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -26.077 tors. eta vs tors. theta energy: -45.683 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: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -541.735836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.735836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.735836 (E_RNA) where: Base-Base interactions energy: -366.098 where: short stacking energy: -160.791 Base-Backbone interact. energy: -0.424 local terms energy: -175.214051 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -37.247 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -45.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -518.528134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.528134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.528134 (E_RNA) where: Base-Base interactions energy: -364.352 where: short stacking energy: -148.540 Base-Backbone interact. energy: -0.520 local terms energy: -153.656303 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.231 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.469 tors. eta vs tors. theta energy: -45.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -480.182398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.182398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182398 (E_RNA) where: Base-Base interactions energy: -333.509 where: short stacking energy: -148.124 Base-Backbone interact. energy: -1.021 local terms energy: -145.652916 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -29.019 flat angles C4'-P-C4' energy: -31.438 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -42.368 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: 6 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -464.078781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.078781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.078781 (E_RNA) where: Base-Base interactions energy: -315.385 where: short stacking energy: -133.193 Base-Backbone interact. energy: 0.664 local terms energy: -149.357843 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -18.779 tors. eta vs tors. theta energy: -37.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -451.130409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.130409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.130409 (E_RNA) where: Base-Base interactions energy: -309.681 where: short stacking energy: -137.325 Base-Backbone interact. energy: -2.716 local terms energy: -138.733182 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -18.633 tors. eta vs tors. theta energy: -39.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -367.002544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.002544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.002544 (E_RNA) where: Base-Base interactions energy: -227.186 where: short stacking energy: -105.635 Base-Backbone interact. energy: -0.205 local terms energy: -139.611357 where: bonds (distance) C4'-P energy: -29.302 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -34.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -270.233238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.233238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.233238 (E_RNA) where: Base-Base interactions energy: -169.064 where: short stacking energy: -91.417 Base-Backbone interact. energy: 0.193 local terms energy: -101.362213 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -20.904 flat angles P-C4'-P energy: -15.796 tors. eta vs tors. theta energy: -14.760 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: 1, replica: 5 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -598.150728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.150728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.150728 (E_RNA) where: Base-Base interactions energy: -420.803 where: short stacking energy: -168.487 Base-Backbone interact. energy: -1.653 local terms energy: -175.694517 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -35.877 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -570.925332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925332 (E_RNA) where: Base-Base interactions energy: -395.138 where: short stacking energy: -175.971 Base-Backbone interact. energy: -0.639 local terms energy: -175.147822 where: bonds (distance) C4'-P energy: -32.304 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -27.485 tors. eta vs tors. theta energy: -48.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -565.956336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.956336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.956336 (E_RNA) where: Base-Base interactions energy: -389.702 where: short stacking energy: -170.335 Base-Backbone interact. energy: -0.782 local terms energy: -175.472953 where: bonds (distance) C4'-P energy: -29.554 bonds (distance) P-C4' energy: -28.952 flat angles C4'-P-C4' energy: -38.328 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -547.802841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.802841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.802841 (E_RNA) where: Base-Base interactions energy: -388.405 where: short stacking energy: -153.547 Base-Backbone interact. energy: -1.877 local terms energy: -157.520785 where: bonds (distance) C4'-P energy: -24.428 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -45.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -527.267657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.267657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.267657 (E_RNA) where: Base-Base interactions energy: -368.044 where: short stacking energy: -154.887 Base-Backbone interact. energy: -0.059 local terms energy: -159.164991 where: bonds (distance) C4'-P energy: -31.616 bonds (distance) P-C4' energy: -26.247 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -41.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -485.425787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.425787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.425787 (E_RNA) where: Base-Base interactions energy: -343.658 where: short stacking energy: -142.837 Base-Backbone interact. energy: -0.427 local terms energy: -141.341189 where: bonds (distance) C4'-P energy: -23.695 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.325 tors. eta vs tors. theta energy: -36.992 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: 9 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -475.241300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.241300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.241300 (E_RNA) where: Base-Base interactions energy: -335.716 where: short stacking energy: -139.467 Base-Backbone interact. energy: -0.148 local terms energy: -139.378043 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -38.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -404.171687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.171687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.171687 (E_RNA) where: Base-Base interactions energy: -274.879 where: short stacking energy: -130.196 Base-Backbone interact. energy: -0.168 local terms energy: -129.125248 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -30.540 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -29.051 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: 231 Temperature: 1.300000 Total energy: -350.011163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.011163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.011163 (E_RNA) where: Base-Base interactions energy: -219.142 where: short stacking energy: -117.106 Base-Backbone interact. energy: -0.023 local terms energy: -130.846793 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -18.615 tors. eta vs tors. theta energy: -32.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -247.312484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.312484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.312484 (E_RNA) where: Base-Base interactions energy: -140.832 where: short stacking energy: -74.029 Base-Backbone interact. energy: 0.472 local terms energy: -106.952286 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -20.747 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -13.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -605.875649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.875649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.875649 (E_RNA) where: Base-Base interactions energy: -427.631 where: short stacking energy: -170.356 Base-Backbone interact. energy: -0.736 local terms energy: -177.508615 where: bonds (distance) C4'-P energy: -31.193 bonds (distance) P-C4' energy: -34.757 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -52.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -568.573944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.573944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.573944 (E_RNA) where: Base-Base interactions energy: -399.891 where: short stacking energy: -178.064 Base-Backbone interact. energy: -0.108 local terms energy: -168.574238 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -32.118 flat angles C4'-P-C4' energy: -36.759 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -45.586 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: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -554.407498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.407498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.407498 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.057 local terms energy: -159.713048 where: bonds (distance) C4'-P energy: -29.549 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -563.536316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.536316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.536316 (E_RNA) where: Base-Base interactions energy: -389.964 where: short stacking energy: -171.573 Base-Backbone interact. energy: -0.618 local terms energy: -172.953583 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -37.797 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -54.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -537.062686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.062686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.062686 (E_RNA) where: Base-Base interactions energy: -375.938 where: short stacking energy: -162.021 Base-Backbone interact. energy: -0.004 local terms energy: -161.120849 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.020 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -44.657 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: 6 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -478.785013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.785013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.785013 (E_RNA) where: Base-Base interactions energy: -337.534 where: short stacking energy: -149.851 Base-Backbone interact. energy: -0.810 local terms energy: -140.441207 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -29.354 flat angles P-C4'-P energy: -18.918 tors. eta vs tors. theta energy: -36.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -465.178560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.178560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.178560 (E_RNA) where: Base-Base interactions energy: -312.117 where: short stacking energy: -137.310 Base-Backbone interact. energy: 0.426 local terms energy: -153.487624 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -395.030410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.030410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.030410 (E_RNA) where: Base-Base interactions energy: -262.992 where: short stacking energy: -129.000 Base-Backbone interact. energy: -0.191 local terms energy: -131.847257 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -21.389 tors. eta vs tors. theta energy: -27.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -347.578966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.578966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.578966 (E_RNA) where: Base-Base interactions energy: -223.624 where: short stacking energy: -109.977 Base-Backbone interact. energy: -0.924 local terms energy: -123.030886 where: bonds (distance) C4'-P energy: -28.403 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -27.287 flat angles P-C4'-P energy: -10.702 tors. eta vs tors. theta energy: -31.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -258.051585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.051585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.051585 (E_RNA) where: Base-Base interactions energy: -146.668 where: short stacking energy: -72.764 Base-Backbone interact. energy: 0.345 local terms energy: -111.727882 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -22.602 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -15.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -599.056166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.056166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.056166 (E_RNA) where: Base-Base interactions energy: -430.400 where: short stacking energy: -183.489 Base-Backbone interact. energy: -0.357 local terms energy: -168.299201 where: bonds (distance) C4'-P energy: -31.892 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -36.428 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -51.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -566.748418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.748418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748418 (E_RNA) where: Base-Base interactions energy: -394.487 where: short stacking energy: -177.232 Base-Backbone interact. energy: -1.132 local terms energy: -171.128954 where: bonds (distance) C4'-P energy: -35.353 bonds (distance) P-C4' energy: -29.122 flat angles C4'-P-C4' energy: -35.286 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -47.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -546.829416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.829416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.829416 (E_RNA) where: Base-Base interactions energy: -394.681 where: short stacking energy: -160.131 Base-Backbone interact. energy: -0.142 local terms energy: -152.006817 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.862 tors. eta vs tors. theta energy: -43.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -549.207235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.207235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.207235 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -164.761 Base-Backbone interact. energy: -0.002 local terms energy: -171.766040 where: bonds (distance) C4'-P energy: -32.067 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -31.666 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -533.617736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.617736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.617736 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -163.428 Base-Backbone interact. energy: -1.035 local terms energy: -155.304621 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -25.099 flat angles P-C4'-P energy: -21.000 tors. eta vs tors. theta energy: -45.176 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: 6 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -464.250471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.250471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.250471 (E_RNA) where: Base-Base interactions energy: -321.229 where: short stacking energy: -141.811 Base-Backbone interact. energy: 0.898 local terms energy: -143.919173 where: bonds (distance) C4'-P energy: -25.445 bonds (distance) P-C4' energy: -30.180 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -35.508 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: 233 Temperature: 1.200000 Total energy: -467.000046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.000046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.000046 (E_RNA) where: Base-Base interactions energy: -317.732 where: short stacking energy: -134.261 Base-Backbone interact. energy: -0.174 local terms energy: -149.094224 where: bonds (distance) C4'-P energy: -33.292 bonds (distance) P-C4' energy: -29.643 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -11.514 tors. eta vs tors. theta energy: -41.931 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: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -430.258678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.258678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.258678 (E_RNA) where: Base-Base interactions energy: -288.548 where: short stacking energy: -121.801 Base-Backbone interact. energy: -0.335 local terms energy: -141.375696 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -28.244 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -26.569 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: 4 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -391.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.068209 (E_RNA) where: Base-Base interactions energy: -264.497 where: short stacking energy: -105.061 Base-Backbone interact. energy: -0.368 local terms energy: -126.203627 where: bonds (distance) C4'-P energy: -22.557 bonds (distance) P-C4' energy: -23.387 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -26.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -271.093777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.093777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.093777 (E_RNA) where: Base-Base interactions energy: -171.118 where: short stacking energy: -83.858 Base-Backbone interact. energy: 0.779 local terms energy: -100.755539 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -14.735 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: 1, replica: 5 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -595.888445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.888445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.888445 (E_RNA) where: Base-Base interactions energy: -410.691 where: short stacking energy: -174.081 Base-Backbone interact. energy: -0.146 local terms energy: -185.051851 where: bonds (distance) C4'-P energy: -35.967 bonds (distance) P-C4' energy: -35.914 flat angles C4'-P-C4' energy: -36.684 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -557.038047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.038047 (E_RNA) where: Base-Base interactions energy: -390.384 where: short stacking energy: -171.819 Base-Backbone interact. energy: -0.001 local terms energy: -166.653208 where: bonds (distance) C4'-P energy: -34.701 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -34.898 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -44.497 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: 7 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -552.842790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.842790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.842790 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -154.977 Base-Backbone interact. energy: -0.717 local terms energy: -168.273361 where: bonds (distance) C4'-P energy: -34.538 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -36.703 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -41.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -543.698004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.698004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.698004 (E_RNA) where: Base-Base interactions energy: -384.515 where: short stacking energy: -162.402 Base-Backbone interact. energy: 0.084 local terms energy: -159.266363 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.327 flat angles C4'-P-C4' energy: -33.150 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -42.894 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: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -535.000757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.000757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.000757 (E_RNA) where: Base-Base interactions energy: -371.916 where: short stacking energy: -167.206 Base-Backbone interact. energy: -0.124 local terms energy: -162.959787 where: bonds (distance) C4'-P energy: -28.246 bonds (distance) P-C4' energy: -34.308 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -487.651646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.651646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.651646 (E_RNA) where: Base-Base interactions energy: -338.578 where: short stacking energy: -150.066 Base-Backbone interact. energy: -0.625 local terms energy: -148.448639 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -37.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -475.298528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.298528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.298528 (E_RNA) where: Base-Base interactions energy: -330.832 where: short stacking energy: -138.477 Base-Backbone interact. energy: -0.932 local terms energy: -143.534367 where: bonds (distance) C4'-P energy: -28.731 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -35.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -399.127540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.127540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.127540 (E_RNA) where: Base-Base interactions energy: -275.450 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.782 local terms energy: -122.896456 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -13.785 tors. eta vs tors. theta energy: -29.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -376.653966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.653966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.653966 (E_RNA) where: Base-Base interactions energy: -261.265 where: short stacking energy: -107.006 Base-Backbone interact. energy: 1.797 local terms energy: -117.185160 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -22.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -285.548286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.548286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.548286 (E_RNA) where: Base-Base interactions energy: -180.307 where: short stacking energy: -80.742 Base-Backbone interact. energy: -0.601 local terms energy: -104.640716 where: bonds (distance) C4'-P energy: -22.986 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -14.422 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: 235 Temperature: 0.900000 Total energy: -599.554782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.554782 (E_RNA) where: Base-Base interactions energy: -421.296 where: short stacking energy: -174.362 Base-Backbone interact. energy: -2.145 local terms energy: -176.113854 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -33.079 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -551.661422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.661422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.661422 (E_RNA) where: Base-Base interactions energy: -381.494 where: short stacking energy: -164.254 Base-Backbone interact. energy: -0.009 local terms energy: -170.158767 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -34.657 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -47.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -547.452107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.452107 (E_RNA) where: Base-Base interactions energy: -381.397 where: short stacking energy: -166.507 Base-Backbone interact. energy: 0.306 local terms energy: -166.361380 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -46.059 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: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -538.142469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.142469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.142469 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -157.241 Base-Backbone interact. energy: 0.291 local terms energy: -169.285471 where: bonds (distance) C4'-P energy: -31.513 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -45.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -541.748303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.748303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.748303 (E_RNA) where: Base-Base interactions energy: -384.266 where: short stacking energy: -169.398 Base-Backbone interact. energy: -1.607 local terms energy: -155.874663 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -32.144 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -487.666699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.666699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.666699 (E_RNA) where: Base-Base interactions energy: -332.756 where: short stacking energy: -144.914 Base-Backbone interact. energy: -0.227 local terms energy: -154.684147 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -44.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -492.262234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.262234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.262234 (E_RNA) where: Base-Base interactions energy: -341.282 where: short stacking energy: -130.607 Base-Backbone interact. energy: -0.373 local terms energy: -150.606932 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -38.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -352.193779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.193779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.193779 (E_RNA) where: Base-Base interactions energy: -247.449 where: short stacking energy: -108.517 Base-Backbone interact. energy: -0.071 local terms energy: -104.673927 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -3.078 tors. eta vs tors. theta energy: -24.264 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: 9, replica: 10 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -364.624929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.624929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.624929 (E_RNA) where: Base-Base interactions energy: -254.774 where: short stacking energy: -106.270 Base-Backbone interact. energy: -2.416 local terms energy: -107.434727 where: bonds (distance) C4'-P energy: -26.105 bonds (distance) P-C4' energy: -23.008 flat angles C4'-P-C4' energy: -19.631 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -23.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -302.890933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.890933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.890933 (E_RNA) where: Base-Base interactions energy: -179.431 where: short stacking energy: -83.707 Base-Backbone interact. energy: -0.871 local terms energy: -122.588968 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -605.758937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.758937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.758937 (E_RNA) where: Base-Base interactions energy: -432.944 where: short stacking energy: -178.248 Base-Backbone interact. energy: -1.264 local terms energy: -171.551598 where: bonds (distance) C4'-P energy: -32.684 bonds (distance) P-C4' energy: -35.670 flat angles C4'-P-C4' energy: -27.933 flat angles P-C4'-P energy: -24.171 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -546.702558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.702558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.702558 (E_RNA) where: Base-Base interactions energy: -391.116 where: short stacking energy: -157.571 Base-Backbone interact. energy: -0.137 local terms energy: -155.449587 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -38.355 flat angles P-C4'-P energy: -15.333 tors. eta vs tors. theta energy: -42.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -558.198738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.198738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.198738 (E_RNA) where: Base-Base interactions energy: -386.048 where: short stacking energy: -172.502 Base-Backbone interact. energy: -0.664 local terms energy: -171.486504 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -555.074606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.074606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.074606 (E_RNA) where: Base-Base interactions energy: -383.739 where: short stacking energy: -173.039 Base-Backbone interact. energy: -1.629 local terms energy: -169.706365 where: bonds (distance) C4'-P energy: -31.659 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -35.156 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -47.646 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: 8 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -527.279654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.279654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.279654 (E_RNA) where: Base-Base interactions energy: -369.089 where: short stacking energy: -167.022 Base-Backbone interact. energy: -0.585 local terms energy: -157.605891 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -36.043 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -46.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -495.398470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.398470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.398470 (E_RNA) where: Base-Base interactions energy: -347.748 where: short stacking energy: -145.867 Base-Backbone interact. energy: -0.980 local terms energy: -146.669877 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -19.675 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -16.440 tors. eta vs tors. theta energy: -41.605 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: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -495.228825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.228825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.228825 (E_RNA) where: Base-Base interactions energy: -357.991 where: short stacking energy: -143.651 Base-Backbone interact. energy: -1.373 local terms energy: -135.864783 where: bonds (distance) C4'-P energy: -24.175 bonds (distance) P-C4' energy: -22.015 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -328.079820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.079820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.079820 (E_RNA) where: Base-Base interactions energy: -214.350 where: short stacking energy: -99.734 Base-Backbone interact. energy: 0.786 local terms energy: -114.516155 where: bonds (distance) C4'-P energy: -27.182 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -25.294 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -349.476501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.476501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.476501 (E_RNA) where: Base-Base interactions energy: -226.071 where: short stacking energy: -112.969 Base-Backbone interact. energy: -2.133 local terms energy: -121.272550 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -27.421 flat angles P-C4'-P energy: -12.906 tors. eta vs tors. theta energy: -22.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -248.626757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.626757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.626757 (E_RNA) where: Base-Base interactions energy: -143.152 where: short stacking energy: -68.712 Base-Backbone interact. energy: -0.371 local terms energy: -105.103784 where: bonds (distance) C4'-P energy: -25.747 bonds (distance) P-C4' energy: -24.838 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -18.946 tors. eta vs tors. theta energy: -9.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -609.158663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.158663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.158663 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -189.648 Base-Backbone interact. energy: -0.713 local terms energy: -175.669462 where: bonds (distance) C4'-P energy: -30.269 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -50.910 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: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -558.727558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.727558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.727558 (E_RNA) where: Base-Base interactions energy: -396.600 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.451 local terms energy: -161.677216 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -32.295 flat angles C4'-P-C4' energy: -35.084 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -555.947176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.947176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.947176 (E_RNA) where: Base-Base interactions energy: -390.557 where: short stacking energy: -170.913 Base-Backbone interact. energy: -0.029 local terms energy: -165.361501 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -35.048 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -49.699 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: 2 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -545.193600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.193600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.193600 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -168.027 Base-Backbone interact. energy: -1.085 local terms energy: -157.484628 where: bonds (distance) C4'-P energy: -20.482 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -24.740 tors. eta vs tors. theta energy: -50.477 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: 5, replica: 8 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -529.813194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.813194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.813194 (E_RNA) where: Base-Base interactions energy: -380.070 where: short stacking energy: -165.081 Base-Backbone interact. energy: 0.337 local terms energy: -150.080133 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -18.122 tors. eta vs tors. theta energy: -40.758 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: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -496.898403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.898403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.898403 (E_RNA) where: Base-Base interactions energy: -355.567 where: short stacking energy: -152.626 Base-Backbone interact. energy: 2.117 local terms energy: -143.448312 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -496.615605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.615605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.615605 (E_RNA) where: Base-Base interactions energy: -350.251 where: short stacking energy: -141.503 Base-Backbone interact. energy: -0.405 local terms energy: -145.959252 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -16.441 tors. eta vs tors. theta energy: -38.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -344.646073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.646073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.646073 (E_RNA) where: Base-Base interactions energy: -230.780 where: short stacking energy: -116.034 Base-Backbone interact. energy: 0.370 local terms energy: -114.236522 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -28.552 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -8.838 tors. eta vs tors. theta energy: -22.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -342.308766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.308766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.308766 (E_RNA) where: Base-Base interactions energy: -216.752 where: short stacking energy: -101.640 Base-Backbone interact. energy: -0.663 local terms energy: -124.894267 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -25.825 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -263.965237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.965237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.965237 (E_RNA) where: Base-Base interactions energy: -155.786 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.176 local terms energy: -108.003597 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -20.435 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: 1, replica: 5 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -594.894625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.894625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.894625 (E_RNA) where: Base-Base interactions energy: -424.741 where: short stacking energy: -186.762 Base-Backbone interact. energy: -0.195 local terms energy: -169.959019 where: bonds (distance) C4'-P energy: -29.909 bonds (distance) P-C4' energy: -24.032 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -51.881 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: 2, replica: 7 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -565.301975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.301975 (E_RNA) where: Base-Base interactions energy: -405.834 where: short stacking energy: -156.342 Base-Backbone interact. energy: -0.343 local terms energy: -159.124441 where: bonds (distance) C4'-P energy: -26.858 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -42.492 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -579.236219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.236219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.236219 (E_RNA) where: Base-Base interactions energy: -401.069 where: short stacking energy: -177.163 Base-Backbone interact. energy: -0.179 local terms energy: -177.988773 where: bonds (distance) C4'-P energy: -30.564 bonds (distance) P-C4' energy: -34.475 flat angles C4'-P-C4' energy: -39.499 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -542.757206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.757206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.757206 (E_RNA) where: Base-Base interactions energy: -388.468 where: short stacking energy: -174.408 Base-Backbone interact. energy: 0.122 local terms energy: -154.411176 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -34.603 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -44.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -535.568885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.568885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.568885 (E_RNA) where: Base-Base interactions energy: -373.280 where: short stacking energy: -172.538 Base-Backbone interact. energy: -0.056 local terms energy: -162.232594 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -33.067 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.480 tors. eta vs tors. theta energy: -46.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -512.523194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.523194 (E_RNA) where: Base-Base interactions energy: -355.335 where: short stacking energy: -142.088 Base-Backbone interact. energy: 0.452 local terms energy: -157.640726 where: bonds (distance) C4'-P energy: -33.577 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -40.926 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: 6 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -509.354201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.354201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.354201 (E_RNA) where: Base-Base interactions energy: -364.188 where: short stacking energy: -150.072 Base-Backbone interact. energy: -0.724 local terms energy: -144.442191 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -33.326 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -39.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -366.410620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.410620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.410620 (E_RNA) where: Base-Base interactions energy: -236.947 where: short stacking energy: -112.311 Base-Backbone interact. energy: -0.834 local terms energy: -128.629511 where: bonds (distance) C4'-P energy: -34.487 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -26.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -324.574332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.574332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.574332 (E_RNA) where: Base-Base interactions energy: -211.866 where: short stacking energy: -92.776 Base-Backbone interact. energy: -0.446 local terms energy: -112.262050 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -18.319 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: 4 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -320.183287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.183287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.183287 (E_RNA) where: Base-Base interactions energy: -212.809 where: short stacking energy: -104.577 Base-Backbone interact. energy: -0.157 local terms energy: -107.217458 where: bonds (distance) C4'-P energy: -19.204 bonds (distance) P-C4' energy: -21.598 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: -22.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -592.370282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.370282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.370282 (E_RNA) where: Base-Base interactions energy: -413.236 where: short stacking energy: -179.024 Base-Backbone interact. energy: -0.718 local terms energy: -178.416854 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -36.150 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -23.975 tors. eta vs tors. theta energy: -49.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -568.736979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.736979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736979 (E_RNA) where: Base-Base interactions energy: -391.505 where: short stacking energy: -170.081 Base-Backbone interact. energy: -0.674 local terms energy: -176.557625 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -34.460 flat angles C4'-P-C4' energy: -35.454 flat angles P-C4'-P energy: -25.872 tors. eta vs tors. theta energy: -53.584 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: 3, replica: 7 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -554.931136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.931136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.931136 (E_RNA) where: Base-Base interactions energy: -395.172 where: short stacking energy: -159.803 Base-Backbone interact. energy: -1.968 local terms energy: -157.791344 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -18.367 tors. eta vs tors. theta energy: -44.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -537.790552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.790552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.790552 (E_RNA) where: Base-Base interactions energy: -373.515 where: short stacking energy: -167.576 Base-Backbone interact. energy: -0.035 local terms energy: -164.239955 where: bonds (distance) C4'-P energy: -31.640 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -42.647 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: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -553.821694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.821694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.821694 (E_RNA) where: Base-Base interactions energy: -399.559 where: short stacking energy: -163.995 Base-Backbone interact. energy: -0.460 local terms energy: -153.802485 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -30.688 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -22.810 tors. eta vs tors. theta energy: -43.223 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: 6 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -493.063554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.063554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.063554 (E_RNA) where: Base-Base interactions energy: -346.612 where: short stacking energy: -141.681 Base-Backbone interact. energy: 0.018 local terms energy: -146.470069 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.990 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: 7, replica: 9 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -469.248212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.248212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.248212 (E_RNA) where: Base-Base interactions energy: -332.394 where: short stacking energy: -136.108 Base-Backbone interact. energy: -0.863 local terms energy: -135.991568 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -42.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -373.953463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.953463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.953463 (E_RNA) where: Base-Base interactions energy: -250.157 where: short stacking energy: -118.479 Base-Backbone interact. energy: -1.113 local terms energy: -122.683574 where: bonds (distance) C4'-P energy: -32.530 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -23.031 flat angles P-C4'-P energy: -15.977 tors. eta vs tors. theta energy: -26.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -351.542906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.542906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.542906 (E_RNA) where: Base-Base interactions energy: -243.088 where: short stacking energy: -98.051 Base-Backbone interact. energy: -0.320 local terms energy: -108.134241 where: bonds (distance) C4'-P energy: -22.966 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -26.594 flat angles P-C4'-P energy: -11.672 tors. eta vs tors. theta energy: -20.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -330.013378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.013378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.013378 (E_RNA) where: Base-Base interactions energy: -199.840 where: short stacking energy: -99.218 Base-Backbone interact. energy: -0.709 local terms energy: -129.464719 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -16.934 tors. eta vs tors. theta energy: -25.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -592.116787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.116787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.116787 (E_RNA) where: Base-Base interactions energy: -414.843 where: short stacking energy: -180.185 Base-Backbone interact. energy: -0.571 local terms energy: -176.702428 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -38.009 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -48.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -561.733726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.733726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.733726 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -169.437 Base-Backbone interact. energy: 1.623 local terms energy: -170.633387 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -27.231 tors. eta vs tors. theta energy: -46.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -555.251688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.251688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.251688 (E_RNA) where: Base-Base interactions energy: -384.942 where: short stacking energy: -155.389 Base-Backbone interact. energy: -1.852 local terms energy: -168.457593 where: bonds (distance) C4'-P energy: -26.260 bonds (distance) P-C4' energy: -35.106 flat angles C4'-P-C4' energy: -36.534 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -45.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -541.775932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.775932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.775932 (E_RNA) where: Base-Base interactions energy: -393.953 where: short stacking energy: -174.991 Base-Backbone interact. energy: -0.470 local terms energy: -147.353214 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -43.852 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -537.843398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.843398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.843398 (E_RNA) where: Base-Base interactions energy: -381.666 where: short stacking energy: -146.511 Base-Backbone interact. energy: -0.592 local terms energy: -155.586165 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -30.206 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -43.160 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: 6, replica: 6 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -518.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.473663 (E_RNA) where: Base-Base interactions energy: -371.206 where: short stacking energy: -158.700 Base-Backbone interact. energy: -0.539 local terms energy: -146.728314 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -43.464 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: 9 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -448.794653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.794653 (E_RNA) where: Base-Base interactions energy: -311.374 where: short stacking energy: -131.602 Base-Backbone interact. energy: 2.026 local terms energy: -139.446191 where: bonds (distance) C4'-P energy: -21.126 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -16.659 tors. eta vs tors. theta energy: -37.906 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: 10 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -321.403725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.403725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.403725 (E_RNA) where: Base-Base interactions energy: -199.891 where: short stacking energy: -93.617 Base-Backbone interact. energy: -0.498 local terms energy: -121.015104 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -20.387 flat angles C4'-P-C4' energy: -32.966 flat angles P-C4'-P energy: -28.152 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -359.303431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.303431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.303431 (E_RNA) where: Base-Base interactions energy: -241.793 where: short stacking energy: -111.117 Base-Backbone interact. energy: -1.231 local terms energy: -116.280125 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -13.044 tors. eta vs tors. theta energy: -29.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -343.947281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.947281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.947281 (E_RNA) where: Base-Base interactions energy: -217.971 where: short stacking energy: -113.201 Base-Backbone interact. energy: -0.083 local terms energy: -125.893156 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -34.793 flat angles P-C4'-P energy: -16.894 tors. eta vs tors. theta energy: -23.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -607.737458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.737458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.737458 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -177.629 Base-Backbone interact. energy: -0.305 local terms energy: -183.059113 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -36.223 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -53.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -564.480114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.480114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.480114 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -169.293 Base-Backbone interact. energy: -0.121 local terms energy: -159.477956 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -44.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -556.884246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.884246 (E_RNA) where: Base-Base interactions energy: -386.020 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.773 local terms energy: -170.090569 where: bonds (distance) C4'-P energy: -31.090 bonds (distance) P-C4' energy: -34.684 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -47.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -541.483228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.483228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.483228 (E_RNA) where: Base-Base interactions energy: -375.640 where: short stacking energy: -158.048 Base-Backbone interact. energy: -0.074 local terms energy: -165.769124 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -27.042 tors. eta vs tors. theta energy: -42.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -546.907180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.907180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.907180 (E_RNA) where: Base-Base interactions energy: -394.058 where: short stacking energy: -167.482 Base-Backbone interact. energy: -0.422 local terms energy: -152.426730 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.368 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -47.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -527.642254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.642254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.642254 (E_RNA) where: Base-Base interactions energy: -377.578 where: short stacking energy: -164.048 Base-Backbone interact. energy: -1.217 local terms energy: -148.847234 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -34.981 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: -40.911 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: 9 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -473.247731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.247731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.247731 (E_RNA) where: Base-Base interactions energy: -320.594 where: short stacking energy: -142.140 Base-Backbone interact. energy: -0.057 local terms energy: -152.596569 where: bonds (distance) C4'-P energy: -26.457 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -34.743 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -34.775 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: 241 Temperature: 1.250000 Total energy: -409.391040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.391040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.391040 (E_RNA) where: Base-Base interactions energy: -284.333 where: short stacking energy: -119.275 Base-Backbone interact. energy: -0.107 local terms energy: -124.951684 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -24.354 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -285.973680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.973680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.973680 (E_RNA) where: Base-Base interactions energy: -179.744 where: short stacking energy: -82.042 Base-Backbone interact. energy: -0.095 local terms energy: -106.134596 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -16.336 flat angles P-C4'-P energy: -19.807 tors. eta vs tors. theta energy: -17.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -338.844954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.844954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.844954 (E_RNA) where: Base-Base interactions energy: -220.509 where: short stacking energy: -97.368 Base-Backbone interact. energy: -0.229 local terms energy: -118.107419 where: bonds (distance) C4'-P energy: -21.943 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -25.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -593.912863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.912863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.912863 (E_RNA) where: Base-Base interactions energy: -415.988 where: short stacking energy: -173.874 Base-Backbone interact. energy: -1.469 local terms energy: -176.455947 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -551.190323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.190323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.190323 (E_RNA) where: Base-Base interactions energy: -389.634 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.112 local terms energy: -161.443905 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -34.677 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -558.777693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.777693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.777693 (E_RNA) where: Base-Base interactions energy: -387.310 where: short stacking energy: -171.590 Base-Backbone interact. energy: -0.332 local terms energy: -171.136472 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -37.490 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -46.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -552.465581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.465581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.465581 (E_RNA) where: Base-Base interactions energy: -384.173 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.872 local terms energy: -167.420407 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -44.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -545.178077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.178077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.178077 (E_RNA) where: Base-Base interactions energy: -387.913 where: short stacking energy: -159.862 Base-Backbone interact. energy: -1.757 local terms energy: -155.508280 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -44.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -521.757073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.757073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757073 (E_RNA) where: Base-Base interactions energy: -369.515 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.320 local terms energy: -151.922461 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -32.934 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -45.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -456.621409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.621409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.621409 (E_RNA) where: Base-Base interactions energy: -318.212 where: short stacking energy: -144.469 Base-Backbone interact. energy: 0.307 local terms energy: -138.716742 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -25.968 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -39.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -432.445734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.445734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.445734 (E_RNA) where: Base-Base interactions energy: -291.331 where: short stacking energy: -115.888 Base-Backbone interact. energy: 0.974 local terms energy: -142.089085 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -29.897 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -26.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -327.034408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.034408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.034408 (E_RNA) where: Base-Base interactions energy: -210.896 where: short stacking energy: -103.820 Base-Backbone interact. energy: -0.871 local terms energy: -115.266807 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -16.140 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -27.032 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: 10, replica: 10 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -270.227399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.227399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.227399 (E_RNA) where: Base-Base interactions energy: -164.993 where: short stacking energy: -78.059 Base-Backbone interact. energy: -0.367 local terms energy: -104.867181 where: bonds (distance) C4'-P energy: -21.071 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -19.001 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: 1, replica: 5 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -589.017162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.017162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.017162 (E_RNA) where: Base-Base interactions energy: -412.793 where: short stacking energy: -168.674 Base-Backbone interact. energy: -0.593 local terms energy: -175.631182 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -34.682 flat angles C4'-P-C4' energy: -36.372 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -44.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -573.862670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.862670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.862670 (E_RNA) where: Base-Base interactions energy: -395.886 where: short stacking energy: -180.898 Base-Backbone interact. energy: -0.232 local terms energy: -177.744147 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -53.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -553.468339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.468339 (E_RNA) where: Base-Base interactions energy: -399.243 where: short stacking energy: -165.798 Base-Backbone interact. energy: -0.044 local terms energy: -154.181431 where: bonds (distance) C4'-P energy: -31.717 bonds (distance) P-C4' energy: -22.393 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -41.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -545.301093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.301093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.301093 (E_RNA) where: Base-Base interactions energy: -373.694 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.005 local terms energy: -171.602404 where: bonds (distance) C4'-P energy: -35.709 bonds (distance) P-C4' energy: -29.809 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -536.266135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.266135 (E_RNA) where: Base-Base interactions energy: -375.323 where: short stacking energy: -164.476 Base-Backbone interact. energy: -0.012 local terms energy: -160.930909 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -29.697 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -46.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -475.793302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.793302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.793302 (E_RNA) where: Base-Base interactions energy: -324.245 where: short stacking energy: -137.376 Base-Backbone interact. energy: -1.822 local terms energy: -149.726014 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.180 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -35.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -485.331139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.331139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.331139 (E_RNA) where: Base-Base interactions energy: -340.454 where: short stacking energy: -145.657 Base-Backbone interact. energy: -1.103 local terms energy: -143.774896 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -24.521 tors. eta vs tors. theta energy: -40.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -383.262214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.262214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.262214 (E_RNA) where: Base-Base interactions energy: -269.625 where: short stacking energy: -112.494 Base-Backbone interact. energy: 0.063 local terms energy: -113.699487 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -22.790 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -286.560059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.560059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.560059 (E_RNA) where: Base-Base interactions energy: -174.049 where: short stacking energy: -76.898 Base-Backbone interact. energy: -0.967 local terms energy: -111.543867 where: bonds (distance) C4'-P energy: -24.546 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -17.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -243.401737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.401737 (E_RNA) where: Base-Base interactions energy: -144.050 where: short stacking energy: -66.387 Base-Backbone interact. energy: -0.013 local terms energy: -99.339088 where: bonds (distance) C4'-P energy: -19.186 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -5.805 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: 5 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -594.358831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.358831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.358831 (E_RNA) where: Base-Base interactions energy: -414.257 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.196 local terms energy: -179.905873 where: bonds (distance) C4'-P energy: -34.273 bonds (distance) P-C4' energy: -37.274 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -52.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -580.119368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.119368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.119368 (E_RNA) where: Base-Base interactions energy: -396.224 where: short stacking energy: -182.506 Base-Backbone interact. energy: -1.459 local terms energy: -182.436372 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -29.427 tors. eta vs tors. theta energy: -50.432 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: 2 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -560.524523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.524523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.524523 (E_RNA) where: Base-Base interactions energy: -395.528 where: short stacking energy: -180.138 Base-Backbone interact. energy: -0.364 local terms energy: -164.633000 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -32.498 flat angles C4'-P-C4' energy: -36.231 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -532.360200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.360200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.360200 (E_RNA) where: Base-Base interactions energy: -374.930 where: short stacking energy: -149.481 Base-Backbone interact. energy: -0.400 local terms energy: -157.029812 where: bonds (distance) C4'-P energy: -29.381 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -39.621 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -541.103579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.103579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.103579 (E_RNA) where: Base-Base interactions energy: -379.323 where: short stacking energy: -162.523 Base-Backbone interact. energy: -0.569 local terms energy: -161.211349 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -45.032 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: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -461.598413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.598413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.598413 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -130.805 Base-Backbone interact. energy: -0.476 local terms energy: -134.542217 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -35.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -479.765777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.765777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.765777 (E_RNA) where: Base-Base interactions energy: -333.132 where: short stacking energy: -144.834 Base-Backbone interact. energy: -0.404 local terms energy: -146.229536 where: bonds (distance) C4'-P energy: -28.050 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -17.162 tors. eta vs tors. theta energy: -42.805 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: 1 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -427.842759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.842759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.842759 (E_RNA) where: Base-Base interactions energy: -307.058 where: short stacking energy: -121.018 Base-Backbone interact. energy: -0.472 local terms energy: -120.312775 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -31.258 flat angles P-C4'-P energy: -11.975 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -301.980962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.980962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.980962 (E_RNA) where: Base-Base interactions energy: -188.775 where: short stacking energy: -103.052 Base-Backbone interact. energy: 2.421 local terms energy: -115.626684 where: bonds (distance) C4'-P energy: -28.807 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -13.378 tors. eta vs tors. theta energy: -22.920 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: 4 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -260.853643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.853643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.853643 (E_RNA) where: Base-Base interactions energy: -160.964 where: short stacking energy: -80.065 Base-Backbone interact. energy: 0.271 local terms energy: -100.160178 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -603.285950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.285950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.285950 (E_RNA) where: Base-Base interactions energy: -433.236 where: short stacking energy: -171.912 Base-Backbone interact. energy: -0.346 local terms energy: -169.703479 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -34.503 flat angles C4'-P-C4' energy: -37.585 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -45.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -580.273502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273502 (E_RNA) where: Base-Base interactions energy: -409.272 where: short stacking energy: -169.072 Base-Backbone interact. energy: 0.672 local terms energy: -171.673679 where: bonds (distance) C4'-P energy: -33.068 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -47.263 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: 2 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -562.204544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.204544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.204544 (E_RNA) where: Base-Base interactions energy: -398.925 where: short stacking energy: -170.090 Base-Backbone interact. energy: -0.419 local terms energy: -162.860646 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -36.405 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -550.729263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.729263 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -170.709 Base-Backbone interact. energy: -0.381 local terms energy: -163.079299 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -47.375 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: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -514.987583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.987583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.987583 (E_RNA) where: Base-Base interactions energy: -357.204 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.186 local terms energy: -157.597451 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -40.463 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: 245 Temperature: 1.150000 Total energy: -472.629487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.629487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.629487 (E_RNA) where: Base-Base interactions energy: -330.409 where: short stacking energy: -141.268 Base-Backbone interact. energy: -0.212 local terms energy: -142.008669 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -17.408 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -42.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -488.543729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.543729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.543729 (E_RNA) where: Base-Base interactions energy: -353.385 where: short stacking energy: -149.194 Base-Backbone interact. energy: -0.421 local terms energy: -134.738067 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -41.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -460.919247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.919247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.919247 (E_RNA) where: Base-Base interactions energy: -327.876 where: short stacking energy: -132.313 Base-Backbone interact. energy: -2.067 local terms energy: -130.975391 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -15.376 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -16.311 tors. eta vs tors. theta energy: -33.936 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -299.061780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.061780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.061780 (E_RNA) where: Base-Base interactions energy: -190.001 where: short stacking energy: -104.374 Base-Backbone interact. energy: 1.857 local terms energy: -110.916845 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -12.711 tors. eta vs tors. theta energy: -18.332 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: 10, replica: 4 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -252.917177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.917177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.917177 (E_RNA) where: Base-Base interactions energy: -136.076 where: short stacking energy: -61.673 Base-Backbone interact. energy: -1.349 local terms energy: -115.492419 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -33.255 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -7.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -609.612811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.612811 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -179.793 Base-Backbone interact. energy: -0.415 local terms energy: -180.141455 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -32.217 flat angles C4'-P-C4' energy: -37.994 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -591.103825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.103825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.103825 (E_RNA) where: Base-Base interactions energy: -416.500 where: short stacking energy: -179.165 Base-Backbone interact. energy: -0.299 local terms energy: -174.304294 where: bonds (distance) C4'-P energy: -32.224 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -24.228 tors. eta vs tors. theta energy: -50.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -558.498617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.498617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.498617 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -166.990 Base-Backbone interact. energy: -0.879 local terms energy: -162.785642 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -49.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -547.894314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.894314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.894314 (E_RNA) where: Base-Base interactions energy: -389.725 where: short stacking energy: -160.508 Base-Backbone interact. energy: -0.356 local terms energy: -157.813632 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -34.127 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -46.977 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: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -537.894526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.894526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.894526 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.779 local terms energy: -158.744491 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -30.865 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -44.127 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: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -481.583856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.583856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.583856 (E_RNA) where: Base-Base interactions energy: -336.995 where: short stacking energy: -147.190 Base-Backbone interact. energy: -0.256 local terms energy: -144.333288 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -21.786 tors. eta vs tors. theta energy: -38.833 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: 6 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -501.460472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.460472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.460472 (E_RNA) where: Base-Base interactions energy: -355.670 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.999 local terms energy: -144.791777 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -43.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -434.554163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.554163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.554163 (E_RNA) where: Base-Base interactions energy: -318.237 where: short stacking energy: -125.611 Base-Backbone interact. energy: 0.469 local terms energy: -116.786063 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -22.452 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -29.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -300.629758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.629758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.629758 (E_RNA) where: Base-Base interactions energy: -182.140 where: short stacking energy: -84.174 Base-Backbone interact. energy: 0.249 local terms energy: -118.738439 where: bonds (distance) C4'-P energy: -33.694 bonds (distance) P-C4' energy: -22.185 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.199 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: 10, replica: 4 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -247.440507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.440507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.440507 (E_RNA) where: Base-Base interactions energy: -138.217 where: short stacking energy: -75.977 Base-Backbone interact. energy: -0.368 local terms energy: -108.855074 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -18.714 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: 1, replica: 5 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -613.911894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.911894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.911894 (E_RNA) where: Base-Base interactions energy: -437.530 where: short stacking energy: -185.970 Base-Backbone interact. energy: -1.301 local terms energy: -175.081501 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -35.186 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -51.266 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: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -566.837368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.837368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.837368 (E_RNA) where: Base-Base interactions energy: -386.014 where: short stacking energy: -174.638 Base-Backbone interact. energy: -2.060 local terms energy: -178.764038 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -569.046175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.046175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.046175 (E_RNA) where: Base-Base interactions energy: -400.654 where: short stacking energy: -176.605 Base-Backbone interact. energy: -1.068 local terms energy: -167.323945 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -34.525 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -539.236577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.236577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.236577 (E_RNA) where: Base-Base interactions energy: -382.766 where: short stacking energy: -161.208 Base-Backbone interact. energy: -0.653 local terms energy: -155.817165 where: bonds (distance) C4'-P energy: -28.062 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -37.521 flat angles P-C4'-P energy: -19.029 tors. eta vs tors. theta energy: -38.928 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: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -561.073360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.073360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.073360 (E_RNA) where: Base-Base interactions energy: -399.968 where: short stacking energy: -167.527 Base-Backbone interact. energy: -0.936 local terms energy: -160.169054 where: bonds (distance) C4'-P energy: -26.893 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -37.730 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -47.203 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: 6 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -510.052434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.052434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.052434 (E_RNA) where: Base-Base interactions energy: -352.915 where: short stacking energy: -146.368 Base-Backbone interact. energy: -0.493 local terms energy: -156.644995 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -26.379 tors. eta vs tors. theta energy: -42.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -476.693066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.693066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.693066 (E_RNA) where: Base-Base interactions energy: -328.504 where: short stacking energy: -133.413 Base-Backbone interact. energy: -0.600 local terms energy: -147.589164 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -36.397 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: 1 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -442.866136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.866136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.866136 (E_RNA) where: Base-Base interactions energy: -306.297 where: short stacking energy: -119.075 Base-Backbone interact. energy: 2.441 local terms energy: -139.010067 where: bonds (distance) C4'-P energy: -28.520 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -25.616 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -31.752 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: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -278.661437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.661437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.661437 (E_RNA) where: Base-Base interactions energy: -164.544 where: short stacking energy: -81.901 Base-Backbone interact. energy: -0.179 local terms energy: -113.937596 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.167 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: 10, replica: 4 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -289.590674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.590674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.590674 (E_RNA) where: Base-Base interactions energy: -170.970 where: short stacking energy: -82.744 Base-Backbone interact. energy: -0.139 local terms energy: -118.482236 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -26.009 flat angles C4'-P-C4' energy: -29.780 flat angles P-C4'-P energy: -13.915 tors. eta vs tors. theta energy: -16.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -602.986248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.986248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.986248 (E_RNA) where: Base-Base interactions energy: -425.893 where: short stacking energy: -172.658 Base-Backbone interact. energy: -1.277 local terms energy: -175.815971 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -37.503 flat angles C4'-P-C4' energy: -33.403 flat angles P-C4'-P energy: -26.630 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -563.411988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.411988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.411988 (E_RNA) where: Base-Base interactions energy: -394.876 where: short stacking energy: -169.416 Base-Backbone interact. energy: -0.994 local terms energy: -167.542099 where: bonds (distance) C4'-P energy: -31.128 bonds (distance) P-C4' energy: -33.646 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -46.842 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -552.665519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.665519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.665519 (E_RNA) where: Base-Base interactions energy: -389.276 where: short stacking energy: -165.826 Base-Backbone interact. energy: -1.296 local terms energy: -162.093562 where: bonds (distance) C4'-P energy: -31.833 bonds (distance) P-C4' energy: -32.183 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -562.013977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.013977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013977 (E_RNA) where: Base-Base interactions energy: -402.620 where: short stacking energy: -177.750 Base-Backbone interact. energy: -0.102 local terms energy: -159.291336 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -36.704 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -45.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -557.335690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.335690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.335690 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -174.230 Base-Backbone interact. energy: 1.611 local terms energy: -160.139968 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -35.678 flat angles P-C4'-P energy: -23.667 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -490.021925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.021925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.021925 (E_RNA) where: Base-Base interactions energy: -350.579 where: short stacking energy: -147.039 Base-Backbone interact. energy: -0.125 local terms energy: -139.317743 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -40.283 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: 9 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -456.946938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.946938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.946938 (E_RNA) where: Base-Base interactions energy: -322.139 where: short stacking energy: -144.493 Base-Backbone interact. energy: 0.685 local terms energy: -135.493074 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -25.129 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -36.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -444.188614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.188614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.188614 (E_RNA) where: Base-Base interactions energy: -312.507 where: short stacking energy: -137.229 Base-Backbone interact. energy: 0.567 local terms energy: -132.248239 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -25.259 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -31.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -315.715627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.715627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.715627 (E_RNA) where: Base-Base interactions energy: -187.105 where: short stacking energy: -90.971 Base-Backbone interact. energy: -0.479 local terms energy: -128.131252 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -32.716 flat angles C4'-P-C4' energy: -21.741 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -25.577 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: 4 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -225.231013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.231013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.231013 (E_RNA) where: Base-Base interactions energy: -131.492 where: short stacking energy: -72.881 Base-Backbone interact. energy: 1.107 local terms energy: -94.846127 where: bonds (distance) C4'-P energy: -22.771 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -9.576 tors. eta vs tors. theta energy: -10.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -607.626987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.626987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.626987 (E_RNA) where: Base-Base interactions energy: -428.852 where: short stacking energy: -182.998 Base-Backbone interact. energy: -1.179 local terms energy: -177.595290 where: bonds (distance) C4'-P energy: -30.447 bonds (distance) P-C4' energy: -35.714 flat angles C4'-P-C4' energy: -34.997 flat angles P-C4'-P energy: -26.342 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -571.347379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.347379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.347379 (E_RNA) where: Base-Base interactions energy: -398.200 where: short stacking energy: -182.054 Base-Backbone interact. energy: -0.721 local terms energy: -172.426460 where: bonds (distance) C4'-P energy: -28.730 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -51.680 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: 249 Temperature: 1.000000 Total energy: -560.107130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.107130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.107130 (E_RNA) where: Base-Base interactions energy: -402.110 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.218 local terms energy: -157.778960 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -42.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -562.885961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.885961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.885961 (E_RNA) where: Base-Base interactions energy: -395.152 where: short stacking energy: -170.136 Base-Backbone interact. energy: -1.605 local terms energy: -166.129012 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -45.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -542.642906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.642906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.642906 (E_RNA) where: Base-Base interactions energy: -392.073 where: short stacking energy: -165.410 Base-Backbone interact. energy: -0.212 local terms energy: -150.357762 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -26.293 tors. eta vs tors. theta energy: -41.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -508.583981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.583981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.583981 (E_RNA) where: Base-Base interactions energy: -349.368 where: short stacking energy: -154.739 Base-Backbone interact. energy: -1.154 local terms energy: -158.062250 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -46.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -450.578767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.578767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.578767 (E_RNA) where: Base-Base interactions energy: -314.009 where: short stacking energy: -135.193 Base-Backbone interact. energy: -0.150 local terms energy: -136.419251 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.396 flat angles P-C4'-P energy: -14.778 tors. eta vs tors. theta energy: -37.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -453.073817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.073817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073817 (E_RNA) where: Base-Base interactions energy: -311.094 where: short stacking energy: -135.462 Base-Backbone interact. energy: -0.653 local terms energy: -141.326871 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.081 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -34.865 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: 9, replica: 10 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -288.010485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.010485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.010485 (E_RNA) where: Base-Base interactions energy: -176.622 where: short stacking energy: -92.077 Base-Backbone interact. energy: -0.347 local terms energy: -111.041455 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -19.737 flat angles C4'-P-C4' energy: -24.564 flat angles P-C4'-P energy: -14.060 tors. eta vs tors. theta energy: -22.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -247.699025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.699025 (E_RNA) where: Base-Base interactions energy: -136.529 where: short stacking energy: -60.373 Base-Backbone interact. energy: 1.205 local terms energy: -112.375643 where: bonds (distance) C4'-P energy: -28.009 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -14.002 tors. eta vs tors. theta energy: -9.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -609.650376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.650376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.650376 (E_RNA) where: Base-Base interactions energy: -429.342 where: short stacking energy: -184.891 Base-Backbone interact. energy: -1.572 local terms energy: -178.735750 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -39.998 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -52.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -568.969472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.969472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.969472 (E_RNA) where: Base-Base interactions energy: -396.322 where: short stacking energy: -181.225 Base-Backbone interact. energy: -0.282 local terms energy: -172.364782 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -37.412 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -48.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -582.753753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.753753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.753753 (E_RNA) where: Base-Base interactions energy: -402.935 where: short stacking energy: -176.377 Base-Backbone interact. energy: -2.040 local terms energy: -177.778850 where: bonds (distance) C4'-P energy: -32.082 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -51.133 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: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -562.867486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.867486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.867486 (E_RNA) where: Base-Base interactions energy: -389.491 where: short stacking energy: -159.488 Base-Backbone interact. energy: -0.227 local terms energy: -173.148800 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -35.155 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -46.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -538.427678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.427678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427678 (E_RNA) where: Base-Base interactions energy: -371.898 where: short stacking energy: -154.339 Base-Backbone interact. energy: -2.415 local terms energy: -164.114619 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -29.696 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -28.197 tors. eta vs tors. theta energy: -46.101 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: 6 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -504.902579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902579 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -137.306 Base-Backbone interact. energy: -0.578 local terms energy: -160.034108 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.257 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -41.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -453.664428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.664428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.664428 (E_RNA) where: Base-Base interactions energy: -300.267 where: short stacking energy: -126.541 Base-Backbone interact. energy: -0.075 local terms energy: -153.322025 where: bonds (distance) C4'-P energy: -28.150 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -36.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -445.335772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.335772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335772 (E_RNA) where: Base-Base interactions energy: -303.732 where: short stacking energy: -130.441 Base-Backbone interact. energy: -0.221 local terms energy: -141.383119 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -246.054371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.054371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.054371 (E_RNA) where: Base-Base interactions energy: -136.700 where: short stacking energy: -71.718 Base-Backbone interact. energy: 0.032 local terms energy: -109.386726 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -16.516 tors. eta vs tors. theta energy: -5.804 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: 10, replica: 10 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -261.451649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.451649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.451649 (E_RNA) where: Base-Base interactions energy: -151.033 where: short stacking energy: -84.034 Base-Backbone interact. energy: -0.629 local terms energy: -109.789069 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -26.851 flat angles P-C4'-P energy: -15.084 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: 1, replica: 5 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -608.872607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.872607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.872607 (E_RNA) where: Base-Base interactions energy: -434.831 where: short stacking energy: -172.273 Base-Backbone interact. energy: -0.083 local terms energy: -173.958239 where: bonds (distance) C4'-P energy: -30.463 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -36.454 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -49.866 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -589.168069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.168069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.168069 (E_RNA) where: Base-Base interactions energy: -405.904 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.382 local terms energy: -182.882349 where: bonds (distance) C4'-P energy: -35.939 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -37.257 flat angles P-C4'-P energy: -23.698 tors. eta vs tors. theta energy: -51.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -556.288820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.288820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.288820 (E_RNA) where: Base-Base interactions energy: -388.813 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.008 local terms energy: -167.467977 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -49.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -551.593574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.593574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.593574 (E_RNA) where: Base-Base interactions energy: -389.632 where: short stacking energy: -163.328 Base-Backbone interact. energy: 0.451 local terms energy: -162.413022 where: bonds (distance) C4'-P energy: -26.015 bonds (distance) P-C4' energy: -34.863 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -52.690 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: 251 Temperature: 1.100000 Total energy: -553.416504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.416504 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -166.755 Base-Backbone interact. energy: -0.380 local terms energy: -160.488786 where: bonds (distance) C4'-P energy: -27.976 bonds (distance) P-C4' energy: -35.458 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -499.503981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.503981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.503981 (E_RNA) where: Base-Base interactions energy: -345.447 where: short stacking energy: -142.251 Base-Backbone interact. energy: 0.092 local terms energy: -154.148750 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -33.454 flat angles C4'-P-C4' energy: -29.428 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -480.613117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.613117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.613117 (E_RNA) where: Base-Base interactions energy: -336.836 where: short stacking energy: -128.639 Base-Backbone interact. energy: -0.084 local terms energy: -143.692809 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -11.320 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -426.338803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.338803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.338803 (E_RNA) where: Base-Base interactions energy: -282.124 where: short stacking energy: -115.514 Base-Backbone interact. energy: -0.430 local terms energy: -143.784655 where: bonds (distance) C4'-P energy: -32.406 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -28.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -239.814057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.814057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.814057 (E_RNA) where: Base-Base interactions energy: -153.605 where: short stacking energy: -80.721 Base-Backbone interact. energy: 0.942 local terms energy: -87.150906 where: bonds (distance) C4'-P energy: -16.091 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -28.511 flat angles P-C4'-P energy: -13.341 tors. eta vs tors. theta energy: -9.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -238.454059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.454059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.454059 (E_RNA) where: Base-Base interactions energy: -140.531 where: short stacking energy: -81.476 Base-Backbone interact. energy: -0.133 local terms energy: -97.790131 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -20.639 flat angles P-C4'-P energy: -9.007 tors. eta vs tors. theta energy: -11.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.493698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.493698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.493698 (E_RNA) where: Base-Base interactions energy: -427.757 where: short stacking energy: -173.808 Base-Backbone interact. energy: -1.001 local terms energy: -173.735734 where: bonds (distance) C4'-P energy: -32.047 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -49.097 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: 2, replica: 5 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -598.130325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.130325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.130325 (E_RNA) where: Base-Base interactions energy: -423.516 where: short stacking energy: -183.207 Base-Backbone interact. energy: -0.311 local terms energy: -174.304080 where: bonds (distance) C4'-P energy: -26.978 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -52.799 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -564.602253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.602253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.602253 (E_RNA) where: Base-Base interactions energy: -394.847 where: short stacking energy: -170.273 Base-Backbone interact. energy: -2.280 local terms energy: -167.474863 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -49.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -546.227719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.227719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.227719 (E_RNA) where: Base-Base interactions energy: -387.706 where: short stacking energy: -163.407 Base-Backbone interact. energy: -0.537 local terms energy: -157.985432 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.987 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -508.973054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.973054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.973054 (E_RNA) where: Base-Base interactions energy: -353.562 where: short stacking energy: -149.627 Base-Backbone interact. energy: -0.616 local terms energy: -154.795229 where: bonds (distance) C4'-P energy: -20.834 bonds (distance) P-C4' energy: -32.722 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -516.516025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.516025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.516025 (E_RNA) where: Base-Base interactions energy: -355.112 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.020 local terms energy: -161.384249 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -43.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -462.730935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.730935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.730935 (E_RNA) where: Base-Base interactions energy: -318.962 where: short stacking energy: -139.319 Base-Backbone interact. energy: -0.678 local terms energy: -143.091241 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -11.598 tors. eta vs tors. theta energy: -39.060 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: 8, replica: 9 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -446.238857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.238857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.238857 (E_RNA) where: Base-Base interactions energy: -312.187 where: short stacking energy: -134.811 Base-Backbone interact. energy: 1.856 local terms energy: -135.907396 where: bonds (distance) C4'-P energy: -19.074 bonds (distance) P-C4' energy: -26.983 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -280.574675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.574675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.574675 (E_RNA) where: Base-Base interactions energy: -188.105 where: short stacking energy: -81.816 Base-Backbone interact. energy: -0.604 local terms energy: -91.865423 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -15.098 flat angles P-C4'-P energy: -18.546 tors. eta vs tors. theta energy: -11.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -233.934922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.934922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.934922 (E_RNA) where: Base-Base interactions energy: -132.335 where: short stacking energy: -68.643 Base-Backbone interact. energy: -0.276 local terms energy: -101.323940 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -27.019 flat angles C4'-P-C4' energy: -27.842 flat angles P-C4'-P energy: -20.651 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: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -586.512144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.512144 (E_RNA) where: Base-Base interactions energy: -406.651 where: short stacking energy: -180.700 Base-Backbone interact. energy: -0.197 local terms energy: -179.663651 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -36.601 flat angles P-C4'-P energy: -26.808 tors. eta vs tors. theta energy: -47.955 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -569.710146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.710146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.710146 (E_RNA) where: Base-Base interactions energy: -394.854 where: short stacking energy: -169.067 Base-Backbone interact. energy: -0.796 local terms energy: -174.060539 where: bonds (distance) C4'-P energy: -26.994 bonds (distance) P-C4' energy: -37.478 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -574.767448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.767448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.767448 (E_RNA) where: Base-Base interactions energy: -405.094 where: short stacking energy: -183.630 Base-Backbone interact. energy: -0.477 local terms energy: -169.196445 where: bonds (distance) C4'-P energy: -28.254 bonds (distance) P-C4' energy: -35.026 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -49.349 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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -536.529667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.529667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.529667 (E_RNA) where: Base-Base interactions energy: -372.106 where: short stacking energy: -158.296 Base-Backbone interact. energy: -2.690 local terms energy: -161.733704 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -23.348 tors. eta vs tors. theta energy: -45.250 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: 5, replica: 6 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -522.991602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.991602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.991602 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -152.361 Base-Backbone interact. energy: -0.217 local terms energy: -151.183352 where: bonds (distance) C4'-P energy: -23.406 bonds (distance) P-C4' energy: -27.488 flat angles C4'-P-C4' energy: -41.393 flat angles P-C4'-P energy: -13.142 tors. eta vs tors. theta energy: -45.754 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: 8 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -510.406419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.406419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.406419 (E_RNA) where: Base-Base interactions energy: -367.720 where: short stacking energy: -147.484 Base-Backbone interact. energy: -0.919 local terms energy: -141.766758 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -25.796 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -34.009 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: 1 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -470.217383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.217383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.217383 (E_RNA) where: Base-Base interactions energy: -333.561 where: short stacking energy: -138.676 Base-Backbone interact. energy: -0.961 local terms energy: -135.695633 where: bonds (distance) C4'-P energy: -19.021 bonds (distance) P-C4' energy: -35.120 flat angles C4'-P-C4' energy: -24.409 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -36.609 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: 8, replica: 9 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -431.462544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.462544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.462544 (E_RNA) where: Base-Base interactions energy: -287.436 where: short stacking energy: -126.063 Base-Backbone interact. energy: 0.896 local terms energy: -144.922546 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -32.958 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -31.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -249.389413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.389413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.389413 (E_RNA) where: Base-Base interactions energy: -149.122 where: short stacking energy: -66.366 Base-Backbone interact. energy: -0.542 local terms energy: -99.725345 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -7.762 tors. eta vs tors. theta energy: -9.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -241.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.708210 (E_RNA) where: Base-Base interactions energy: -133.753 where: short stacking energy: -75.469 Base-Backbone interact. energy: -1.229 local terms energy: -106.726858 where: bonds (distance) C4'-P energy: -23.432 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -6.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -591.851133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.851133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.851133 (E_RNA) where: Base-Base interactions energy: -418.896 where: short stacking energy: -188.302 Base-Backbone interact. energy: 0.269 local terms energy: -173.223426 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -53.057 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: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -556.011988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.011988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.011988 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -170.346 Base-Backbone interact. energy: -0.221 local terms energy: -164.919654 where: bonds (distance) C4'-P energy: -23.541 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -49.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -562.167174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.167174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.167174 (E_RNA) where: Base-Base interactions energy: -397.575 where: short stacking energy: -171.660 Base-Backbone interact. energy: -0.138 local terms energy: -164.454476 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -31.977 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -563.785715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.785715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.785715 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -157.441 Base-Backbone interact. energy: -0.894 local terms energy: -162.339616 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -35.364 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -46.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -540.266775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.266775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.266775 (E_RNA) where: Base-Base interactions energy: -382.690 where: short stacking energy: -159.893 Base-Backbone interact. energy: -0.034 local terms energy: -157.542168 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -47.159 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -534.176581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.176581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.176581 (E_RNA) where: Base-Base interactions energy: -379.049 where: short stacking energy: -154.057 Base-Backbone interact. energy: -1.095 local terms energy: -154.032518 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -468.099155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.099155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.099155 (E_RNA) where: Base-Base interactions energy: -317.869 where: short stacking energy: -133.386 Base-Backbone interact. energy: -0.378 local terms energy: -149.851636 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -458.346725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.346725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.346725 (E_RNA) where: Base-Base interactions energy: -329.176 where: short stacking energy: -142.899 Base-Backbone interact. energy: -0.329 local terms energy: -128.841652 where: bonds (distance) C4'-P energy: -25.250 bonds (distance) P-C4' energy: -24.381 flat angles C4'-P-C4' energy: -28.552 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -31.456 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: 10 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -284.397896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.397896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.397896 (E_RNA) where: Base-Base interactions energy: -170.630 where: short stacking energy: -90.739 Base-Backbone interact. energy: 6.760 local terms energy: -120.528410 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -27.268 flat angles P-C4'-P energy: -11.228 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: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -245.028300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.028300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.028300 (E_RNA) where: Base-Base interactions energy: -149.186 where: short stacking energy: -81.126 Base-Backbone interact. energy: 0.847 local terms energy: -96.689700 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -12.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -596.753579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753579 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -179.709 Base-Backbone interact. energy: -0.499 local terms energy: -179.980092 where: bonds (distance) C4'-P energy: -33.039 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -39.237 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -51.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -570.808727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.808727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.808727 (E_RNA) where: Base-Base interactions energy: -411.731 where: short stacking energy: -176.488 Base-Backbone interact. energy: -0.427 local terms energy: -158.651336 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -44.986 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: 7 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -537.883972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.883972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.883972 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -163.607 Base-Backbone interact. energy: -2.882 local terms energy: -161.092644 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -28.685 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -42.744 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: 8 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -548.754113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754113 (E_RNA) where: Base-Base interactions energy: -386.074 where: short stacking energy: -166.814 Base-Backbone interact. energy: -0.193 local terms energy: -162.487323 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -31.927 flat angles C4'-P-C4' energy: -27.931 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -45.517 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: 5 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -553.397722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.397722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.397722 (E_RNA) where: Base-Base interactions energy: -380.028 where: short stacking energy: -151.964 Base-Backbone interact. energy: -1.162 local terms energy: -172.207327 where: bonds (distance) C4'-P energy: -34.510 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -42.576 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: 6 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -509.303690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.303690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.303690 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -146.562 Base-Backbone interact. energy: -0.814 local terms energy: -156.367076 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -26.758 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -42.239 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: 1 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -431.477980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.477980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.477980 (E_RNA) where: Base-Base interactions energy: -304.935 where: short stacking energy: -123.829 Base-Backbone interact. energy: -0.484 local terms energy: -126.059116 where: bonds (distance) C4'-P energy: -21.877 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -26.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -466.476958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.476958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.476958 (E_RNA) where: Base-Base interactions energy: -337.070 where: short stacking energy: -137.348 Base-Backbone interact. energy: 0.511 local terms energy: -129.917491 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -34.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -282.912110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.912110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.912110 (E_RNA) where: Base-Base interactions energy: -176.798 where: short stacking energy: -99.709 Base-Backbone interact. energy: -0.386 local terms energy: -105.728322 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -19.025 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -18.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -244.817137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.817137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.817137 (E_RNA) where: Base-Base interactions energy: -150.604 where: short stacking energy: -74.766 Base-Backbone interact. energy: -0.052 local terms energy: -94.161239 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -12.324 tors. eta vs tors. theta energy: -9.011 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: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -577.713743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.713743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.713743 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -166.995 Base-Backbone interact. energy: -0.040 local terms energy: -170.817863 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -34.131 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -46.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -581.699487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.699487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.699487 (E_RNA) where: Base-Base interactions energy: -416.222 where: short stacking energy: -180.373 Base-Backbone interact. energy: -0.124 local terms energy: -165.353588 where: bonds (distance) C4'-P energy: -27.466 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -34.142 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -49.015 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: 8 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -557.921751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.921751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.921751 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -161.335 Base-Backbone interact. energy: -0.336 local terms energy: -163.019040 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -44.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -559.334223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.334223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.334223 (E_RNA) where: Base-Base interactions energy: -401.717 where: short stacking energy: -164.879 Base-Backbone interact. energy: -0.571 local terms energy: -157.046302 where: bonds (distance) C4'-P energy: -34.508 bonds (distance) P-C4' energy: -26.904 flat angles C4'-P-C4' energy: -34.642 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -43.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -555.591216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.591216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591216 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.634 local terms energy: -145.206388 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.990 tors. eta vs tors. theta energy: -42.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -504.904102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.904102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.904102 (E_RNA) where: Base-Base interactions energy: -362.367 where: short stacking energy: -144.465 Base-Backbone interact. energy: -0.447 local terms energy: -142.090152 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -30.749 flat angles P-C4'-P energy: -16.719 tors. eta vs tors. theta energy: -47.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -480.258257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.258257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.258257 (E_RNA) where: Base-Base interactions energy: -321.850 where: short stacking energy: -130.777 Base-Backbone interact. energy: -0.304 local terms energy: -158.103958 where: bonds (distance) C4'-P energy: -31.593 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.087 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -37.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -385.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.922335 (E_RNA) where: Base-Base interactions energy: -255.401 where: short stacking energy: -113.822 Base-Backbone interact. energy: 2.728 local terms energy: -133.249221 where: bonds (distance) C4'-P energy: -27.414 bonds (distance) P-C4' energy: -34.195 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -24.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -276.098154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.098154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.098154 (E_RNA) where: Base-Base interactions energy: -160.459 where: short stacking energy: -76.331 Base-Backbone interact. energy: 1.192 local terms energy: -116.830903 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -27.645 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -8.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -237.577215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.577215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.577215 (E_RNA) where: Base-Base interactions energy: -134.717 where: short stacking energy: -70.462 Base-Backbone interact. energy: 1.867 local terms energy: -104.728066 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.168 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -10.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -583.138938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.138938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.138938 (E_RNA) where: Base-Base interactions energy: -406.571 where: short stacking energy: -171.635 Base-Backbone interact. energy: -1.525 local terms energy: -175.042660 where: bonds (distance) C4'-P energy: -33.990 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -35.374 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -45.097 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: 2, replica: 3 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.375429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.375429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.375429 (E_RNA) where: Base-Base interactions energy: -420.783 where: short stacking energy: -170.518 Base-Backbone interact. energy: -0.179 local terms energy: -170.413322 where: bonds (distance) C4'-P energy: -32.686 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -38.278 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -47.437 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: 8 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -558.563735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.563735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.563735 (E_RNA) where: Base-Base interactions energy: -398.668 where: short stacking energy: -170.242 Base-Backbone interact. energy: -0.821 local terms energy: -159.074162 where: bonds (distance) C4'-P energy: -28.862 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -46.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -554.975484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.975484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.975484 (E_RNA) where: Base-Base interactions energy: -383.289 where: short stacking energy: -172.887 Base-Backbone interact. energy: -0.212 local terms energy: -171.474295 where: bonds (distance) C4'-P energy: -27.867 bonds (distance) P-C4' energy: -34.536 flat angles C4'-P-C4' energy: -38.520 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -42.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -538.338818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.338818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.338818 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -165.541 Base-Backbone interact. energy: -0.991 local terms energy: -157.233715 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -32.030 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -15.846 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -480.060209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.060209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.060209 (E_RNA) where: Base-Base interactions energy: -335.205 where: short stacking energy: -137.481 Base-Backbone interact. energy: -0.468 local terms energy: -144.387067 where: bonds (distance) C4'-P energy: -29.403 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -465.751840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.751840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.751840 (E_RNA) where: Base-Base interactions energy: -316.311 where: short stacking energy: -140.500 Base-Backbone interact. energy: 0.258 local terms energy: -149.698900 where: bonds (distance) C4'-P energy: -21.555 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -35.290 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -43.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -382.462936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.462936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.462936 (E_RNA) where: Base-Base interactions energy: -263.501 where: short stacking energy: -110.626 Base-Backbone interact. energy: 0.932 local terms energy: -119.893962 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -11.717 tors. eta vs tors. theta energy: -21.362 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: 10 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -313.797059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.797059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.797059 (E_RNA) where: Base-Base interactions energy: -193.672 where: short stacking energy: -106.870 Base-Backbone interact. energy: 0.112 local terms energy: -120.237590 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -16.116 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: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -246.564145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.564145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.564145 (E_RNA) where: Base-Base interactions energy: -133.665 where: short stacking energy: -84.095 Base-Backbone interact. energy: 0.586 local terms energy: -113.484345 where: bonds (distance) C4'-P energy: -22.832 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -20.557 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -595.182878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.182878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.182878 (E_RNA) where: Base-Base interactions energy: -420.848 where: short stacking energy: -183.172 Base-Backbone interact. energy: -0.313 local terms energy: -174.021233 where: bonds (distance) C4'-P energy: -31.396 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -36.034 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -51.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -582.072973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.072973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072973 (E_RNA) where: Base-Base interactions energy: -412.686 where: short stacking energy: -182.860 Base-Backbone interact. energy: 0.194 local terms energy: -169.581050 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -47.175 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: 3, replica: 8 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -557.727457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.727457 (E_RNA) where: Base-Base interactions energy: -382.232 where: short stacking energy: -167.721 Base-Backbone interact. energy: -0.169 local terms energy: -175.326698 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -49.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -543.323970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.323970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.323970 (E_RNA) where: Base-Base interactions energy: -377.387 where: short stacking energy: -166.135 Base-Backbone interact. energy: -1.473 local terms energy: -164.464309 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -45.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -527.869047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.869047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.869047 (E_RNA) where: Base-Base interactions energy: -371.114 where: short stacking energy: -156.388 Base-Backbone interact. energy: -0.492 local terms energy: -156.262604 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -32.460 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -44.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -483.060790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.060790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.060790 (E_RNA) where: Base-Base interactions energy: -333.161 where: short stacking energy: -141.660 Base-Backbone interact. energy: -0.165 local terms energy: -149.734811 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -30.974 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -475.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758914 (E_RNA) where: Base-Base interactions energy: -344.652 where: short stacking energy: -145.304 Base-Backbone interact. energy: 0.321 local terms energy: -131.427494 where: bonds (distance) C4'-P energy: -30.939 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -14.403 tors. eta vs tors. theta energy: -28.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -394.294165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.294165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.294165 (E_RNA) where: Base-Base interactions energy: -270.206 where: short stacking energy: -114.618 Base-Backbone interact. energy: 1.484 local terms energy: -125.572135 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -21.530 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -23.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -285.137373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.137373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.137373 (E_RNA) where: Base-Base interactions energy: -171.363 where: short stacking energy: -90.980 Base-Backbone interact. energy: 0.424 local terms energy: -114.197862 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -22.511 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -16.551 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: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -240.861759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.861759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.861759 (E_RNA) where: Base-Base interactions energy: -142.054 where: short stacking energy: -69.608 Base-Backbone interact. energy: -1.663 local terms energy: -97.144853 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -18.330 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -15.186 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: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -609.971106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971106 (E_RNA) where: Base-Base interactions energy: -427.221 where: short stacking energy: -186.254 Base-Backbone interact. energy: -0.705 local terms energy: -182.044867 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -50.298 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: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -580.091656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.091656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091656 (E_RNA) where: Base-Base interactions energy: -406.073 where: short stacking energy: -177.124 Base-Backbone interact. energy: -0.350 local terms energy: -173.669233 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -34.627 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -53.013 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: 259 Temperature: 1.000000 Total energy: -561.028647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028647 (E_RNA) where: Base-Base interactions energy: -395.730 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.415 local terms energy: -164.883074 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -32.540 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -48.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.370437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.370437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.370437 (E_RNA) where: Base-Base interactions energy: -395.960 where: short stacking energy: -167.494 Base-Backbone interact. energy: -0.024 local terms energy: -158.387138 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -42.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -529.252796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.252796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.252796 (E_RNA) where: Base-Base interactions energy: -365.895 where: short stacking energy: -162.019 Base-Backbone interact. energy: -0.416 local terms energy: -162.941696 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -48.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -471.034271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.034271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.034271 (E_RNA) where: Base-Base interactions energy: -325.604 where: short stacking energy: -133.980 Base-Backbone interact. energy: 0.375 local terms energy: -145.805458 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -33.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -464.979863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.979863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.979863 (E_RNA) where: Base-Base interactions energy: -316.302 where: short stacking energy: -134.717 Base-Backbone interact. energy: 0.171 local terms energy: -148.849234 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -38.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -299.586384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.586384 (E_RNA) where: Base-Base interactions energy: -191.344 where: short stacking energy: -94.687 Base-Backbone interact. energy: -0.701 local terms energy: -107.541404 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -17.001 tors. eta vs tors. theta energy: -18.790 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: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -394.823183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.823183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.823183 (E_RNA) where: Base-Base interactions energy: -260.378 where: short stacking energy: -121.914 Base-Backbone interact. energy: -0.235 local terms energy: -134.210332 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -31.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -249.530375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.530375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.530375 (E_RNA) where: Base-Base interactions energy: -140.068 where: short stacking energy: -71.459 Base-Backbone interact. energy: -0.755 local terms energy: -108.706803 where: bonds (distance) C4'-P energy: -23.594 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -26.882 flat angles P-C4'-P energy: -9.829 tors. eta vs tors. theta energy: -15.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -602.267097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.267097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.267097 (E_RNA) where: Base-Base interactions energy: -431.311 where: short stacking energy: -166.520 Base-Backbone interact. energy: -0.093 local terms energy: -170.863101 where: bonds (distance) C4'-P energy: -29.663 bonds (distance) P-C4' energy: -31.442 flat angles C4'-P-C4' energy: -37.495 flat angles P-C4'-P energy: -25.239 tors. eta vs tors. theta energy: -47.024 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: 260 Temperature: 0.950000 Total energy: -570.644010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.644010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.644010 (E_RNA) where: Base-Base interactions energy: -404.135 where: short stacking energy: -165.174 Base-Backbone interact. energy: -0.166 local terms energy: -166.342550 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -38.890 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -43.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -551.610874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610874 (E_RNA) where: Base-Base interactions energy: -385.611 where: short stacking energy: -174.172 Base-Backbone interact. energy: -1.970 local terms energy: -164.029304 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -22.816 tors. eta vs tors. theta energy: -48.399 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: 5 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -547.998312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.998312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.998312 (E_RNA) where: Base-Base interactions energy: -385.108 where: short stacking energy: -166.665 Base-Backbone interact. energy: -0.816 local terms energy: -162.074036 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -535.727771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.727771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.727771 (E_RNA) where: Base-Base interactions energy: -367.532 where: short stacking energy: -156.689 Base-Backbone interact. energy: -0.330 local terms energy: -167.865700 where: bonds (distance) C4'-P energy: -36.060 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -43.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -491.246367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.246367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.246367 (E_RNA) where: Base-Base interactions energy: -340.861 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.411 local terms energy: -149.973519 where: bonds (distance) C4'-P energy: -33.782 bonds (distance) P-C4' energy: -31.254 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -32.396 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: 7, replica: 9 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -464.076025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.076025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.076025 (E_RNA) where: Base-Base interactions energy: -326.690 where: short stacking energy: -139.291 Base-Backbone interact. energy: -0.465 local terms energy: -136.920804 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -33.255 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -34.844 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: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -366.084979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.084979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.084979 (E_RNA) where: Base-Base interactions energy: -235.476 where: short stacking energy: -114.814 Base-Backbone interact. energy: -1.069 local terms energy: -129.539367 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -26.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -365.270330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.270330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.270330 (E_RNA) where: Base-Base interactions energy: -245.712 where: short stacking energy: -94.676 Base-Backbone interact. energy: 0.101 local terms energy: -119.659505 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -12.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -203.354281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.354281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.354281 (E_RNA) where: Base-Base interactions energy: -105.133 where: short stacking energy: -60.521 Base-Backbone interact. energy: -0.740 local terms energy: -97.481255 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -21.662 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: 1.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -614.974415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.974415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.974415 (E_RNA) where: Base-Base interactions energy: -431.812 where: short stacking energy: -178.484 Base-Backbone interact. energy: -0.180 local terms energy: -182.982527 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -31.420 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: -46.850 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -567.368286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.368286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.368286 (E_RNA) where: Base-Base interactions energy: -393.595 where: short stacking energy: -176.014 Base-Backbone interact. energy: -0.023 local terms energy: -173.749497 where: bonds (distance) C4'-P energy: -34.161 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -50.405 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: 261 Temperature: 1.000000 Total energy: -566.719095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.719095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719095 (E_RNA) where: Base-Base interactions energy: -390.711 where: short stacking energy: -181.844 Base-Backbone interact. energy: -0.832 local terms energy: -175.175432 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -48.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -542.372284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.372284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.372284 (E_RNA) where: Base-Base interactions energy: -379.473 where: short stacking energy: -162.940 Base-Backbone interact. energy: -0.201 local terms energy: -162.697495 where: bonds (distance) C4'-P energy: -27.872 bonds (distance) P-C4' energy: -33.770 flat angles C4'-P-C4' energy: -37.409 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -42.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -521.875348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.875348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.875348 (E_RNA) where: Base-Base interactions energy: -368.115 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.087 local terms energy: -153.673668 where: bonds (distance) C4'-P energy: -28.696 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -17.615 tors. eta vs tors. theta energy: -45.910 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: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -500.570762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.570762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.570762 (E_RNA) where: Base-Base interactions energy: -360.554 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.060 local terms energy: -139.956907 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -15.855 tors. eta vs tors. theta energy: -41.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -456.103980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.103980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.103980 (E_RNA) where: Base-Base interactions energy: -309.158 where: short stacking energy: -129.002 Base-Backbone interact. energy: -1.065 local terms energy: -145.881134 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -28.490 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.358 tors. eta vs tors. theta energy: -36.847 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: 1 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -385.470813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.470813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.470813 (E_RNA) where: Base-Base interactions energy: -256.660 where: short stacking energy: -107.792 Base-Backbone interact. energy: -0.199 local terms energy: -128.612119 where: bonds (distance) C4'-P energy: -26.569 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.402 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -26.255 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: 10 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -359.371239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.371239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.371239 (E_RNA) where: Base-Base interactions energy: -227.096 where: short stacking energy: -114.718 Base-Backbone interact. energy: 0.745 local terms energy: -133.020633 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -17.035 tors. eta vs tors. theta energy: -29.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -158.038873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.038873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.038873 (E_RNA) where: Base-Base interactions energy: -70.018 where: short stacking energy: -65.137 Base-Backbone interact. energy: -0.613 local terms energy: -87.408264 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -25.014 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -11.276 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -600.509367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.509367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.509367 (E_RNA) where: Base-Base interactions energy: -419.451 where: short stacking energy: -176.534 Base-Backbone interact. energy: -0.299 local terms energy: -180.759274 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -28.352 tors. eta vs tors. theta energy: -48.523 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: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -568.897680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.897680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.897680 (E_RNA) where: Base-Base interactions energy: -400.667 where: short stacking energy: -168.952 Base-Backbone interact. energy: -0.174 local terms energy: -168.057235 where: bonds (distance) C4'-P energy: -26.001 bonds (distance) P-C4' energy: -35.955 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -46.541 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: 2 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -561.035914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.035914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.035914 (E_RNA) where: Base-Base interactions energy: -387.634 where: short stacking energy: -175.816 Base-Backbone interact. energy: -0.921 local terms energy: -172.480516 where: bonds (distance) C4'-P energy: -33.662 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -23.953 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -551.752998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.752998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.752998 (E_RNA) where: Base-Base interactions energy: -392.516 where: short stacking energy: -171.873 Base-Backbone interact. energy: -0.074 local terms energy: -159.162792 where: bonds (distance) C4'-P energy: -25.813 bonds (distance) P-C4' energy: -38.544 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -527.763268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.763268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.763268 (E_RNA) where: Base-Base interactions energy: -376.406 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.133 local terms energy: -151.224949 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -43.120 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: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -478.690422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690422 (E_RNA) where: Base-Base interactions energy: -340.385 where: short stacking energy: -142.467 Base-Backbone interact. energy: -0.661 local terms energy: -137.644430 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -36.852 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: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -447.398934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.398934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.398934 (E_RNA) where: Base-Base interactions energy: -303.345 where: short stacking energy: -127.089 Base-Backbone interact. energy: -0.520 local terms energy: -143.533684 where: bonds (distance) C4'-P energy: -19.877 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -23.045 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -371.096232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.096232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.096232 (E_RNA) where: Base-Base interactions energy: -250.382 where: short stacking energy: -109.333 Base-Backbone interact. energy: -0.241 local terms energy: -120.473430 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -23.748 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -25.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -302.413452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.413452 (E_RNA) where: Base-Base interactions energy: -189.935 where: short stacking energy: -96.217 Base-Backbone interact. energy: -0.181 local terms energy: -112.297029 where: bonds (distance) C4'-P energy: -25.611 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -23.465 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -19.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -245.774108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.774108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.774108 (E_RNA) where: Base-Base interactions energy: -148.265 where: short stacking energy: -71.943 Base-Backbone interact. energy: 2.404 local terms energy: -99.912909 where: bonds (distance) C4'-P energy: -27.001 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -14.803 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -601.152020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.152020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.152020 (E_RNA) where: Base-Base interactions energy: -413.440 where: short stacking energy: -185.928 Base-Backbone interact. energy: -0.589 local terms energy: -187.123480 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -40.555 flat angles P-C4'-P energy: -29.426 tors. eta vs tors. theta energy: -53.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -578.488373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.488373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.488373 (E_RNA) where: Base-Base interactions energy: -403.805 where: short stacking energy: -180.798 Base-Backbone interact. energy: -0.149 local terms energy: -174.534902 where: bonds (distance) C4'-P energy: -25.517 bonds (distance) P-C4' energy: -34.567 flat angles C4'-P-C4' energy: -39.210 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -49.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -570.917591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.917591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.917591 (E_RNA) where: Base-Base interactions energy: -394.111 where: short stacking energy: -173.947 Base-Backbone interact. energy: -0.103 local terms energy: -176.704336 where: bonds (distance) C4'-P energy: -29.327 bonds (distance) P-C4' energy: -37.425 flat angles C4'-P-C4' energy: -38.029 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -51.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -540.518437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.518437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.518437 (E_RNA) where: Base-Base interactions energy: -377.736 where: short stacking energy: -162.941 Base-Backbone interact. energy: -0.299 local terms energy: -162.483603 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -33.664 flat angles C4'-P-C4' energy: -37.270 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -44.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -539.050986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.050986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.050986 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.884 local terms energy: -157.303767 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -462.867686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.867686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.867686 (E_RNA) where: Base-Base interactions energy: -331.499 where: short stacking energy: -126.536 Base-Backbone interact. energy: -0.226 local terms energy: -131.142259 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -35.197 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -12.903 tors. eta vs tors. theta energy: -25.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -459.762266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.762266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.762266 (E_RNA) where: Base-Base interactions energy: -314.756 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.077 local terms energy: -144.929878 where: bonds (distance) C4'-P energy: -26.324 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -34.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -358.438015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.438015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.438015 (E_RNA) where: Base-Base interactions energy: -249.368 where: short stacking energy: -107.620 Base-Backbone interact. energy: -1.242 local terms energy: -107.828605 where: bonds (distance) C4'-P energy: -19.764 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -24.094 flat angles P-C4'-P energy: -14.682 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: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -342.740041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.740041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.740041 (E_RNA) where: Base-Base interactions energy: -221.676 where: short stacking energy: -114.569 Base-Backbone interact. energy: -0.347 local terms energy: -120.716504 where: bonds (distance) C4'-P energy: -30.114 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -24.557 flat angles P-C4'-P energy: -16.923 tors. eta vs tors. theta energy: -22.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -244.594425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.594425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.594425 (E_RNA) where: Base-Base interactions energy: -156.215 where: short stacking energy: -74.314 Base-Backbone interact. energy: -0.501 local terms energy: -87.878645 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -24.666 flat angles C4'-P-C4' energy: -20.135 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -15.249 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: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -596.943572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.943572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.943572 (E_RNA) where: Base-Base interactions energy: -433.700 where: short stacking energy: -180.338 Base-Backbone interact. energy: -0.109 local terms energy: -163.134358 where: bonds (distance) C4'-P energy: -28.469 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -47.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -581.970262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.970262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.970262 (E_RNA) where: Base-Base interactions energy: -407.975 where: short stacking energy: -182.039 Base-Backbone interact. energy: -0.125 local terms energy: -173.870857 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -39.149 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -51.545 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: 264 Temperature: 1.000000 Total energy: -578.019902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.019902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.019902 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -182.831 Base-Backbone interact. energy: -0.986 local terms energy: -173.643127 where: bonds (distance) C4'-P energy: -28.970 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -33.318 flat angles P-C4'-P energy: -29.675 tors. eta vs tors. theta energy: -52.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -559.005587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.005587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.005587 (E_RNA) where: Base-Base interactions energy: -406.569 where: short stacking energy: -169.409 Base-Backbone interact. energy: -0.448 local terms energy: -151.988173 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -546.513804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.513804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.513804 (E_RNA) where: Base-Base interactions energy: -381.271 where: short stacking energy: -161.968 Base-Backbone interact. energy: -0.107 local terms energy: -165.136141 where: bonds (distance) C4'-P energy: -32.744 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -37.989 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -495.028901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.028901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.028901 (E_RNA) where: Base-Base interactions energy: -348.016 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.016 local terms energy: -146.996792 where: bonds (distance) C4'-P energy: -19.637 bonds (distance) P-C4' energy: -23.698 flat angles C4'-P-C4' energy: -35.169 flat angles P-C4'-P energy: -26.180 tors. eta vs tors. theta energy: -42.313 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: 264 Temperature: 1.200000 Total energy: -461.763723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.763723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.763723 (E_RNA) where: Base-Base interactions energy: -322.373 where: short stacking energy: -139.199 Base-Backbone interact. energy: -1.019 local terms energy: -138.372309 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -14.246 tors. eta vs tors. theta energy: -35.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -367.894476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.894476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.894476 (E_RNA) where: Base-Base interactions energy: -238.432 where: short stacking energy: -104.548 Base-Backbone interact. energy: 0.850 local terms energy: -130.313014 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -22.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -331.502526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.502526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.502526 (E_RNA) where: Base-Base interactions energy: -208.980 where: short stacking energy: -99.935 Base-Backbone interact. energy: -1.173 local terms energy: -121.350322 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -20.099 tors. eta vs tors. theta energy: -27.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -236.486315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.486315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.486315 (E_RNA) where: Base-Base interactions energy: -134.600 where: short stacking energy: -77.511 Base-Backbone interact. energy: -0.595 local terms energy: -101.291294 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -22.767 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -13.869 tors. eta vs tors. theta energy: -13.886 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: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -589.857053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.857053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.857053 (E_RNA) where: Base-Base interactions energy: -415.398 where: short stacking energy: -169.303 Base-Backbone interact. energy: 0.309 local terms energy: -174.768227 where: bonds (distance) C4'-P energy: -32.931 bonds (distance) P-C4' energy: -31.928 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -596.661610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.661610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.661610 (E_RNA) where: Base-Base interactions energy: -418.010 where: short stacking energy: -176.771 Base-Backbone interact. energy: -0.002 local terms energy: -178.649736 where: bonds (distance) C4'-P energy: -29.743 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -26.681 tors. eta vs tors. theta energy: -51.724 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: 8 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -577.820599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.820599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.820599 (E_RNA) where: Base-Base interactions energy: -405.572 where: short stacking energy: -187.870 Base-Backbone interact. energy: -0.919 local terms energy: -171.330147 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -34.425 flat angles C4'-P-C4' energy: -36.340 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -53.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -552.206162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.206162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.206162 (E_RNA) where: Base-Base interactions energy: -387.033 where: short stacking energy: -169.826 Base-Backbone interact. energy: -0.091 local terms energy: -165.082556 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -36.805 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -529.080209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.080209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.080209 (E_RNA) where: Base-Base interactions energy: -359.590 where: short stacking energy: -160.563 Base-Backbone interact. energy: 0.053 local terms energy: -169.543710 where: bonds (distance) C4'-P energy: -32.312 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -46.249 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: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -476.648457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.648457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.648457 (E_RNA) where: Base-Base interactions energy: -331.862 where: short stacking energy: -147.975 Base-Backbone interact. energy: -0.116 local terms energy: -144.670506 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -30.496 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -504.543334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.543334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.543334 (E_RNA) where: Base-Base interactions energy: -348.885 where: short stacking energy: -131.151 Base-Backbone interact. energy: -0.831 local terms energy: -154.827169 where: bonds (distance) C4'-P energy: -26.093 bonds (distance) P-C4' energy: -30.568 flat angles C4'-P-C4' energy: -38.383 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -38.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -339.670278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.670278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.670278 (E_RNA) where: Base-Base interactions energy: -214.493 where: short stacking energy: -92.795 Base-Backbone interact. energy: -0.109 local terms energy: -125.067403 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -22.431 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: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -377.406643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.406643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.406643 (E_RNA) where: Base-Base interactions energy: -254.173 where: short stacking energy: -114.618 Base-Backbone interact. energy: -1.038 local terms energy: -122.195794 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -23.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -285.592719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.592719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.592719 (E_RNA) where: Base-Base interactions energy: -168.259 where: short stacking energy: -84.244 Base-Backbone interact. energy: -0.375 local terms energy: -116.958787 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -29.341 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -16.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -595.296521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296521 (E_RNA) where: Base-Base interactions energy: -427.530 where: short stacking energy: -169.674 Base-Backbone interact. energy: -1.339 local terms energy: -166.428347 where: bonds (distance) C4'-P energy: -35.034 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -35.350 flat angles P-C4'-P energy: -23.683 tors. eta vs tors. theta energy: -46.392 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: 3 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -586.006409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.006409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.006409 (E_RNA) where: Base-Base interactions energy: -405.461 where: short stacking energy: -183.723 Base-Backbone interact. energy: -2.003 local terms energy: -178.542336 where: bonds (distance) C4'-P energy: -37.687 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -26.803 tors. eta vs tors. theta energy: -53.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -559.803009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.803009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.803009 (E_RNA) where: Base-Base interactions energy: -392.535 where: short stacking energy: -172.322 Base-Backbone interact. energy: -2.784 local terms energy: -164.484460 where: bonds (distance) C4'-P energy: -28.781 bonds (distance) P-C4' energy: -25.960 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -47.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -551.589214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.589214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.589214 (E_RNA) where: Base-Base interactions energy: -385.219 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.425 local terms energy: -165.945562 where: bonds (distance) C4'-P energy: -27.489 bonds (distance) P-C4' energy: -36.131 flat angles C4'-P-C4' energy: -33.367 flat angles P-C4'-P energy: -27.527 tors. eta vs tors. theta energy: -41.432 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: 5 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -548.170744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.170744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.170744 (E_RNA) where: Base-Base interactions energy: -382.246 where: short stacking energy: -168.859 Base-Backbone interact. energy: -0.470 local terms energy: -165.454804 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -24.089 tors. eta vs tors. theta energy: -44.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -464.766003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.766003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.766003 (E_RNA) where: Base-Base interactions energy: -328.771 where: short stacking energy: -134.678 Base-Backbone interact. energy: 0.734 local terms energy: -136.728652 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -17.528 tors. eta vs tors. theta energy: -32.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -491.100679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.100679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.100679 (E_RNA) where: Base-Base interactions energy: -352.811 where: short stacking energy: -145.022 Base-Backbone interact. energy: 0.825 local terms energy: -139.114104 where: bonds (distance) C4'-P energy: -26.212 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -39.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -374.621857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.621857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.621857 (E_RNA) where: Base-Base interactions energy: -247.309 where: short stacking energy: -115.930 Base-Backbone interact. energy: 0.163 local terms energy: -127.475368 where: bonds (distance) C4'-P energy: -21.253 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -17.928 tors. eta vs tors. theta energy: -28.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -389.037179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.037179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.037179 (E_RNA) where: Base-Base interactions energy: -253.428 where: short stacking energy: -110.196 Base-Backbone interact. energy: -0.292 local terms energy: -135.317104 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -23.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -319.391776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.391776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.391776 (E_RNA) where: Base-Base interactions energy: -215.099 where: short stacking energy: -84.439 Base-Backbone interact. energy: -0.322 local terms energy: -103.970371 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -22.431 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -15.910 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: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -578.862639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.862639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.862639 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.282 local terms energy: -171.932689 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -38.002 flat angles P-C4'-P energy: -29.252 tors. eta vs tors. theta energy: -46.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -583.351524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.351524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.351524 (E_RNA) where: Base-Base interactions energy: -414.836 where: short stacking energy: -173.611 Base-Backbone interact. energy: 0.147 local terms energy: -168.662050 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -32.789 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -49.428 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: 3 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -581.987725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.987725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987725 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -172.583 Base-Backbone interact. energy: -0.450 local terms energy: -175.269689 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -29.843 flat angles C4'-P-C4' energy: -37.379 flat angles P-C4'-P energy: -24.502 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -543.515806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.515806 (E_RNA) where: Base-Base interactions energy: -386.788 where: short stacking energy: -159.787 Base-Backbone interact. energy: -0.731 local terms energy: -155.996723 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -19.436 tors. eta vs tors. theta energy: -44.047 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: 5, replica: 5 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -551.444434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.444434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.444434 (E_RNA) where: Base-Base interactions energy: -387.860 where: short stacking energy: -172.284 Base-Backbone interact. energy: -0.164 local terms energy: -163.420760 where: bonds (distance) C4'-P energy: -30.770 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -47.079 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -512.030952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.030952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.030952 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -158.078 Base-Backbone interact. energy: -1.915 local terms energy: -144.935776 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -32.891 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -43.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -466.583527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.583527 (E_RNA) where: Base-Base interactions energy: -326.306 where: short stacking energy: -132.419 Base-Backbone interact. energy: -0.157 local terms energy: -140.120803 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -34.092 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -379.127305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.127305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.127305 (E_RNA) where: Base-Base interactions energy: -249.011 where: short stacking energy: -110.525 Base-Backbone interact. energy: -1.090 local terms energy: -129.026562 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -30.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -337.978836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.978836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.978836 (E_RNA) where: Base-Base interactions energy: -211.890 where: short stacking energy: -109.428 Base-Backbone interact. energy: -0.172 local terms energy: -125.917442 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.295 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -24.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -307.732167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.732167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.732167 (E_RNA) where: Base-Base interactions energy: -201.503 where: short stacking energy: -105.220 Base-Backbone interact. energy: -0.259 local terms energy: -105.970591 where: bonds (distance) C4'-P energy: -14.007 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -27.624 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -21.534 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: 268 Temperature: 0.900000 Total energy: -602.048158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.048158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.048158 (E_RNA) where: Base-Base interactions energy: -426.577 where: short stacking energy: -165.075 Base-Backbone interact. energy: -1.168 local terms energy: -174.303143 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -28.981 tors. eta vs tors. theta energy: -48.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -570.983414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.983414 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -168.363 Base-Backbone interact. energy: -1.059 local terms energy: -169.009742 where: bonds (distance) C4'-P energy: -34.786 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -35.007 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -45.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -545.966998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.966998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.966998 (E_RNA) where: Base-Base interactions energy: -380.705 where: short stacking energy: -153.320 Base-Backbone interact. energy: -0.355 local terms energy: -164.906393 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -36.430 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -43.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -552.281180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.281180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.281180 (E_RNA) where: Base-Base interactions energy: -383.519 where: short stacking energy: -168.164 Base-Backbone interact. energy: -0.049 local terms energy: -168.712610 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -34.383 flat angles P-C4'-P energy: -26.572 tors. eta vs tors. theta energy: -49.996 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: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -527.346245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.346245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.346245 (E_RNA) where: Base-Base interactions energy: -365.127 where: short stacking energy: -165.238 Base-Backbone interact. energy: -0.611 local terms energy: -161.608382 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -30.486 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -46.658 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: 268 Temperature: 1.150000 Total energy: -505.821892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.821892 (E_RNA) where: Base-Base interactions energy: -350.207 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.692 local terms energy: -154.923605 where: bonds (distance) C4'-P energy: -33.391 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -463.836509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.836509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.836509 (E_RNA) where: Base-Base interactions energy: -315.690 where: short stacking energy: -134.797 Base-Backbone interact. energy: 1.700 local terms energy: -149.846807 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -39.477 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: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -382.216273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.216273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.216273 (E_RNA) where: Base-Base interactions energy: -261.439 where: short stacking energy: -117.471 Base-Backbone interact. energy: -0.244 local terms energy: -120.532595 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -24.364 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -25.330 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: 10 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -358.676749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.676749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.676749 (E_RNA) where: Base-Base interactions energy: -237.289 where: short stacking energy: -100.443 Base-Backbone interact. energy: -0.450 local terms energy: -120.938263 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -29.653 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -23.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -288.095051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.095051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.095051 (E_RNA) where: Base-Base interactions energy: -196.764 where: short stacking energy: -73.159 Base-Backbone interact. energy: -0.607 local terms energy: -90.723936 where: bonds (distance) C4'-P energy: -24.804 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -9.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -607.407576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.407576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.407576 (E_RNA) where: Base-Base interactions energy: -429.330 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.498 local terms energy: -177.579272 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.151 flat angles C4'-P-C4' energy: -36.950 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.639 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: 7 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -551.552199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.552199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.552199 (E_RNA) where: Base-Base interactions energy: -384.576 where: short stacking energy: -152.140 Base-Backbone interact. energy: -0.157 local terms energy: -166.818926 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -40.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -556.142551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142551 (E_RNA) where: Base-Base interactions energy: -381.599 where: short stacking energy: -163.000 Base-Backbone interact. energy: -0.342 local terms energy: -174.201522 where: bonds (distance) C4'-P energy: -32.119 bonds (distance) P-C4' energy: -35.495 flat angles C4'-P-C4' energy: -36.332 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -45.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -548.864903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.864903 (E_RNA) where: Base-Base interactions energy: -381.251 where: short stacking energy: -160.615 Base-Backbone interact. energy: -0.500 local terms energy: -167.113548 where: bonds (distance) C4'-P energy: -31.913 bonds (distance) P-C4' energy: -29.196 flat angles C4'-P-C4' energy: -33.943 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -44.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -543.230441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.230441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.230441 (E_RNA) where: Base-Base interactions energy: -386.809 where: short stacking energy: -164.047 Base-Backbone interact. energy: -0.570 local terms energy: -155.851834 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.745 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.225 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: 6, replica: 6 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -505.944941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944941 (E_RNA) where: Base-Base interactions energy: -359.384 where: short stacking energy: -166.267 Base-Backbone interact. energy: -0.474 local terms energy: -146.086430 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -46.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -454.652319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.652319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.652319 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -124.089 Base-Backbone interact. energy: -0.584 local terms energy: -138.474982 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -33.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -434.092597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.092597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.092597 (E_RNA) where: Base-Base interactions energy: -303.350 where: short stacking energy: -129.832 Base-Backbone interact. energy: -0.207 local terms energy: -130.535849 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -31.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -353.396743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.396743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.396743 (E_RNA) where: Base-Base interactions energy: -231.322 where: short stacking energy: -118.144 Base-Backbone interact. energy: -0.941 local terms energy: -121.133940 where: bonds (distance) C4'-P energy: -17.806 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -14.633 tors. eta vs tors. theta energy: -26.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -267.640668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.640668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.640668 (E_RNA) where: Base-Base interactions energy: -173.303 where: short stacking energy: -71.315 Base-Backbone interact. energy: -0.039 local terms energy: -94.298455 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -14.259 flat angles C4'-P-C4' energy: -21.490 flat angles P-C4'-P energy: -21.647 tors. eta vs tors. theta energy: -9.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -613.232557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.232557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.232557 (E_RNA) where: Base-Base interactions energy: -446.882 where: short stacking energy: -174.528 Base-Backbone interact. energy: -0.525 local terms energy: -165.825447 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -36.745 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -49.998 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: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -554.076738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.076738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.076738 (E_RNA) where: Base-Base interactions energy: -401.919 where: short stacking energy: -154.542 Base-Backbone interact. energy: -0.565 local terms energy: -151.593445 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -39.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -549.804463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.804463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.804463 (E_RNA) where: Base-Base interactions energy: -378.048 where: short stacking energy: -167.009 Base-Backbone interact. energy: -1.115 local terms energy: -170.641857 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -28.246 tors. eta vs tors. theta energy: -40.870 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: 2 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -561.666193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.666193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.666193 (E_RNA) where: Base-Base interactions energy: -397.875 where: short stacking energy: -167.708 Base-Backbone interact. energy: -1.151 local terms energy: -162.639644 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -48.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -518.100740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.100740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.100740 (E_RNA) where: Base-Base interactions energy: -366.999 where: short stacking energy: -150.999 Base-Backbone interact. energy: 1.413 local terms energy: -152.514793 where: bonds (distance) C4'-P energy: -27.206 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -42.545 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: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -532.320801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.320801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.320801 (E_RNA) where: Base-Base interactions energy: -379.786 where: short stacking energy: -170.743 Base-Backbone interact. energy: -0.082 local terms energy: -152.453614 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -25.178 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -48.760 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: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -439.516647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.516647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.516647 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -123.106 Base-Backbone interact. energy: 0.960 local terms energy: -131.601737 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -30.212 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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -442.196041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.196041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.196041 (E_RNA) where: Base-Base interactions energy: -314.777 where: short stacking energy: -127.713 Base-Backbone interact. energy: -0.713 local terms energy: -126.706310 where: bonds (distance) C4'-P energy: -20.250 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -31.865 flat angles P-C4'-P energy: -16.776 tors. eta vs tors. theta energy: -29.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -364.636041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.636041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.636041 (E_RNA) where: Base-Base interactions energy: -236.468 where: short stacking energy: -92.327 Base-Backbone interact. energy: -1.441 local terms energy: -126.727026 where: bonds (distance) C4'-P energy: -21.593 bonds (distance) P-C4' energy: -32.146 flat angles C4'-P-C4' energy: -35.928 flat angles P-C4'-P energy: -10.999 tors. eta vs tors. theta energy: -26.061 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: 270 Temperature: 1.350000 Total energy: -261.829229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.829229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.829229 (E_RNA) where: Base-Base interactions energy: -157.213 where: short stacking energy: -63.814 Base-Backbone interact. energy: -1.013 local terms energy: -103.603311 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -27.606 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -1.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -611.807893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.807893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.807893 (E_RNA) where: Base-Base interactions energy: -440.701 where: short stacking energy: -172.389 Base-Backbone interact. energy: -0.317 local terms energy: -170.789605 where: bonds (distance) C4'-P energy: -31.038 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -563.986040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.986040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.986040 (E_RNA) where: Base-Base interactions energy: -396.008 where: short stacking energy: -152.097 Base-Backbone interact. energy: -2.139 local terms energy: -165.838753 where: bonds (distance) C4'-P energy: -31.144 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -35.992 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -43.086 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: 5 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -549.848986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.848986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848986 (E_RNA) where: Base-Base interactions energy: -394.820 where: short stacking energy: -159.616 Base-Backbone interact. energy: -0.051 local terms energy: -154.977429 where: bonds (distance) C4'-P energy: -32.726 bonds (distance) P-C4' energy: -30.627 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -20.673 tors. eta vs tors. theta energy: -39.969 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: 2 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -564.653151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653151 (E_RNA) where: Base-Base interactions energy: -397.530 where: short stacking energy: -156.411 Base-Backbone interact. energy: 0.710 local terms energy: -167.832732 where: bonds (distance) C4'-P energy: -28.903 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -24.975 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -512.049125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.049125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.049125 (E_RNA) where: Base-Base interactions energy: -365.759 where: short stacking energy: -154.976 Base-Backbone interact. energy: -0.328 local terms energy: -145.963032 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -27.142 tors. eta vs tors. theta energy: -32.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -524.478924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.478924 (E_RNA) where: Base-Base interactions energy: -367.851 where: short stacking energy: -158.610 Base-Backbone interact. energy: -0.948 local terms energy: -155.679932 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -33.248 flat angles P-C4'-P energy: -22.970 tors. eta vs tors. theta energy: -47.566 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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -447.943403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.943403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.943403 (E_RNA) where: Base-Base interactions energy: -309.193 where: short stacking energy: -124.861 Base-Backbone interact. energy: -0.364 local terms energy: -138.386588 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -30.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -454.531532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.531532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.531532 (E_RNA) where: Base-Base interactions energy: -317.648 where: short stacking energy: -133.971 Base-Backbone interact. energy: -0.124 local terms energy: -136.759233 where: bonds (distance) C4'-P energy: -27.885 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -39.226 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: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -322.325310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.325310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.325310 (E_RNA) where: Base-Base interactions energy: -201.245 where: short stacking energy: -106.285 Base-Backbone interact. energy: -0.747 local terms energy: -120.332524 where: bonds (distance) C4'-P energy: -26.176 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -14.213 tors. eta vs tors. theta energy: -26.248 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: 4 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -232.925116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.925116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.925116 (E_RNA) where: Base-Base interactions energy: -149.432 where: short stacking energy: -72.176 Base-Backbone interact. energy: 0.213 local terms energy: -83.706284 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -23.610 flat angles C4'-P-C4' energy: -13.200 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -8.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.624824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.624824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.624824 (E_RNA) where: Base-Base interactions energy: -425.047 where: short stacking energy: -165.517 Base-Backbone interact. energy: 0.207 local terms energy: -176.785193 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -25.405 tors. eta vs tors. theta energy: -48.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -567.431281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.431281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.431281 (E_RNA) where: Base-Base interactions energy: -408.126 where: short stacking energy: -158.564 Base-Backbone interact. energy: -2.482 local terms energy: -156.822741 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -45.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -573.754142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.754142 (E_RNA) where: Base-Base interactions energy: -414.537 where: short stacking energy: -167.061 Base-Backbone interact. energy: -0.017 local terms energy: -159.200019 where: bonds (distance) C4'-P energy: -23.927 bonds (distance) P-C4' energy: -32.160 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -46.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -547.738842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.738842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.738842 (E_RNA) where: Base-Base interactions energy: -384.115 where: short stacking energy: -168.065 Base-Backbone interact. energy: -0.104 local terms energy: -163.519541 where: bonds (distance) C4'-P energy: -29.367 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -23.983 tors. eta vs tors. theta energy: -42.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -529.448293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.448293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.448293 (E_RNA) where: Base-Base interactions energy: -369.772 where: short stacking energy: -162.261 Base-Backbone interact. energy: -0.587 local terms energy: -159.089417 where: bonds (distance) C4'-P energy: -30.137 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -35.202 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -41.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -494.396934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.396934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.396934 (E_RNA) where: Base-Base interactions energy: -351.580 where: short stacking energy: -136.220 Base-Backbone interact. energy: -1.729 local terms energy: -141.087491 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -16.314 flat angles C4'-P-C4' energy: -36.239 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -451.063024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.063024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.063024 (E_RNA) where: Base-Base interactions energy: -309.983 where: short stacking energy: -128.493 Base-Backbone interact. energy: -0.533 local terms energy: -140.547175 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -28.583 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -32.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -440.598037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.598037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.598037 (E_RNA) where: Base-Base interactions energy: -305.715 where: short stacking energy: -135.303 Base-Backbone interact. energy: -0.465 local terms energy: -134.417268 where: bonds (distance) C4'-P energy: -19.686 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -342.069075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.069075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.069075 (E_RNA) where: Base-Base interactions energy: -226.033 where: short stacking energy: -96.795 Base-Backbone interact. energy: -0.647 local terms energy: -115.389769 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -25.996 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -242.247079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.247079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.247079 (E_RNA) where: Base-Base interactions energy: -145.879 where: short stacking energy: -63.174 Base-Backbone interact. energy: 2.159 local terms energy: -98.526803 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -23.913 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -9.281 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -599.916066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.916066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.916066 (E_RNA) where: Base-Base interactions energy: -430.341 where: short stacking energy: -173.587 Base-Backbone interact. energy: -1.779 local terms energy: -167.795912 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -48.553 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: 5 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -571.739191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.739191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.739191 (E_RNA) where: Base-Base interactions energy: -408.603 where: short stacking energy: -173.799 Base-Backbone interact. energy: -0.057 local terms energy: -163.079306 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -44.380 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: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -558.456108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.456108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.456108 (E_RNA) where: Base-Base interactions energy: -394.304 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.275 local terms energy: -163.877506 where: bonds (distance) C4'-P energy: -32.527 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -34.523 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -42.725 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: 3 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -541.857940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.857940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.857940 (E_RNA) where: Base-Base interactions energy: -389.384 where: short stacking energy: -176.173 Base-Backbone interact. energy: -1.364 local terms energy: -151.110061 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -22.847 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -47.508 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: 5, replica: 2 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -573.068470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.068470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.068470 (E_RNA) where: Base-Base interactions energy: -407.246 where: short stacking energy: -173.238 Base-Backbone interact. energy: -0.241 local terms energy: -165.581576 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -34.131 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: -47.401 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: 6 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -507.465885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.465885 (E_RNA) where: Base-Base interactions energy: -345.360 where: short stacking energy: -138.840 Base-Backbone interact. energy: -0.883 local terms energy: -161.223156 where: bonds (distance) C4'-P energy: -34.240 bonds (distance) P-C4' energy: -31.370 flat angles C4'-P-C4' energy: -35.266 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -36.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -454.623885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.623885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.623885 (E_RNA) where: Base-Base interactions energy: -321.718 where: short stacking energy: -125.672 Base-Backbone interact. energy: 0.793 local terms energy: -133.699201 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -34.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -366.513210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.513210 (E_RNA) where: Base-Base interactions energy: -256.012 where: short stacking energy: -130.112 Base-Backbone interact. energy: 0.518 local terms energy: -111.019052 where: bonds (distance) C4'-P energy: -20.690 bonds (distance) P-C4' energy: -23.808 flat angles C4'-P-C4' energy: -17.853 flat angles P-C4'-P energy: -13.427 tors. eta vs tors. theta energy: -35.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -363.986780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.986780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.986780 (E_RNA) where: Base-Base interactions energy: -250.745 where: short stacking energy: -106.784 Base-Backbone interact. energy: -0.428 local terms energy: -112.813982 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -20.502 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -211.552957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.552957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.552957 (E_RNA) where: Base-Base interactions energy: -123.825 where: short stacking energy: -67.541 Base-Backbone interact. energy: -0.264 local terms energy: -87.463304 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -15.769 tors. eta vs tors. theta energy: -0.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -602.762240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.762240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.762240 (E_RNA) where: Base-Base interactions energy: -438.149 where: short stacking energy: -171.846 Base-Backbone interact. energy: -0.911 local terms energy: -163.701804 where: bonds (distance) C4'-P energy: -23.605 bonds (distance) P-C4' energy: -29.490 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -47.677 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: 274 Temperature: 0.950000 Total energy: -555.783720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.783720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783720 (E_RNA) where: Base-Base interactions energy: -388.157 where: short stacking energy: -182.951 Base-Backbone interact. energy: -0.022 local terms energy: -167.605150 where: bonds (distance) C4'-P energy: -31.328 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -51.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -567.636650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.636650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.636650 (E_RNA) where: Base-Base interactions energy: -390.971 where: short stacking energy: -180.042 Base-Backbone interact. energy: -1.397 local terms energy: -175.268050 where: bonds (distance) C4'-P energy: -31.093 bonds (distance) P-C4' energy: -36.142 flat angles C4'-P-C4' energy: -30.045 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -49.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -524.408879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.408879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.408879 (E_RNA) where: Base-Base interactions energy: -377.365 where: short stacking energy: -154.644 Base-Backbone interact. energy: -1.233 local terms energy: -145.810573 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -28.525 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -40.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -535.538604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.538604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.538604 (E_RNA) where: Base-Base interactions energy: -373.286 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.178 local terms energy: -162.074665 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.795 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -46.633 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: 2 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -536.643564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.643564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.643564 (E_RNA) where: Base-Base interactions energy: -378.379 where: short stacking energy: -156.265 Base-Backbone interact. energy: -1.500 local terms energy: -156.764527 where: bonds (distance) C4'-P energy: -32.155 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -31.417 flat angles P-C4'-P energy: -20.756 tors. eta vs tors. theta energy: -43.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -455.299238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.299238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.299238 (E_RNA) where: Base-Base interactions energy: -305.453 where: short stacking energy: -125.542 Base-Backbone interact. energy: -0.588 local terms energy: -149.258293 where: bonds (distance) C4'-P energy: -30.616 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -34.893 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -32.064 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: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -370.343819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.343819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.343819 (E_RNA) where: Base-Base interactions energy: -246.296 where: short stacking energy: -117.500 Base-Backbone interact. energy: 3.141 local terms energy: -127.189504 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -22.559 tors. eta vs tors. theta energy: -25.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -373.424177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.424177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.424177 (E_RNA) where: Base-Base interactions energy: -258.942 where: short stacking energy: -115.411 Base-Backbone interact. energy: -0.665 local terms energy: -113.818045 where: bonds (distance) C4'-P energy: -22.048 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -28.028 flat angles P-C4'-P energy: -12.982 tors. eta vs tors. theta energy: -24.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -260.567281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.567281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.567281 (E_RNA) where: Base-Base interactions energy: -144.784 where: short stacking energy: -90.911 Base-Backbone interact. energy: -0.079 local terms energy: -115.703652 where: bonds (distance) C4'-P energy: -14.818 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -18.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -596.694540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.694540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.694540 (E_RNA) where: Base-Base interactions energy: -436.881 where: short stacking energy: -177.686 Base-Backbone interact. energy: -0.956 local terms energy: -158.857925 where: bonds (distance) C4'-P energy: -33.777 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -45.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -555.834135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.834135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.834135 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -171.294 Base-Backbone interact. energy: -0.217 local terms energy: -164.014750 where: bonds (distance) C4'-P energy: -29.529 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -35.947 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -569.023442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.023442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.023442 (E_RNA) where: Base-Base interactions energy: -397.885 where: short stacking energy: -166.529 Base-Backbone interact. energy: -0.803 local terms energy: -170.335653 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -39.151 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -49.356 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: 4, replica: 6 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -524.406778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.406778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.406778 (E_RNA) where: Base-Base interactions energy: -386.116 where: short stacking energy: -156.464 Base-Backbone interact. energy: -0.173 local terms energy: -138.117125 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -23.105 tors. eta vs tors. theta energy: -37.899 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: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -511.276101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.276101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.276101 (E_RNA) where: Base-Base interactions energy: -357.570 where: short stacking energy: -155.112 Base-Backbone interact. energy: -0.105 local terms energy: -153.600898 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -521.604562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.604562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.604562 (E_RNA) where: Base-Base interactions energy: -366.788 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.074 local terms energy: -154.743325 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -446.755305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.755305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.755305 (E_RNA) where: Base-Base interactions energy: -295.928 where: short stacking energy: -126.893 Base-Backbone interact. energy: -0.061 local terms energy: -150.766443 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -15.325 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -425.229686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.229686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.229686 (E_RNA) where: Base-Base interactions energy: -293.091 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.345 local terms energy: -131.793767 where: bonds (distance) C4'-P energy: -31.447 bonds (distance) P-C4' energy: -23.141 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -25.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -355.502787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.502787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.502787 (E_RNA) where: Base-Base interactions energy: -231.391 where: short stacking energy: -115.082 Base-Backbone interact. energy: -0.277 local terms energy: -123.835079 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -24.968 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: 10, replica: 4 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -249.474109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.474109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.474109 (E_RNA) where: Base-Base interactions energy: -142.218 where: short stacking energy: -63.049 Base-Backbone interact. energy: -0.850 local terms energy: -106.405881 where: bonds (distance) C4'-P energy: -28.195 bonds (distance) P-C4' energy: -30.475 flat angles C4'-P-C4' energy: -25.861 flat angles P-C4'-P energy: -17.919 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: 1, replica: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -591.568200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.568200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.568200 (E_RNA) where: Base-Base interactions energy: -423.576 where: short stacking energy: -188.078 Base-Backbone interact. energy: -1.311 local terms energy: -166.680719 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -28.947 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -46.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -568.217427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.217427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.217427 (E_RNA) where: Base-Base interactions energy: -396.617 where: short stacking energy: -174.848 Base-Backbone interact. energy: -0.881 local terms energy: -170.718511 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -34.155 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -25.325 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -572.021426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.021426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.021426 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -172.430 Base-Backbone interact. energy: -1.331 local terms energy: -171.206144 where: bonds (distance) C4'-P energy: -34.550 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -22.515 tors. eta vs tors. theta energy: -51.646 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: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -525.766100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.766100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.766100 (E_RNA) where: Base-Base interactions energy: -374.663 where: short stacking energy: -152.759 Base-Backbone interact. energy: -0.746 local terms energy: -150.357140 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -18.910 tors. eta vs tors. theta energy: -42.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -541.328920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.328920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.328920 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -173.433 Base-Backbone interact. energy: -0.501 local terms energy: -158.246396 where: bonds (distance) C4'-P energy: -26.762 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -35.450 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -525.820502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820502 (E_RNA) where: Base-Base interactions energy: -374.064 where: short stacking energy: -159.942 Base-Backbone interact. energy: 0.363 local terms energy: -152.119427 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -31.099 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.028 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: 9 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -453.305005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.305005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.305005 (E_RNA) where: Base-Base interactions energy: -319.418 where: short stacking energy: -134.925 Base-Backbone interact. energy: -0.787 local terms energy: -133.100213 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.543 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -33.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -416.772721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.772721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.772721 (E_RNA) where: Base-Base interactions energy: -279.668 where: short stacking energy: -109.969 Base-Backbone interact. energy: -0.920 local terms energy: -136.184874 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.809 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -22.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -264.388346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.388346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.388346 (E_RNA) where: Base-Base interactions energy: -162.312 where: short stacking energy: -72.306 Base-Backbone interact. energy: 0.006 local terms energy: -102.081874 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -21.618 flat angles P-C4'-P energy: -20.461 tors. eta vs tors. theta energy: -8.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -314.404993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.404993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.404993 (E_RNA) where: Base-Base interactions energy: -212.650 where: short stacking energy: -101.827 Base-Backbone interact. energy: 0.553 local terms energy: -102.308413 where: bonds (distance) C4'-P energy: -27.652 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -16.029 flat angles P-C4'-P energy: -15.244 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: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -586.641163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.641163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.641163 (E_RNA) where: Base-Base interactions energy: -416.108 where: short stacking energy: -178.928 Base-Backbone interact. energy: -0.048 local terms energy: -170.484964 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -33.221 flat angles C4'-P-C4' energy: -39.564 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -49.437 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: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -575.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.372847 (E_RNA) where: Base-Base interactions energy: -403.936 where: short stacking energy: -180.870 Base-Backbone interact. energy: -0.083 local terms energy: -171.353920 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -27.050 tors. eta vs tors. theta energy: -51.670 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: 277 Temperature: 1.000000 Total energy: -550.439879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.439879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.439879 (E_RNA) where: Base-Base interactions energy: -378.488 where: short stacking energy: -171.426 Base-Backbone interact. energy: -2.538 local terms energy: -169.414009 where: bonds (distance) C4'-P energy: -30.370 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -30.533 tors. eta vs tors. theta energy: -48.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -549.246263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.246263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.246263 (E_RNA) where: Base-Base interactions energy: -389.056 where: short stacking energy: -173.177 Base-Backbone interact. energy: -0.648 local terms energy: -159.542015 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -23.823 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.695 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: 277 Temperature: 1.100000 Total energy: -520.100831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.100831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.100831 (E_RNA) where: Base-Base interactions energy: -361.938 where: short stacking energy: -156.988 Base-Backbone interact. energy: -1.649 local terms energy: -156.514002 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -34.358 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -41.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -500.820208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.820208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.820208 (E_RNA) where: Base-Base interactions energy: -348.439 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.592 local terms energy: -151.789375 where: bonds (distance) C4'-P energy: -24.763 bonds (distance) P-C4' energy: -24.917 flat angles C4'-P-C4' energy: -36.817 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -44.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -441.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.914414 (E_RNA) where: Base-Base interactions energy: -301.827 where: short stacking energy: -135.283 Base-Backbone interact. energy: -0.274 local terms energy: -139.813555 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.292 tors. eta vs tors. theta energy: -33.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -412.402264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.402264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.402264 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -122.140 Base-Backbone interact. energy: -0.314 local terms energy: -137.116667 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -28.794 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -32.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -273.955023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.955023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.955023 (E_RNA) where: Base-Base interactions energy: -156.297 where: short stacking energy: -70.463 Base-Backbone interact. energy: 0.083 local terms energy: -117.741715 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -16.954 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: 10 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -311.822188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.822188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.822188 (E_RNA) where: Base-Base interactions energy: -189.994 where: short stacking energy: -82.019 Base-Backbone interact. energy: 3.144 local terms energy: -124.972534 where: bonds (distance) C4'-P energy: -26.748 bonds (distance) P-C4' energy: -32.944 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -18.978 tors. eta vs tors. theta energy: -16.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -592.473910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.473910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.473910 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -179.662 Base-Backbone interact. energy: -0.360 local terms energy: -179.072177 where: bonds (distance) C4'-P energy: -34.927 bonds (distance) P-C4' energy: -32.166 flat angles C4'-P-C4' energy: -38.055 flat angles P-C4'-P energy: -26.788 tors. eta vs tors. theta energy: -47.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -566.673988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.673988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.673988 (E_RNA) where: Base-Base interactions energy: -385.822 where: short stacking energy: -179.746 Base-Backbone interact. energy: -1.491 local terms energy: -179.360075 where: bonds (distance) C4'-P energy: -33.942 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -36.313 flat angles P-C4'-P energy: -26.123 tors. eta vs tors. theta energy: -51.184 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: 2 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -559.409255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.409255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.409255 (E_RNA) where: Base-Base interactions energy: -389.962 where: short stacking energy: -178.440 Base-Backbone interact. energy: -0.287 local terms energy: -169.159531 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -31.327 flat angles C4'-P-C4' energy: -35.044 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -53.586 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: 5 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -548.160288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.160288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.160288 (E_RNA) where: Base-Base interactions energy: -384.636 where: short stacking energy: -166.648 Base-Backbone interact. energy: 0.149 local terms energy: -163.673647 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -36.529 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -519.158469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.158469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.158469 (E_RNA) where: Base-Base interactions energy: -355.321 where: short stacking energy: -157.809 Base-Backbone interact. energy: -0.367 local terms energy: -163.471240 where: bonds (distance) C4'-P energy: -33.987 bonds (distance) P-C4' energy: -29.374 flat angles C4'-P-C4' energy: -32.447 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -42.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -507.964767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.964767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.964767 (E_RNA) where: Base-Base interactions energy: -360.472 where: short stacking energy: -150.240 Base-Backbone interact. energy: -2.216 local terms energy: -145.276264 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -27.233 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -38.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -445.095141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.095141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.095141 (E_RNA) where: Base-Base interactions energy: -315.057 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.184 local terms energy: -130.221817 where: bonds (distance) C4'-P energy: -26.298 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -385.672818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.672818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.672818 (E_RNA) where: Base-Base interactions energy: -268.045 where: short stacking energy: -121.402 Base-Backbone interact. energy: -0.994 local terms energy: -116.634498 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -13.904 flat angles C4'-P-C4' energy: -35.916 flat angles P-C4'-P energy: -15.080 tors. eta vs tors. theta energy: -33.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -291.179236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.179236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.179236 (E_RNA) where: Base-Base interactions energy: -177.609 where: short stacking energy: -86.106 Base-Backbone interact. energy: 0.242 local terms energy: -113.812841 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -13.700 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -253.733062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.733062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.733062 (E_RNA) where: Base-Base interactions energy: -152.882 where: short stacking energy: -71.006 Base-Backbone interact. energy: -0.309 local terms energy: -100.542437 where: bonds (distance) C4'-P energy: -29.059 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -23.947 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -7.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -587.497389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.497389 (E_RNA) where: Base-Base interactions energy: -413.727 where: short stacking energy: -178.981 Base-Backbone interact. energy: -0.668 local terms energy: -173.101935 where: bonds (distance) C4'-P energy: -33.095 bonds (distance) P-C4' energy: -33.074 flat angles C4'-P-C4' energy: -35.309 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -49.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -563.087037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.087037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.087037 (E_RNA) where: Base-Base interactions energy: -399.896 where: short stacking energy: -173.470 Base-Backbone interact. energy: -1.232 local terms energy: -161.958615 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -37.923 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -571.034461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.034461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.034461 (E_RNA) where: Base-Base interactions energy: -402.211 where: short stacking energy: -182.435 Base-Backbone interact. energy: -1.168 local terms energy: -167.655457 where: bonds (distance) C4'-P energy: -33.698 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -51.395 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: 4, replica: 5 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -544.255055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.255055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.255055 (E_RNA) where: Base-Base interactions energy: -377.533 where: short stacking energy: -161.750 Base-Backbone interact. energy: -0.356 local terms energy: -166.365608 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -35.268 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -43.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -513.599073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.599073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.599073 (E_RNA) where: Base-Base interactions energy: -360.891 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.159 local terms energy: -152.548962 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -31.228 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -16.378 tors. eta vs tors. theta energy: -45.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -469.804403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.804403 (E_RNA) where: Base-Base interactions energy: -332.149 where: short stacking energy: -120.373 Base-Backbone interact. energy: 0.088 local terms energy: -137.744006 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -29.056 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -491.722754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722754 (E_RNA) where: Base-Base interactions energy: -344.127 where: short stacking energy: -148.879 Base-Backbone interact. energy: -0.194 local terms energy: -147.401994 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -400.394668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.394668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.394668 (E_RNA) where: Base-Base interactions energy: -270.671 where: short stacking energy: -123.821 Base-Backbone interact. energy: 4.513 local terms energy: -134.236520 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -363.217787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.217787 (E_RNA) where: Base-Base interactions energy: -237.290 where: short stacking energy: -102.723 Base-Backbone interact. energy: -0.869 local terms energy: -125.058363 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -29.249 flat angles P-C4'-P energy: -20.469 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: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -244.835334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.835334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.835334 (E_RNA) where: Base-Base interactions energy: -153.788 where: short stacking energy: -69.711 Base-Backbone interact. energy: -0.220 local terms energy: -90.827338 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -22.900 flat angles C4'-P-C4' energy: -18.480 flat angles P-C4'-P energy: -11.008 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: 1, replica: 8 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -587.773901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.773901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.773901 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -183.833 Base-Backbone interact. energy: 0.224 local terms energy: -183.390855 where: bonds (distance) C4'-P energy: -34.126 bonds (distance) P-C4' energy: -33.851 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -54.060 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: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -583.793569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.793569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.793569 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -187.672 Base-Backbone interact. energy: -0.018 local terms energy: -168.014686 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -45.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -568.990389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990389 (E_RNA) where: Base-Base interactions energy: -397.383 where: short stacking energy: -173.997 Base-Backbone interact. energy: -0.936 local terms energy: -170.671673 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -34.213 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -555.293761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.293761 (E_RNA) where: Base-Base interactions energy: -390.687 where: short stacking energy: -169.166 Base-Backbone interact. energy: -1.901 local terms energy: -162.705886 where: bonds (distance) C4'-P energy: -22.164 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -50.853 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: 6 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -518.160422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.160422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.160422 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -153.734 Base-Backbone interact. energy: 0.013 local terms energy: -145.764377 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -8.182 tors. eta vs tors. theta energy: -42.354 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: 6, replica: 9 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -452.648315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.648315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.648315 (E_RNA) where: Base-Base interactions energy: -317.742 where: short stacking energy: -129.157 Base-Backbone interact. energy: -0.378 local terms energy: -134.528176 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -35.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -418.458996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.458996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.458996 (E_RNA) where: Base-Base interactions energy: -288.832 where: short stacking energy: -141.225 Base-Backbone interact. energy: 0.145 local terms energy: -129.772227 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -27.216 flat angles P-C4'-P energy: -17.554 tors. eta vs tors. theta energy: -32.276 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: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -453.821008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.821008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.821008 (E_RNA) where: Base-Base interactions energy: -324.621 where: short stacking energy: -127.999 Base-Backbone interact. energy: -0.144 local terms energy: -129.056362 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -29.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -341.324059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.324059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.324059 (E_RNA) where: Base-Base interactions energy: -228.859 where: short stacking energy: -104.868 Base-Backbone interact. energy: -0.592 local terms energy: -111.872617 where: bonds (distance) C4'-P energy: -21.732 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -22.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -241.917078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.917078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.917078 (E_RNA) where: Base-Base interactions energy: -145.636 where: short stacking energy: -67.267 Base-Backbone interact. energy: -0.778 local terms energy: -95.502230 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -18.296 flat angles P-C4'-P energy: -14.003 tors. eta vs tors. theta energy: -9.371 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: 8 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -581.149782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.149782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.149782 (E_RNA) where: Base-Base interactions energy: -397.717 where: short stacking energy: -178.713 Base-Backbone interact. energy: 0.249 local terms energy: -183.681514 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -36.090 flat angles C4'-P-C4' energy: -34.695 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -49.117 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: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -579.518215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.518215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.518215 (E_RNA) where: Base-Base interactions energy: -409.948 where: short stacking energy: -175.836 Base-Backbone interact. energy: -1.323 local terms energy: -168.247487 where: bonds (distance) C4'-P energy: -30.264 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -549.181967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.181967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.181967 (E_RNA) where: Base-Base interactions energy: -388.938 where: short stacking energy: -165.858 Base-Backbone interact. energy: -0.043 local terms energy: -160.201006 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -23.203 flat angles C4'-P-C4' energy: -36.651 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -43.974 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: 5 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -560.367488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.367488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.367488 (E_RNA) where: Base-Base interactions energy: -391.760 where: short stacking energy: -176.500 Base-Backbone interact. energy: -1.625 local terms energy: -166.982221 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -32.943 flat angles C4'-P-C4' energy: -35.097 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -52.190 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: 5, replica: 6 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -529.223984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.223984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.223984 (E_RNA) where: Base-Base interactions energy: -368.451 where: short stacking energy: -159.855 Base-Backbone interact. energy: -0.517 local terms energy: -160.256134 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -32.985 flat angles C4'-P-C4' energy: -33.557 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -44.570 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: 6, replica: 9 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -471.062306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.062306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.062306 (E_RNA) where: Base-Base interactions energy: -331.318 where: short stacking energy: -142.640 Base-Backbone interact. energy: -0.639 local terms energy: -139.105386 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -424.145966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.145966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.145966 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.319 local terms energy: -138.731379 where: bonds (distance) C4'-P energy: -33.961 bonds (distance) P-C4' energy: -24.982 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -27.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -475.225793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.225793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.225793 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -132.662 Base-Backbone interact. energy: -0.774 local terms energy: -135.222922 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -22.885 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -386.922231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.922231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.922231 (E_RNA) where: Base-Base interactions energy: -279.038 where: short stacking energy: -116.593 Base-Backbone interact. energy: 0.822 local terms energy: -108.706346 where: bonds (distance) C4'-P energy: -19.253 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -6.493 tors. eta vs tors. theta energy: -25.039 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: 281 Temperature: 1.350000 Total energy: -222.340143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.340143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.340143 (E_RNA) where: Base-Base interactions energy: -123.016 where: short stacking energy: -73.367 Base-Backbone interact. energy: -0.324 local terms energy: -98.999387 where: bonds (distance) C4'-P energy: -18.370 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -10.355 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: 1, replica: 3 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -587.421194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.421194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421194 (E_RNA) where: Base-Base interactions energy: -407.639 where: short stacking energy: -180.093 Base-Backbone interact. energy: -0.974 local terms energy: -178.808698 where: bonds (distance) C4'-P energy: -32.442 bonds (distance) P-C4' energy: -29.593 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -27.620 tors. eta vs tors. theta energy: -50.584 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: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -574.494170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.494170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.494170 (E_RNA) where: Base-Base interactions energy: -400.597 where: short stacking energy: -183.089 Base-Backbone interact. energy: -1.141 local terms energy: -172.755641 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -36.877 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -544.812215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.812215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.812215 (E_RNA) where: Base-Base interactions energy: -374.869 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.106 local terms energy: -169.837064 where: bonds (distance) C4'-P energy: -33.940 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -545.017735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.017735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.017735 (E_RNA) where: Base-Base interactions energy: -386.822 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.026 local terms energy: -158.169142 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -35.872 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -46.815 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: 6 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -511.685308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.685308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.685308 (E_RNA) where: Base-Base interactions energy: -377.154 where: short stacking energy: -141.841 Base-Backbone interact. energy: -0.357 local terms energy: -134.173717 where: bonds (distance) C4'-P energy: -24.329 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -15.136 tors. eta vs tors. theta energy: -33.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -468.736717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.736717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.736717 (E_RNA) where: Base-Base interactions energy: -333.844 where: short stacking energy: -142.339 Base-Backbone interact. energy: 0.327 local terms energy: -135.219826 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -34.473 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: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -483.426789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.426789 (E_RNA) where: Base-Base interactions energy: -344.866 where: short stacking energy: -136.935 Base-Backbone interact. energy: -0.652 local terms energy: -137.909335 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -24.554 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -423.810611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.810611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.810611 (E_RNA) where: Base-Base interactions energy: -282.207 where: short stacking energy: -117.258 Base-Backbone interact. energy: -0.286 local terms energy: -141.318066 where: bonds (distance) C4'-P energy: -29.102 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -32.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -402.464506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.464506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.464506 (E_RNA) where: Base-Base interactions energy: -285.930 where: short stacking energy: -118.896 Base-Backbone interact. energy: -0.846 local terms energy: -115.688657 where: bonds (distance) C4'-P energy: -15.186 bonds (distance) P-C4' energy: -25.224 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -26.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -224.568606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.568606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.568606 (E_RNA) where: Base-Base interactions energy: -132.439 where: short stacking energy: -68.757 Base-Backbone interact. energy: -0.264 local terms energy: -91.865252 where: bonds (distance) C4'-P energy: -19.301 bonds (distance) P-C4' energy: -23.063 flat angles C4'-P-C4' energy: -16.624 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -10.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -574.348926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.348926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.348926 (E_RNA) where: Base-Base interactions energy: -392.870 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.220 local terms energy: -181.258909 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -36.924 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -50.154 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: 2 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -567.914605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.914605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914605 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -173.830 Base-Backbone interact. energy: -0.033 local terms energy: -172.260165 where: bonds (distance) C4'-P energy: -30.807 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -34.420 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -50.399 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: 3, replica: 8 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -571.327002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.327002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.327002 (E_RNA) where: Base-Base interactions energy: -400.558 where: short stacking energy: -163.400 Base-Backbone interact. energy: -0.384 local terms energy: -170.384717 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -31.372 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.441 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -528.383341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.383341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383341 (E_RNA) where: Base-Base interactions energy: -360.906 where: short stacking energy: -148.349 Base-Backbone interact. energy: -2.638 local terms energy: -164.839305 where: bonds (distance) C4'-P energy: -33.460 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -43.987 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: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -531.318208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.318208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.318208 (E_RNA) where: Base-Base interactions energy: -363.423 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.067 local terms energy: -167.828108 where: bonds (distance) C4'-P energy: -34.397 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -35.628 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -502.806310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.806310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.806310 (E_RNA) where: Base-Base interactions energy: -360.393 where: short stacking energy: -145.929 Base-Backbone interact. energy: 0.235 local terms energy: -142.648319 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -26.291 flat angles C4'-P-C4' energy: -27.460 flat angles P-C4'-P energy: -15.735 tors. eta vs tors. theta energy: -40.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -461.481797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.481797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.481797 (E_RNA) where: Base-Base interactions energy: -332.831 where: short stacking energy: -144.655 Base-Backbone interact. energy: -0.073 local terms energy: -128.577817 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -27.187 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -31.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -424.130824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.130824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.130824 (E_RNA) where: Base-Base interactions energy: -286.095 where: short stacking energy: -122.226 Base-Backbone interact. energy: -0.932 local terms energy: -137.104312 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -15.589 tors. eta vs tors. theta energy: -29.455 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: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -384.430836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.430836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.430836 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -116.278 Base-Backbone interact. energy: 0.079 local terms energy: -115.924541 where: bonds (distance) C4'-P energy: -21.721 bonds (distance) P-C4' energy: -11.578 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -32.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -163.620300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.620300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.620300 (E_RNA) where: Base-Base interactions energy: -65.116 where: short stacking energy: -55.062 Base-Backbone interact. energy: 0.183 local terms energy: -98.686765 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -7.906 tors. eta vs tors. theta energy: -4.778 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: 1, replica: 3 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -594.467949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.467949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.467949 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -190.024 Base-Backbone interact. energy: -0.287 local terms energy: -188.609994 where: bonds (distance) C4'-P energy: -35.763 bonds (distance) P-C4' energy: -33.657 flat angles C4'-P-C4' energy: -38.468 flat angles P-C4'-P energy: -27.638 tors. eta vs tors. theta energy: -53.085 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -567.270801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.270801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270801 (E_RNA) where: Base-Base interactions energy: -397.618 where: short stacking energy: -166.793 Base-Backbone interact. energy: -0.266 local terms energy: -169.387025 where: bonds (distance) C4'-P energy: -32.899 bonds (distance) P-C4' energy: -33.248 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -47.894 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: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -532.970402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970402 (E_RNA) where: Base-Base interactions energy: -369.009 where: short stacking energy: -151.209 Base-Backbone interact. energy: 0.312 local terms energy: -164.273713 where: bonds (distance) C4'-P energy: -31.357 bonds (distance) P-C4' energy: -32.992 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -547.849830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.849830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.849830 (E_RNA) where: Base-Base interactions energy: -383.687 where: short stacking energy: -172.016 Base-Backbone interact. energy: -0.177 local terms energy: -163.986692 where: bonds (distance) C4'-P energy: -30.831 bonds (distance) P-C4' energy: -30.827 flat angles C4'-P-C4' energy: -30.115 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -49.241 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: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -541.460413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.460413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.460413 (E_RNA) where: Base-Base interactions energy: -378.565 where: short stacking energy: -168.432 Base-Backbone interact. energy: -0.585 local terms energy: -162.310773 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -502.528914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.528914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.528914 (E_RNA) where: Base-Base interactions energy: -344.879 where: short stacking energy: -151.249 Base-Backbone interact. energy: -0.013 local terms energy: -157.637250 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -32.133 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -457.167657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.167657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.167657 (E_RNA) where: Base-Base interactions energy: -315.813 where: short stacking energy: -132.611 Base-Backbone interact. energy: 0.977 local terms energy: -142.332189 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -32.513 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -19.374 tors. eta vs tors. theta energy: -33.253 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: 10 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -460.481245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.481245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.481245 (E_RNA) where: Base-Base interactions energy: -327.358 where: short stacking energy: -141.700 Base-Backbone interact. energy: 1.540 local terms energy: -134.663042 where: bonds (distance) C4'-P energy: -24.285 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -24.066 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -393.290655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.290655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.290655 (E_RNA) where: Base-Base interactions energy: -270.193 where: short stacking energy: -115.825 Base-Backbone interact. energy: -1.425 local terms energy: -121.672319 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -25.870 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: 4 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -200.502628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.502628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.502628 (E_RNA) where: Base-Base interactions energy: -115.079 where: short stacking energy: -59.522 Base-Backbone interact. energy: 6.810 local terms energy: -92.233771 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -34.056 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -10.628 tors. eta vs tors. theta energy: -0.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -580.294419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.294419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.294419 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -176.929 Base-Backbone interact. energy: 0.342 local terms energy: -186.383932 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -37.140 flat angles P-C4'-P energy: -28.300 tors. eta vs tors. theta energy: -50.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -576.679429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.679429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.679429 (E_RNA) where: Base-Base interactions energy: -405.919 where: short stacking energy: -177.180 Base-Backbone interact. energy: -1.446 local terms energy: -169.314004 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -32.665 flat angles C4'-P-C4' energy: -37.771 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -534.748662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.748662 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -150.511 Base-Backbone interact. energy: -0.086 local terms energy: -157.479127 where: bonds (distance) C4'-P energy: -30.124 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -43.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -548.122846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.122846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.122846 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -163.841 Base-Backbone interact. energy: -0.961 local terms energy: -157.250361 where: bonds (distance) C4'-P energy: -31.142 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -45.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -529.262300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.262300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.262300 (E_RNA) where: Base-Base interactions energy: -369.931 where: short stacking energy: -175.877 Base-Backbone interact. energy: -0.505 local terms energy: -158.826490 where: bonds (distance) C4'-P energy: -31.963 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -19.938 tors. eta vs tors. theta energy: -46.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -492.794677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.794677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.794677 (E_RNA) where: Base-Base interactions energy: -354.599 where: short stacking energy: -144.390 Base-Backbone interact. energy: -0.158 local terms energy: -138.037005 where: bonds (distance) C4'-P energy: -19.353 bonds (distance) P-C4' energy: -26.062 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -43.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -457.913622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.913622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.913622 (E_RNA) where: Base-Base interactions energy: -323.752 where: short stacking energy: -132.047 Base-Backbone interact. energy: -0.197 local terms energy: -133.964765 where: bonds (distance) C4'-P energy: -18.612 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -471.855854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.855854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.855854 (E_RNA) where: Base-Base interactions energy: -332.468 where: short stacking energy: -137.496 Base-Backbone interact. energy: -1.413 local terms energy: -137.974203 where: bonds (distance) C4'-P energy: -22.870 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -36.183 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: 9, replica: 1 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -348.377454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.377454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.377454 (E_RNA) where: Base-Base interactions energy: -219.889 where: short stacking energy: -96.504 Base-Backbone interact. energy: -0.381 local terms energy: -128.107439 where: bonds (distance) C4'-P energy: -30.521 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -25.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -195.463668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.463668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.463668 (E_RNA) where: Base-Base interactions energy: -94.435 where: short stacking energy: -71.950 Base-Backbone interact. energy: 0.709 local terms energy: -101.737815 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -8.443 tors. eta vs tors. theta energy: -9.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -590.544648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.544648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.544648 (E_RNA) where: Base-Base interactions energy: -415.461 where: short stacking energy: -179.317 Base-Backbone interact. energy: -0.464 local terms energy: -174.619190 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -38.007 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -48.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -579.199341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.199341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.199341 (E_RNA) where: Base-Base interactions energy: -407.993 where: short stacking energy: -178.260 Base-Backbone interact. energy: -0.734 local terms energy: -170.472472 where: bonds (distance) C4'-P energy: -29.628 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -39.370 flat angles P-C4'-P energy: -24.723 tors. eta vs tors. theta energy: -47.831 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: 286 Temperature: 1.000000 Total energy: -563.803699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.803699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.803699 (E_RNA) where: Base-Base interactions energy: -389.390 where: short stacking energy: -172.471 Base-Backbone interact. energy: -0.697 local terms energy: -173.716060 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -37.522 flat angles P-C4'-P energy: -28.071 tors. eta vs tors. theta energy: -51.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -520.217084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.217084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.217084 (E_RNA) where: Base-Base interactions energy: -382.256 where: short stacking energy: -155.738 Base-Backbone interact. energy: 6.926 local terms energy: -144.886460 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: -40.286 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: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -537.735202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.735202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735202 (E_RNA) where: Base-Base interactions energy: -371.301 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.695 local terms energy: -165.739328 where: bonds (distance) C4'-P energy: -32.930 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -48.371 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: 7 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -524.473406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.473406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.473406 (E_RNA) where: Base-Base interactions energy: -379.455 where: short stacking energy: -160.937 Base-Backbone interact. energy: 0.302 local terms energy: -145.320793 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -20.256 flat angles C4'-P-C4' energy: -32.391 flat angles P-C4'-P energy: -20.867 tors. eta vs tors. theta energy: -42.006 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: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -493.960418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.960418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.960418 (E_RNA) where: Base-Base interactions energy: -348.595 where: short stacking energy: -144.852 Base-Backbone interact. energy: -0.578 local terms energy: -144.787344 where: bonds (distance) C4'-P energy: -25.191 bonds (distance) P-C4' energy: -31.718 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -22.320 tors. eta vs tors. theta energy: -32.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -442.695528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.695528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.695528 (E_RNA) where: Base-Base interactions energy: -325.997 where: short stacking energy: -134.137 Base-Backbone interact. energy: -0.905 local terms energy: -115.793270 where: bonds (distance) C4'-P energy: -18.732 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -14.745 tors. eta vs tors. theta energy: -32.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -288.966876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.966876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.966876 (E_RNA) where: Base-Base interactions energy: -168.018 where: short stacking energy: -89.593 Base-Backbone interact. energy: -0.683 local terms energy: -120.265714 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -23.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -153.734976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.734976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.734976 (E_RNA) where: Base-Base interactions energy: -71.446 where: short stacking energy: -55.588 Base-Backbone interact. energy: 0.695 local terms energy: -82.983959 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -21.336 flat angles P-C4'-P energy: -18.451 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: 1, replica: 3 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -593.158347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.158347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.158347 (E_RNA) where: Base-Base interactions energy: -412.302 where: short stacking energy: -184.218 Base-Backbone interact. energy: -0.575 local terms energy: -180.280851 where: bonds (distance) C4'-P energy: -30.985 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -52.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -580.023372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.023372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.023372 (E_RNA) where: Base-Base interactions energy: -398.850 where: short stacking energy: -162.851 Base-Backbone interact. energy: -0.043 local terms energy: -181.130767 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -38.129 flat angles C4'-P-C4' energy: -33.776 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -558.771339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.771339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.771339 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -168.479 Base-Backbone interact. energy: -1.430 local terms energy: -168.041163 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -36.345 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -43.633 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: 287 Temperature: 1.050000 Total energy: -563.273539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.273539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.273539 (E_RNA) where: Base-Base interactions energy: -403.533 where: short stacking energy: -172.740 Base-Backbone interact. energy: -1.471 local terms energy: -158.269460 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -41.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -509.429138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.429138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.429138 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.467 local terms energy: -143.722416 where: bonds (distance) C4'-P energy: -24.841 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -41.231 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: 7 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -522.883842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.883842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.883842 (E_RNA) where: Base-Base interactions energy: -357.059 where: short stacking energy: -147.153 Base-Backbone interact. energy: -0.109 local terms energy: -165.715637 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.204 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -29.843 tors. eta vs tors. theta energy: -50.230 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: 10 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -488.412777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.412777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412777 (E_RNA) where: Base-Base interactions energy: -350.205 where: short stacking energy: -154.882 Base-Backbone interact. energy: -1.116 local terms energy: -137.091832 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -34.334 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.054 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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -464.059214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.059214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.059214 (E_RNA) where: Base-Base interactions energy: -323.769 where: short stacking energy: -135.643 Base-Backbone interact. energy: -0.232 local terms energy: -140.058096 where: bonds (distance) C4'-P energy: -17.312 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -37.483 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: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -281.238289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.238289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.238289 (E_RNA) where: Base-Base interactions energy: -178.223 where: short stacking energy: -87.816 Base-Backbone interact. energy: -1.492 local terms energy: -101.522966 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -16.759 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -14.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -152.840848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.840848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.840848 (E_RNA) where: Base-Base interactions energy: -61.807 where: short stacking energy: -53.631 Base-Backbone interact. energy: -0.227 local terms energy: -90.807349 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -0.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -594.024587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.024587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.024587 (E_RNA) where: Base-Base interactions energy: -424.161 where: short stacking energy: -176.325 Base-Backbone interact. energy: -0.523 local terms energy: -169.340667 where: bonds (distance) C4'-P energy: -30.526 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -566.325531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.325531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.325531 (E_RNA) where: Base-Base interactions energy: -393.914 where: short stacking energy: -174.641 Base-Backbone interact. energy: -0.009 local terms energy: -172.402171 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -32.847 flat angles C4'-P-C4' energy: -37.053 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -46.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -568.946863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.946863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.946863 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -172.663 Base-Backbone interact. energy: -1.953 local terms energy: -168.072271 where: bonds (distance) C4'-P energy: -34.208 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.075 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: 4, replica: 8 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -558.337275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.337275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.337275 (E_RNA) where: Base-Base interactions energy: -389.667 where: short stacking energy: -175.796 Base-Backbone interact. energy: -1.192 local terms energy: -167.477931 where: bonds (distance) C4'-P energy: -32.932 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -37.021 flat angles P-C4'-P energy: -19.595 tors. eta vs tors. theta energy: -49.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -542.187419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.187419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.187419 (E_RNA) where: Base-Base interactions energy: -373.436 where: short stacking energy: -154.625 Base-Backbone interact. energy: -0.147 local terms energy: -168.605208 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -47.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -489.596151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.596151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.596151 (E_RNA) where: Base-Base interactions energy: -364.997 where: short stacking energy: -148.812 Base-Backbone interact. energy: -1.073 local terms energy: -123.525847 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -21.731 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -36.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -461.767763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.767763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.767763 (E_RNA) where: Base-Base interactions energy: -324.687 where: short stacking energy: -138.810 Base-Backbone interact. energy: -0.158 local terms energy: -136.922101 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -29.169 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -14.716 tors. eta vs tors. theta energy: -33.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -469.862532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.862532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.862532 (E_RNA) where: Base-Base interactions energy: -331.209 where: short stacking energy: -146.513 Base-Backbone interact. energy: -0.802 local terms energy: -137.851786 where: bonds (distance) C4'-P energy: -23.776 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -12.047 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -284.113489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.113489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.113489 (E_RNA) where: Base-Base interactions energy: -168.843 where: short stacking energy: -79.669 Base-Backbone interact. energy: 2.147 local terms energy: -117.417631 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -32.311 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -11.414 tors. eta vs tors. theta energy: -17.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -142.390733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.390733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.390733 (E_RNA) where: Base-Base interactions energy: -50.763 where: short stacking energy: -44.338 Base-Backbone interact. energy: -0.312 local terms energy: -91.315713 where: bonds (distance) C4'-P energy: -16.862 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -3.272 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -582.108705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.108705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.108705 (E_RNA) where: Base-Base interactions energy: -411.257 where: short stacking energy: -166.751 Base-Backbone interact. energy: -1.663 local terms energy: -169.189032 where: bonds (distance) C4'-P energy: -27.801 bonds (distance) P-C4' energy: -34.290 flat angles C4'-P-C4' energy: -35.623 flat angles P-C4'-P energy: -27.367 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -571.100947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.100947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.100947 (E_RNA) where: Base-Base interactions energy: -395.302 where: short stacking energy: -175.360 Base-Backbone interact. energy: -0.362 local terms energy: -175.436890 where: bonds (distance) C4'-P energy: -33.514 bonds (distance) P-C4' energy: -30.237 flat angles C4'-P-C4' energy: -38.893 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -580.438184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438184 (E_RNA) where: Base-Base interactions energy: -412.419 where: short stacking energy: -174.663 Base-Backbone interact. energy: 0.256 local terms energy: -168.275541 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -36.476 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -47.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -557.544200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.544200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.544200 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -176.151 Base-Backbone interact. energy: -0.017 local terms energy: -172.104510 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -38.208 flat angles P-C4'-P energy: -25.171 tors. eta vs tors. theta energy: -50.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -537.735992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.735992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.735992 (E_RNA) where: Base-Base interactions energy: -382.003 where: short stacking energy: -147.417 Base-Backbone interact. energy: -0.967 local terms energy: -154.766146 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -45.763 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: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -477.293213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.293213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.293213 (E_RNA) where: Base-Base interactions energy: -337.773 where: short stacking energy: -136.842 Base-Backbone interact. energy: 3.771 local terms energy: -143.290975 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -29.085 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -488.055226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.055226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.055226 (E_RNA) where: Base-Base interactions energy: -353.081 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.315 local terms energy: -134.658969 where: bonds (distance) C4'-P energy: -30.497 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -32.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -431.012163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.012163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.012163 (E_RNA) where: Base-Base interactions energy: -300.793 where: short stacking energy: -117.055 Base-Backbone interact. energy: -0.375 local terms energy: -129.844546 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -25.526 flat angles P-C4'-P energy: -22.871 tors. eta vs tors. theta energy: -24.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -275.364531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.364531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.364531 (E_RNA) where: Base-Base interactions energy: -164.620 where: short stacking energy: -76.589 Base-Backbone interact. energy: 0.719 local terms energy: -111.463248 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -14.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -156.725116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.725116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.725116 (E_RNA) where: Base-Base interactions energy: -54.753 where: short stacking energy: -51.805 Base-Backbone interact. energy: -0.127 local terms energy: -101.844362 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -12.424 tors. eta vs tors. theta energy: -17.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -597.627133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.627133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627133 (E_RNA) where: Base-Base interactions energy: -417.433 where: short stacking energy: -185.475 Base-Backbone interact. energy: -0.384 local terms energy: -179.810234 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -34.045 flat angles C4'-P-C4' energy: -36.946 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -49.352 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -584.344952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.344952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.344952 (E_RNA) where: Base-Base interactions energy: -412.076 where: short stacking energy: -174.933 Base-Backbone interact. energy: 0.035 local terms energy: -172.303915 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -36.129 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -50.408 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: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -573.927635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.927635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927635 (E_RNA) where: Base-Base interactions energy: -404.055 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.145 local terms energy: -169.727204 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -26.230 flat angles C4'-P-C4' energy: -36.911 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -552.690611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.690611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.690611 (E_RNA) where: Base-Base interactions energy: -382.915 where: short stacking energy: -169.203 Base-Backbone interact. energy: 0.152 local terms energy: -169.927767 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -48.508 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: 5, replica: 7 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -535.152654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.152654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.152654 (E_RNA) where: Base-Base interactions energy: -383.451 where: short stacking energy: -158.749 Base-Backbone interact. energy: -1.820 local terms energy: -149.881292 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -20.921 tors. eta vs tors. theta energy: -44.048 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: 6, replica: 9 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -482.006930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.006930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.006930 (E_RNA) where: Base-Base interactions energy: -329.325 where: short stacking energy: -143.016 Base-Backbone interact. energy: -0.159 local terms energy: -152.523326 where: bonds (distance) C4'-P energy: -31.040 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -33.091 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -429.904518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.904518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.904518 (E_RNA) where: Base-Base interactions energy: -298.058 where: short stacking energy: -125.313 Base-Backbone interact. energy: -0.135 local terms energy: -131.711078 where: bonds (distance) C4'-P energy: -28.207 bonds (distance) P-C4' energy: -26.470 flat angles C4'-P-C4' energy: -33.283 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -28.559 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: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -474.354320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.354320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.354320 (E_RNA) where: Base-Base interactions energy: -338.567 where: short stacking energy: -143.897 Base-Backbone interact. energy: -0.744 local terms energy: -135.043895 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -32.092 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -40.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -266.736855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.736855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.736855 (E_RNA) where: Base-Base interactions energy: -161.848 where: short stacking energy: -79.282 Base-Backbone interact. energy: -0.400 local terms energy: -104.488815 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -19.458 flat angles P-C4'-P energy: -22.035 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: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -142.543943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.543943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.543943 (E_RNA) where: Base-Base interactions energy: -54.997 where: short stacking energy: -39.018 Base-Backbone interact. energy: 1.599 local terms energy: -89.145467 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -37.610 flat angles C4'-P-C4' energy: -20.416 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: 7.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -591.272581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272581 (E_RNA) where: Base-Base interactions energy: -420.909 where: short stacking energy: -186.077 Base-Backbone interact. energy: -0.809 local terms energy: -169.554488 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -33.322 flat angles C4'-P-C4' energy: -35.863 flat angles P-C4'-P energy: -25.469 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -587.031443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.031443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.031443 (E_RNA) where: Base-Base interactions energy: -415.924 where: short stacking energy: -170.158 Base-Backbone interact. energy: -0.060 local terms energy: -171.047016 where: bonds (distance) C4'-P energy: -29.387 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -35.096 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -554.081574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.081574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.081574 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -168.078 Base-Backbone interact. energy: -0.521 local terms energy: -170.947163 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -49.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -541.565276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.565276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565276 (E_RNA) where: Base-Base interactions energy: -373.719 where: short stacking energy: -159.997 Base-Backbone interact. energy: -0.801 local terms energy: -167.045131 where: bonds (distance) C4'-P energy: -28.946 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -48.335 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: 8 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -552.560463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.560463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.560463 (E_RNA) where: Base-Base interactions energy: -397.010 where: short stacking energy: -163.322 Base-Backbone interact. energy: 0.581 local terms energy: -156.131513 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -22.170 flat angles C4'-P-C4' energy: -35.557 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -481.308409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.308409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308409 (E_RNA) where: Base-Base interactions energy: -343.826 where: short stacking energy: -149.062 Base-Backbone interact. energy: -0.349 local terms energy: -137.133212 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -33.963 flat angles P-C4'-P energy: -16.902 tors. eta vs tors. theta energy: -41.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -438.553050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.553050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.553050 (E_RNA) where: Base-Base interactions energy: -309.080 where: short stacking energy: -124.843 Base-Backbone interact. energy: 0.449 local terms energy: -129.921986 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -17.977 tors. eta vs tors. theta energy: -28.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -494.908654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.908654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.908654 (E_RNA) where: Base-Base interactions energy: -342.520 where: short stacking energy: -146.408 Base-Backbone interact. energy: -1.032 local terms energy: -151.356213 where: bonds (distance) C4'-P energy: -32.782 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -34.296 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -40.402 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: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -269.229199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.229199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.229199 (E_RNA) where: Base-Base interactions energy: -168.597 where: short stacking energy: -86.815 Base-Backbone interact. energy: -0.140 local terms energy: -100.492377 where: bonds (distance) C4'-P energy: -17.980 bonds (distance) P-C4' energy: -31.980 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: -9.193 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: 291 Temperature: 1.350000 Total energy: -146.830569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.830569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.830569 (E_RNA) where: Base-Base interactions energy: -61.754 where: short stacking energy: -52.832 Base-Backbone interact. energy: -0.712 local terms energy: -84.364427 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -32.668 flat angles C4'-P-C4' energy: -22.841 flat angles P-C4'-P energy: -6.291 tors. eta vs tors. theta energy: 2.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -593.358782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.358782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.358782 (E_RNA) where: Base-Base interactions energy: -420.010 where: short stacking energy: -165.042 Base-Backbone interact. energy: -0.384 local terms energy: -172.964809 where: bonds (distance) C4'-P energy: -29.963 bonds (distance) P-C4' energy: -32.073 flat angles C4'-P-C4' energy: -38.657 flat angles P-C4'-P energy: -23.451 tors. eta vs tors. theta energy: -48.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -585.565418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.565418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.565418 (E_RNA) where: Base-Base interactions energy: -417.742 where: short stacking energy: -177.769 Base-Backbone interact. energy: -1.871 local terms energy: -165.953211 where: bonds (distance) C4'-P energy: -29.252 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -29.046 tors. eta vs tors. theta energy: -44.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -543.433139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.433139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.433139 (E_RNA) where: Base-Base interactions energy: -392.794 where: short stacking energy: -162.968 Base-Backbone interact. energy: -0.328 local terms energy: -150.311175 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -43.553 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: 4, replica: 7 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -533.573619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.573619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.573619 (E_RNA) where: Base-Base interactions energy: -380.257 where: short stacking energy: -154.328 Base-Backbone interact. energy: 0.410 local terms energy: -153.726442 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -33.928 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: -40.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -574.142356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.142356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.142356 (E_RNA) where: Base-Base interactions energy: -403.151 where: short stacking energy: -167.492 Base-Backbone interact. energy: -0.537 local terms energy: -170.454292 where: bonds (distance) C4'-P energy: -31.799 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -36.787 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -48.761 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: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -466.054871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.054871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.054871 (E_RNA) where: Base-Base interactions energy: -321.030 where: short stacking energy: -129.190 Base-Backbone interact. energy: 0.012 local terms energy: -145.036495 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -33.127 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -34.288 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -534.941395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.941395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.941395 (E_RNA) where: Base-Base interactions energy: -374.078 where: short stacking energy: -155.201 Base-Backbone interact. energy: -0.261 local terms energy: -160.602437 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -32.240 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -43.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -433.877615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.877615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.877615 (E_RNA) where: Base-Base interactions energy: -308.305 where: short stacking energy: -121.940 Base-Backbone interact. energy: -0.456 local terms energy: -125.116855 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -23.727 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -29.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -338.560106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.560106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.560106 (E_RNA) where: Base-Base interactions energy: -218.428 where: short stacking energy: -91.018 Base-Backbone interact. energy: -1.765 local terms energy: -118.367284 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -25.531 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -21.001 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: 10, replica: 4 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -156.153597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.153597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.153597 (E_RNA) where: Base-Base interactions energy: -59.938 where: short stacking energy: -44.465 Base-Backbone interact. energy: 0.178 local terms energy: -96.393438 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -6.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -590.525130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.525130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.525130 (E_RNA) where: Base-Base interactions energy: -413.696 where: short stacking energy: -177.972 Base-Backbone interact. energy: -1.367 local terms energy: -175.462237 where: bonds (distance) C4'-P energy: -34.238 bonds (distance) P-C4' energy: -33.947 flat angles C4'-P-C4' energy: -34.785 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -583.969595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.969595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.969595 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -176.646 Base-Backbone interact. energy: -0.059 local terms energy: -173.785186 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -559.205759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.205759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.205759 (E_RNA) where: Base-Base interactions energy: -390.861 where: short stacking energy: -174.550 Base-Backbone interact. energy: -0.648 local terms energy: -167.696639 where: bonds (distance) C4'-P energy: -29.464 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -35.973 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -49.144 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: 4, replica: 8 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -579.000600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.000600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.000600 (E_RNA) where: Base-Base interactions energy: -406.845 where: short stacking energy: -170.517 Base-Backbone interact. energy: -0.626 local terms energy: -171.530135 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -30.353 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -49.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -539.455882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.455882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.455882 (E_RNA) where: Base-Base interactions energy: -391.626 where: short stacking energy: -151.734 Base-Backbone interact. energy: -1.427 local terms energy: -146.402791 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.973 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -46.675 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: 10 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -524.450194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.450194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.450194 (E_RNA) where: Base-Base interactions energy: -377.693 where: short stacking energy: -162.829 Base-Backbone interact. energy: -0.933 local terms energy: -145.823772 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -39.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -458.777572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.777572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.777572 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.318 local terms energy: -120.212495 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -26.167 flat angles C4'-P-C4' energy: -23.883 flat angles P-C4'-P energy: -9.123 tors. eta vs tors. theta energy: -32.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -417.813913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.813913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.813913 (E_RNA) where: Base-Base interactions energy: -284.380 where: short stacking energy: -125.484 Base-Backbone interact. energy: -1.083 local terms energy: -132.351050 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -26.281 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -16.216 tors. eta vs tors. theta energy: -29.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -376.337395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.337395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.337395 (E_RNA) where: Base-Base interactions energy: -254.019 where: short stacking energy: -102.288 Base-Backbone interact. energy: -0.347 local terms energy: -121.971110 where: bonds (distance) C4'-P energy: -26.666 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -12.577 tors. eta vs tors. theta energy: -23.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -172.023612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.023612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.023612 (E_RNA) where: Base-Base interactions energy: -69.356 where: short stacking energy: -59.995 Base-Backbone interact. energy: -0.306 local terms energy: -102.361543 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -30.312 flat angles P-C4'-P energy: -14.161 tors. eta vs tors. theta energy: -2.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -595.331297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.331297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.331297 (E_RNA) where: Base-Base interactions energy: -413.292 where: short stacking energy: -181.329 Base-Backbone interact. energy: -0.583 local terms energy: -181.455526 where: bonds (distance) C4'-P energy: -32.645 bonds (distance) P-C4' energy: -35.173 flat angles C4'-P-C4' energy: -35.363 flat angles P-C4'-P energy: -27.321 tors. eta vs tors. theta energy: -50.953 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: 2, replica: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -581.575699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.575699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.575699 (E_RNA) where: Base-Base interactions energy: -408.469 where: short stacking energy: -177.504 Base-Backbone interact. energy: -1.011 local terms energy: -172.095752 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -35.641 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -45.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -582.982360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982360 (E_RNA) where: Base-Base interactions energy: -419.744 where: short stacking energy: -163.418 Base-Backbone interact. energy: -1.751 local terms energy: -161.486545 where: bonds (distance) C4'-P energy: -19.648 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -27.494 tors. eta vs tors. theta energy: -45.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -560.098104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098104 (E_RNA) where: Base-Base interactions energy: -392.201 where: short stacking energy: -174.305 Base-Backbone interact. energy: 0.498 local terms energy: -168.394750 where: bonds (distance) C4'-P energy: -23.914 bonds (distance) P-C4' energy: -34.521 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.568 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: 7 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -554.327301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.327301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.327301 (E_RNA) where: Base-Base interactions energy: -397.266 where: short stacking energy: -159.670 Base-Backbone interact. energy: -0.667 local terms energy: -156.394918 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -48.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -550.081396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.081396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.081396 (E_RNA) where: Base-Base interactions energy: -400.822 where: short stacking energy: -167.723 Base-Backbone interact. energy: 0.575 local terms energy: -149.834510 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -33.323 flat angles C4'-P-C4' energy: -33.743 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -458.946027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.946027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.946027 (E_RNA) where: Base-Base interactions energy: -321.348 where: short stacking energy: -139.962 Base-Backbone interact. energy: -0.373 local terms energy: -137.224627 where: bonds (distance) C4'-P energy: -27.384 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -19.831 flat angles P-C4'-P energy: -17.838 tors. eta vs tors. theta energy: -39.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -409.144488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.144488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.144488 (E_RNA) where: Base-Base interactions energy: -287.053 where: short stacking energy: -123.515 Base-Backbone interact. energy: -1.535 local terms energy: -120.556272 where: bonds (distance) C4'-P energy: -19.522 bonds (distance) P-C4' energy: -28.647 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -27.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -385.152599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.152599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.152599 (E_RNA) where: Base-Base interactions energy: -263.260 where: short stacking energy: -108.128 Base-Backbone interact. energy: -0.566 local terms energy: -121.326660 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -23.587 tors. eta vs tors. theta energy: -24.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -156.518749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.518749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.518749 (E_RNA) where: Base-Base interactions energy: -58.373 where: short stacking energy: -45.103 Base-Backbone interact. energy: -0.210 local terms energy: -97.936666 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -17.675 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: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -600.388372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.388372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.388372 (E_RNA) where: Base-Base interactions energy: -416.704 where: short stacking energy: -180.101 Base-Backbone interact. energy: -1.508 local terms energy: -182.176521 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -27.446 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -580.389476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.389476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.389476 (E_RNA) where: Base-Base interactions energy: -414.891 where: short stacking energy: -175.083 Base-Backbone interact. energy: -0.136 local terms energy: -165.362473 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -28.974 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -45.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -584.006721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.006721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.006721 (E_RNA) where: Base-Base interactions energy: -409.912 where: short stacking energy: -162.377 Base-Backbone interact. energy: -0.668 local terms energy: -173.427225 where: bonds (distance) C4'-P energy: -35.200 bonds (distance) P-C4' energy: -34.346 flat angles C4'-P-C4' energy: -35.065 flat angles P-C4'-P energy: -26.655 tors. eta vs tors. theta energy: -42.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -552.243955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.243955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.243955 (E_RNA) where: Base-Base interactions energy: -388.467 where: short stacking energy: -161.159 Base-Backbone interact. energy: 0.336 local terms energy: -164.113682 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -45.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -560.901172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.901172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.901172 (E_RNA) where: Base-Base interactions energy: -413.425 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.009 local terms energy: -147.467202 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -46.162 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: 6, replica: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -518.630730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.630730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.630730 (E_RNA) where: Base-Base interactions energy: -359.041 where: short stacking energy: -153.241 Base-Backbone interact. energy: -2.090 local terms energy: -157.500252 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -31.075 flat angles C4'-P-C4' energy: -32.326 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -43.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -465.623561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.623561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.623561 (E_RNA) where: Base-Base interactions energy: -318.725 where: short stacking energy: -134.331 Base-Backbone interact. energy: 0.041 local terms energy: -146.940047 where: bonds (distance) C4'-P energy: -28.220 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -35.927 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -423.735937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.735937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.735937 (E_RNA) where: Base-Base interactions energy: -285.540 where: short stacking energy: -110.232 Base-Backbone interact. energy: -0.924 local terms energy: -137.272097 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -28.513 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: 9, replica: 6 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -398.326563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.326563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.326563 (E_RNA) where: Base-Base interactions energy: -268.552 where: short stacking energy: -115.306 Base-Backbone interact. energy: -0.632 local terms energy: -129.142956 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -25.112 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: 10, replica: 4 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -164.255447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.255447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.255447 (E_RNA) where: Base-Base interactions energy: -73.357 where: short stacking energy: -62.708 Base-Backbone interact. energy: -1.054 local terms energy: -89.844226 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -7.052 tors. eta vs tors. theta energy: -7.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.795067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.795067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.795067 (E_RNA) where: Base-Base interactions energy: -416.753 where: short stacking energy: -171.336 Base-Backbone interact. energy: -0.967 local terms energy: -177.075081 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -35.341 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -46.226 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: 296 Temperature: 0.950000 Total energy: -578.498143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.498143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.498143 (E_RNA) where: Base-Base interactions energy: -408.075 where: short stacking energy: -172.371 Base-Backbone interact. energy: -0.049 local terms energy: -170.373429 where: bonds (distance) C4'-P energy: -26.330 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -34.535 flat angles P-C4'-P energy: -27.604 tors. eta vs tors. theta energy: -49.342 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: 8 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -574.282778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.282778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.282778 (E_RNA) where: Base-Base interactions energy: -406.844 where: short stacking energy: -165.183 Base-Backbone interact. energy: -0.272 local terms energy: -167.167097 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -39.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -545.007973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.007973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.007973 (E_RNA) where: Base-Base interactions energy: -393.120 where: short stacking energy: -154.774 Base-Backbone interact. energy: -0.335 local terms energy: -151.553030 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -41.558 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: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -550.202078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.202078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.202078 (E_RNA) where: Base-Base interactions energy: -388.371 where: short stacking energy: -170.941 Base-Backbone interact. energy: 0.508 local terms energy: -162.338581 where: bonds (distance) C4'-P energy: -28.643 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -31.311 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -45.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -503.399135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.399135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.399135 (E_RNA) where: Base-Base interactions energy: -359.465 where: short stacking energy: -156.349 Base-Backbone interact. energy: -0.392 local terms energy: -143.541737 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -25.989 flat angles C4'-P-C4' energy: -30.882 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -39.926 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: 9 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -469.721797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.721797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.721797 (E_RNA) where: Base-Base interactions energy: -319.554 where: short stacking energy: -129.352 Base-Backbone interact. energy: -0.568 local terms energy: -149.599396 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -33.496 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -35.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -428.637356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.637356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.637356 (E_RNA) where: Base-Base interactions energy: -278.914 where: short stacking energy: -123.928 Base-Backbone interact. energy: -0.826 local terms energy: -148.897779 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -30.619 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -35.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -388.351498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.351498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.351498 (E_RNA) where: Base-Base interactions energy: -267.280 where: short stacking energy: -113.264 Base-Backbone interact. energy: -0.786 local terms energy: -120.285718 where: bonds (distance) C4'-P energy: -21.119 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -23.320 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -27.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -167.984262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.984262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.984262 (E_RNA) where: Base-Base interactions energy: -65.092 where: short stacking energy: -50.145 Base-Backbone interact. energy: -0.988 local terms energy: -101.903992 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -34.718 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -15.500 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -593.069101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.069101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069101 (E_RNA) where: Base-Base interactions energy: -428.177 where: short stacking energy: -175.417 Base-Backbone interact. energy: -0.837 local terms energy: -164.054754 where: bonds (distance) C4'-P energy: -27.159 bonds (distance) P-C4' energy: -34.705 flat angles C4'-P-C4' energy: -34.013 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -577.841209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841209 (E_RNA) where: Base-Base interactions energy: -403.316 where: short stacking energy: -168.758 Base-Backbone interact. energy: -0.196 local terms energy: -174.328959 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -35.629 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -45.786 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: 3, replica: 5 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -566.457637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.457637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.457637 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -170.552 Base-Backbone interact. energy: -0.432 local terms energy: -157.334972 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -19.491 tors. eta vs tors. theta energy: -45.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -578.783297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.783297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.783297 (E_RNA) where: Base-Base interactions energy: -401.328 where: short stacking energy: -180.839 Base-Backbone interact. energy: -0.036 local terms energy: -177.419044 where: bonds (distance) C4'-P energy: -31.889 bonds (distance) P-C4' energy: -36.086 flat angles C4'-P-C4' energy: -32.488 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -49.247 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: 7 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -537.766626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.766626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.766626 (E_RNA) where: Base-Base interactions energy: -390.903 where: short stacking energy: -162.057 Base-Backbone interact. energy: -1.863 local terms energy: -145.000830 where: bonds (distance) C4'-P energy: -27.056 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -43.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -479.289000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.289000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.289000 (E_RNA) where: Base-Base interactions energy: -334.238 where: short stacking energy: -144.115 Base-Backbone interact. energy: -1.933 local terms energy: -143.118438 where: bonds (distance) C4'-P energy: -28.877 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -36.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -502.916209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.916209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916209 (E_RNA) where: Base-Base interactions energy: -351.205 where: short stacking energy: -143.945 Base-Backbone interact. energy: -1.115 local terms energy: -150.595987 where: bonds (distance) C4'-P energy: -24.940 bonds (distance) P-C4' energy: -32.336 flat angles C4'-P-C4' energy: -33.467 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -35.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -424.715727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.715727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.715727 (E_RNA) where: Base-Base interactions energy: -304.113 where: short stacking energy: -135.582 Base-Backbone interact. energy: -1.516 local terms energy: -119.086241 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -28.739 flat angles P-C4'-P energy: -7.537 tors. eta vs tors. theta energy: -31.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -424.172348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.172348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.172348 (E_RNA) where: Base-Base interactions energy: -294.020 where: short stacking energy: -114.445 Base-Backbone interact. energy: -0.545 local terms energy: -129.607525 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.411 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -31.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -174.752646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.752646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.752646 (E_RNA) where: Base-Base interactions energy: -90.146 where: short stacking energy: -58.475 Base-Backbone interact. energy: -0.069 local terms energy: -84.537839 where: bonds (distance) C4'-P energy: -25.601 bonds (distance) P-C4' energy: -22.980 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -9.880 tors. eta vs tors. theta energy: -2.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -600.593939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.593939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.593939 (E_RNA) where: Base-Base interactions energy: -440.980 where: short stacking energy: -181.579 Base-Backbone interact. energy: 1.398 local terms energy: -161.012583 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -45.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -592.173223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.173223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.173223 (E_RNA) where: Base-Base interactions energy: -417.123 where: short stacking energy: -179.320 Base-Backbone interact. energy: -0.294 local terms energy: -174.756422 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -35.923 flat angles C4'-P-C4' energy: -39.029 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -44.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -572.061452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.061452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.061452 (E_RNA) where: Base-Base interactions energy: -405.849 where: short stacking energy: -176.302 Base-Backbone interact. energy: -1.736 local terms energy: -164.476312 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -48.565 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: 298 Temperature: 1.050000 Total energy: -567.718062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.718062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.718062 (E_RNA) where: Base-Base interactions energy: -403.009 where: short stacking energy: -181.683 Base-Backbone interact. energy: 0.055 local terms energy: -164.763992 where: bonds (distance) C4'-P energy: -29.433 bonds (distance) P-C4' energy: -32.033 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -51.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -536.288883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.288883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.288883 (E_RNA) where: Base-Base interactions energy: -376.312 where: short stacking energy: -159.179 Base-Backbone interact. energy: -0.510 local terms energy: -159.467171 where: bonds (distance) C4'-P energy: -33.825 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -33.858 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -495.145406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.145406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.145406 (E_RNA) where: Base-Base interactions energy: -336.624 where: short stacking energy: -140.063 Base-Backbone interact. energy: -0.193 local terms energy: -158.328328 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -44.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -479.888213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.888213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.888213 (E_RNA) where: Base-Base interactions energy: -327.093 where: short stacking energy: -149.819 Base-Backbone interact. energy: -1.477 local terms energy: -151.318521 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -27.305 tors. eta vs tors. theta energy: -42.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -444.860780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.860780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.860780 (E_RNA) where: Base-Base interactions energy: -323.034 where: short stacking energy: -124.117 Base-Backbone interact. energy: -0.667 local terms energy: -121.159396 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -24.186 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -22.080 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -445.129124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.129124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.129124 (E_RNA) where: Base-Base interactions energy: -308.608 where: short stacking energy: -133.690 Base-Backbone interact. energy: -0.214 local terms energy: -136.306643 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -37.791 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: 4 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -149.998515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.998515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.998515 (E_RNA) where: Base-Base interactions energy: -52.488 where: short stacking energy: -42.575 Base-Backbone interact. energy: -0.532 local terms energy: -96.978692 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -10.040 tors. eta vs tors. theta energy: -12.012 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: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -594.689297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.689297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.689297 (E_RNA) where: Base-Base interactions energy: -420.354 where: short stacking energy: -168.779 Base-Backbone interact. energy: -1.126 local terms energy: -173.209009 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -38.678 flat angles P-C4'-P energy: -24.432 tors. eta vs tors. theta energy: -45.173 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: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -581.364479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.364479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.364479 (E_RNA) where: Base-Base interactions energy: -407.398 where: short stacking energy: -178.316 Base-Backbone interact. energy: -0.010 local terms energy: -173.955497 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -33.064 flat angles C4'-P-C4' energy: -34.713 flat angles P-C4'-P energy: -27.290 tors. eta vs tors. theta energy: -52.001 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: 299 Temperature: 1.000000 Total energy: -563.961490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.961490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.961490 (E_RNA) where: Base-Base interactions energy: -398.462 where: short stacking energy: -174.859 Base-Backbone interact. energy: -0.790 local terms energy: -164.708976 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -30.342 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -49.100 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: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -538.221273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.221273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221273 (E_RNA) where: Base-Base interactions energy: -379.360 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.466 local terms energy: -158.395763 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -34.994 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -41.128 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: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -562.555176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.555176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.555176 (E_RNA) where: Base-Base interactions energy: -410.256 where: short stacking energy: -181.056 Base-Backbone interact. energy: 0.547 local terms energy: -152.846701 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -18.092 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -500.403966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.403966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.403966 (E_RNA) where: Base-Base interactions energy: -343.959 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.177 local terms energy: -156.268812 where: bonds (distance) C4'-P energy: -31.276 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.541 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -41.400 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: 9 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -472.835425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.835425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.835425 (E_RNA) where: Base-Base interactions energy: -327.586 where: short stacking energy: -138.746 Base-Backbone interact. energy: -0.397 local terms energy: -144.852390 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -36.522 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -38.289 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: 6 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -479.787388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.787388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.787388 (E_RNA) where: Base-Base interactions energy: -347.959 where: short stacking energy: -136.594 Base-Backbone interact. energy: -1.414 local terms energy: -130.413957 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -28.450 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -37.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -417.055255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.055255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.055255 (E_RNA) where: Base-Base interactions energy: -287.277 where: short stacking energy: -126.343 Base-Backbone interact. energy: -0.313 local terms energy: -129.465345 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -30.101 flat angles P-C4'-P energy: -23.177 tors. eta vs tors. theta energy: -29.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -170.983719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.983719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.983719 (E_RNA) where: Base-Base interactions energy: -75.913 where: short stacking energy: -55.093 Base-Backbone interact. energy: 4.610 local terms energy: -99.681393 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -21.147 flat angles P-C4'-P energy: -16.370 tors. eta vs tors. theta energy: -0.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -581.077849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.077849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.077849 (E_RNA) where: Base-Base interactions energy: -403.030 where: short stacking energy: -176.915 Base-Backbone interact. energy: -0.262 local terms energy: -177.785796 where: bonds (distance) C4'-P energy: -32.158 bonds (distance) P-C4' energy: -36.725 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -587.837705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.837705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.837705 (E_RNA) where: Base-Base interactions energy: -407.152 where: short stacking energy: -162.723 Base-Backbone interact. energy: -0.295 local terms energy: -180.390042 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -35.156 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -26.988 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -548.479935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.479935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.479935 (E_RNA) where: Base-Base interactions energy: -389.840 where: short stacking energy: -164.217 Base-Backbone interact. energy: -0.895 local terms energy: -157.745022 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -23.563 tors. eta vs tors. theta energy: -42.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -552.030941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030941 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -165.749 Base-Backbone interact. energy: -0.310 local terms energy: -169.397167 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -32.148 flat angles P-C4'-P energy: -27.033 tors. eta vs tors. theta energy: -47.960 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: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -543.944029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.944029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.944029 (E_RNA) where: Base-Base interactions energy: -391.996 where: short stacking energy: -155.984 Base-Backbone interact. energy: -0.122 local terms energy: -151.826316 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -28.409 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -19.346 tors. eta vs tors. theta energy: -44.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -521.499841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.499841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.499841 (E_RNA) where: Base-Base interactions energy: -368.664 where: short stacking energy: -147.022 Base-Backbone interact. energy: -1.587 local terms energy: -151.248612 where: bonds (distance) C4'-P energy: -28.885 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -479.076372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.076372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.076372 (E_RNA) where: Base-Base interactions energy: -343.160 where: short stacking energy: -139.953 Base-Backbone interact. energy: 0.679 local terms energy: -136.595387 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -34.489 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -30.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -448.800545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.800545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.800545 (E_RNA) where: Base-Base interactions energy: -312.851 where: short stacking energy: -133.122 Base-Backbone interact. energy: -0.044 local terms energy: -135.905782 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -28.787 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.373 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -442.017416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.017416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.017416 (E_RNA) where: Base-Base interactions energy: -304.186 where: short stacking energy: -121.933 Base-Backbone interact. energy: -0.734 local terms energy: -137.097336 where: bonds (distance) C4'-P energy: -24.681 bonds (distance) P-C4' energy: -33.589 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -33.446 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: 4 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -150.223347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.223347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.223347 (E_RNA) where: Base-Base interactions energy: -45.347 where: short stacking energy: -35.793 Base-Backbone interact. energy: -1.413 local terms energy: -103.463585 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -22.786 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: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -586.705598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705598 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -181.433 Base-Backbone interact. energy: -1.141 local terms energy: -180.261056 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -37.026 flat angles C4'-P-C4' energy: -38.412 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -49.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -591.695110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.695110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.695110 (E_RNA) where: Base-Base interactions energy: -417.505 where: short stacking energy: -177.739 Base-Backbone interact. energy: -0.355 local terms energy: -173.835161 where: bonds (distance) C4'-P energy: -33.842 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -37.010 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.969 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: 7 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -557.076554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.076554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.076554 (E_RNA) where: Base-Base interactions energy: -401.305 where: short stacking energy: -145.928 Base-Backbone interact. energy: 0.425 local terms energy: -156.196711 where: bonds (distance) C4'-P energy: -31.179 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -29.407 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -44.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -558.645009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.645009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.645009 (E_RNA) where: Base-Base interactions energy: -390.282 where: short stacking energy: -164.191 Base-Backbone interact. energy: -0.987 local terms energy: -167.376126 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -37.834 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -47.160 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: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -554.996501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.996501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.996501 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.884 local terms energy: -158.062527 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -45.066 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: 6, replica: 10 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -504.902324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.902324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.902324 (E_RNA) where: Base-Base interactions energy: -349.734 where: short stacking energy: -148.793 Base-Backbone interact. energy: -0.358 local terms energy: -154.809738 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -29.073 flat angles C4'-P-C4' energy: -35.298 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: -42.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -460.195093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.195093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.195093 (E_RNA) where: Base-Base interactions energy: -321.038 where: short stacking energy: -140.741 Base-Backbone interact. energy: 1.433 local terms energy: -140.589669 where: bonds (distance) C4'-P energy: -29.958 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -18.785 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -430.251160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.251160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.251160 (E_RNA) where: Base-Base interactions energy: -293.056 where: short stacking energy: -117.994 Base-Backbone interact. energy: -0.166 local terms energy: -137.029461 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -32.158 flat angles C4'-P-C4' energy: -29.650 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -30.705 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: 9 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -425.872397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.872397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.872397 (E_RNA) where: Base-Base interactions energy: -303.985 where: short stacking energy: -118.232 Base-Backbone interact. energy: 0.427 local terms energy: -122.313905 where: bonds (distance) C4'-P energy: -22.773 bonds (distance) P-C4' energy: -26.159 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -28.721 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: 4 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -159.160217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.160217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.160217 (E_RNA) where: Base-Base interactions energy: -76.933 where: short stacking energy: -43.415 Base-Backbone interact. energy: -0.422 local terms energy: -81.804963 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -20.797 flat angles C4'-P-C4' energy: -23.867 flat angles P-C4'-P energy: -7.136 tors. eta vs tors. theta energy: -0.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -595.447071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.447071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.447071 (E_RNA) where: Base-Base interactions energy: -419.658 where: short stacking energy: -168.244 Base-Backbone interact. energy: -0.161 local terms energy: -175.628394 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -50.025 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -584.228492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.228492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.228492 (E_RNA) where: Base-Base interactions energy: -418.491 where: short stacking energy: -176.055 Base-Backbone interact. energy: -2.291 local terms energy: -163.446734 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -36.949 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -48.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -556.963852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.963852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.963852 (E_RNA) where: Base-Base interactions energy: -393.159 where: short stacking energy: -151.229 Base-Backbone interact. energy: -0.138 local terms energy: -163.667114 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -36.732 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -23.897 tors. eta vs tors. theta energy: -43.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -558.772142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.772142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.772142 (E_RNA) where: Base-Base interactions energy: -388.142 where: short stacking energy: -168.825 Base-Backbone interact. energy: -0.002 local terms energy: -170.628494 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -26.578 tors. eta vs tors. theta energy: -47.194 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: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -550.336000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.336000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.336000 (E_RNA) where: Base-Base interactions energy: -385.704 where: short stacking energy: -173.094 Base-Backbone interact. energy: -0.354 local terms energy: -164.278141 where: bonds (distance) C4'-P energy: -30.873 bonds (distance) P-C4' energy: -31.903 flat angles C4'-P-C4' energy: -32.959 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -45.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -497.437955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.437955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.437955 (E_RNA) where: Base-Base interactions energy: -353.176 where: short stacking energy: -143.972 Base-Backbone interact. energy: -1.942 local terms energy: -142.319698 where: bonds (distance) C4'-P energy: -17.974 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -436.820324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.820324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.820324 (E_RNA) where: Base-Base interactions energy: -313.697 where: short stacking energy: -125.669 Base-Backbone interact. energy: -0.912 local terms energy: -122.211230 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -23.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -436.858370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.858370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.858370 (E_RNA) where: Base-Base interactions energy: -310.464 where: short stacking energy: -116.634 Base-Backbone interact. energy: -0.072 local terms energy: -126.322351 where: bonds (distance) C4'-P energy: -28.555 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -19.652 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -25.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -448.194340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.194340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.194340 (E_RNA) where: Base-Base interactions energy: -321.405 where: short stacking energy: -123.341 Base-Backbone interact. energy: -0.177 local terms energy: -126.612931 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -24.518 flat angles C4'-P-C4' energy: -35.099 flat angles P-C4'-P energy: -12.924 tors. eta vs tors. theta energy: -29.228 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: 4 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -149.396301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.396301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.396301 (E_RNA) where: Base-Base interactions energy: -46.027 where: short stacking energy: -46.834 Base-Backbone interact. energy: 0.199 local terms energy: -103.568782 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -19.656 tors. eta vs tors. theta energy: -0.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -606.114032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.114032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.114032 (E_RNA) where: Base-Base interactions energy: -430.642 where: short stacking energy: -174.962 Base-Backbone interact. energy: -0.610 local terms energy: -174.862381 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -48.641 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: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -583.116544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.116544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.116544 (E_RNA) where: Base-Base interactions energy: -406.689 where: short stacking energy: -180.861 Base-Backbone interact. energy: -1.033 local terms energy: -175.394382 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -35.385 flat angles C4'-P-C4' energy: -35.028 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -52.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -552.878172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.878172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.878172 (E_RNA) where: Base-Base interactions energy: -389.748 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.653 local terms energy: -162.476696 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -35.767 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -46.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -543.476699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.476699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.476699 (E_RNA) where: Base-Base interactions energy: -375.653 where: short stacking energy: -159.335 Base-Backbone interact. energy: -0.377 local terms energy: -167.446250 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -24.356 tors. eta vs tors. theta energy: -43.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -547.095694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.095694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.095694 (E_RNA) where: Base-Base interactions energy: -381.559 where: short stacking energy: -175.684 Base-Backbone interact. energy: -0.075 local terms energy: -165.461600 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -26.272 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -499.601981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.601981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.601981 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.682 local terms energy: -153.112235 where: bonds (distance) C4'-P energy: -31.071 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -26.709 flat angles P-C4'-P energy: -29.007 tors. eta vs tors. theta energy: -36.710 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: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -450.900107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.900107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.900107 (E_RNA) where: Base-Base interactions energy: -317.562 where: short stacking energy: -120.047 Base-Backbone interact. energy: -0.687 local terms energy: -132.651061 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.947 tors. eta vs tors. theta energy: -26.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -441.225942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.225942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.225942 (E_RNA) where: Base-Base interactions energy: -310.432 where: short stacking energy: -129.917 Base-Backbone interact. energy: -0.344 local terms energy: -130.449436 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -24.589 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -13.034 tors. eta vs tors. theta energy: -32.223 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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -444.958764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.958764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.958764 (E_RNA) where: Base-Base interactions energy: -299.791 where: short stacking energy: -123.936 Base-Backbone interact. energy: -0.086 local terms energy: -145.081124 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -25.622 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -35.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -154.601845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.601845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.601845 (E_RNA) where: Base-Base interactions energy: -70.487 where: short stacking energy: -49.002 Base-Backbone interact. energy: 2.895 local terms energy: -87.010217 where: bonds (distance) C4'-P energy: -22.001 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -19.216 flat angles P-C4'-P energy: -16.741 tors. eta vs tors. theta energy: -0.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -592.809039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.809039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.809039 (E_RNA) where: Base-Base interactions energy: -421.341 where: short stacking energy: -184.062 Base-Backbone interact. energy: -0.062 local terms energy: -171.405979 where: bonds (distance) C4'-P energy: -31.407 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -47.134 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: 8 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -597.872249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.872249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.872249 (E_RNA) where: Base-Base interactions energy: -433.325 where: short stacking energy: -173.852 Base-Backbone interact. energy: -0.627 local terms energy: -163.919787 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -573.813747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.813747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.813747 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -181.358 Base-Backbone interact. energy: -0.042 local terms energy: -174.725244 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -33.787 flat angles C4'-P-C4' energy: -34.113 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -52.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -548.571503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.571503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571503 (E_RNA) where: Base-Base interactions energy: -391.775 where: short stacking energy: -157.708 Base-Backbone interact. energy: 0.114 local terms energy: -156.911034 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -34.670 flat angles P-C4'-P energy: -21.198 tors. eta vs tors. theta energy: -45.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -546.279072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.279072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.279072 (E_RNA) where: Base-Base interactions energy: -376.159 where: short stacking energy: -162.767 Base-Backbone interact. energy: 0.491 local terms energy: -170.610418 where: bonds (distance) C4'-P energy: -32.348 bonds (distance) P-C4' energy: -32.552 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -48.055 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: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -508.096037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.096037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096037 (E_RNA) where: Base-Base interactions energy: -359.694 where: short stacking energy: -143.687 Base-Backbone interact. energy: -1.946 local terms energy: -146.456049 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -41.502 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: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -470.193734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.193734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.193734 (E_RNA) where: Base-Base interactions energy: -320.217 where: short stacking energy: -132.714 Base-Backbone interact. energy: -0.098 local terms energy: -149.878505 where: bonds (distance) C4'-P energy: -31.376 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -441.903200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.903200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.903200 (E_RNA) where: Base-Base interactions energy: -315.248 where: short stacking energy: -122.029 Base-Backbone interact. energy: -0.175 local terms energy: -126.479791 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -24.026 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -25.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -443.598062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.598062 (E_RNA) where: Base-Base interactions energy: -307.001 where: short stacking energy: -126.374 Base-Backbone interact. energy: 0.148 local terms energy: -136.745241 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -24.577 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: 4 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -174.967307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.967307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.967307 (E_RNA) where: Base-Base interactions energy: -71.606 where: short stacking energy: -44.870 Base-Backbone interact. energy: 1.661 local terms energy: -105.022859 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -32.737 flat angles C4'-P-C4' energy: -28.806 flat angles P-C4'-P energy: -21.245 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: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -573.312287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.312287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.312287 (E_RNA) where: Base-Base interactions energy: -401.044 where: short stacking energy: -175.474 Base-Backbone interact. energy: -0.275 local terms energy: -171.993700 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -39.028 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -604.730559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.730559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.730559 (E_RNA) where: Base-Base interactions energy: -439.729 where: short stacking energy: -175.105 Base-Backbone interact. energy: 0.331 local terms energy: -165.332693 where: bonds (distance) C4'-P energy: -31.647 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -45.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -564.718381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.718381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.718381 (E_RNA) where: Base-Base interactions energy: -398.501 where: short stacking energy: -179.420 Base-Backbone interact. energy: -0.000 local terms energy: -166.217209 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -33.518 flat angles C4'-P-C4' energy: -30.475 flat angles P-C4'-P energy: -25.714 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -568.079232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.079232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.079232 (E_RNA) where: Base-Base interactions energy: -394.577 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.266 local terms energy: -173.235873 where: bonds (distance) C4'-P energy: -34.575 bonds (distance) P-C4' energy: -35.308 flat angles C4'-P-C4' energy: -36.846 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -527.457821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.457821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.457821 (E_RNA) where: Base-Base interactions energy: -376.447 where: short stacking energy: -153.060 Base-Backbone interact. energy: 0.307 local terms energy: -151.317900 where: bonds (distance) C4'-P energy: -29.864 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -14.431 tors. eta vs tors. theta energy: -46.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -511.792463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.792463 (E_RNA) where: Base-Base interactions energy: -368.916 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.777 local terms energy: -142.100019 where: bonds (distance) C4'-P energy: -21.513 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -29.168 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -465.135933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.135933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.135933 (E_RNA) where: Base-Base interactions energy: -326.169 where: short stacking energy: -124.376 Base-Backbone interact. energy: -1.484 local terms energy: -137.483214 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -35.294 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -24.477 tors. eta vs tors. theta energy: -30.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -459.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.217186 (E_RNA) where: Base-Base interactions energy: -316.782 where: short stacking energy: -133.909 Base-Backbone interact. energy: -0.152 local terms energy: -142.283747 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -31.920 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -35.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -474.974254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.974254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.974254 (E_RNA) where: Base-Base interactions energy: -322.003 where: short stacking energy: -133.647 Base-Backbone interact. energy: 0.576 local terms energy: -153.547085 where: bonds (distance) C4'-P energy: -31.355 bonds (distance) P-C4' energy: -31.942 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -31.682 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: 10, replica: 4 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -136.789852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.789852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.789852 (E_RNA) where: Base-Base interactions energy: -52.628 where: short stacking energy: -42.960 Base-Backbone interact. energy: -0.830 local terms energy: -83.332203 where: bonds (distance) C4'-P energy: -29.859 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -26.002 flat angles P-C4'-P energy: -4.408 tors. eta vs tors. theta energy: 2.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -609.480193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.480193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.480193 (E_RNA) where: Base-Base interactions energy: -442.770 where: short stacking energy: -189.786 Base-Backbone interact. energy: -1.270 local terms energy: -165.439985 where: bonds (distance) C4'-P energy: -24.784 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -34.149 flat angles P-C4'-P energy: -22.452 tors. eta vs tors. theta energy: -47.957 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -562.022477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.022477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.022477 (E_RNA) where: Base-Base interactions energy: -387.699 where: short stacking energy: -166.526 Base-Backbone interact. energy: -0.051 local terms energy: -174.272837 where: bonds (distance) C4'-P energy: -34.855 bonds (distance) P-C4' energy: -35.348 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -569.092722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.092722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092722 (E_RNA) where: Base-Base interactions energy: -407.417 where: short stacking energy: -176.601 Base-Backbone interact. energy: -0.243 local terms energy: -161.433223 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -36.201 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -554.682921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.682921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.682921 (E_RNA) where: Base-Base interactions energy: -379.727 where: short stacking energy: -163.018 Base-Backbone interact. energy: -0.177 local terms energy: -174.778571 where: bonds (distance) C4'-P energy: -31.658 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -35.755 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -50.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -552.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.427351 (E_RNA) where: Base-Base interactions energy: -391.289 where: short stacking energy: -170.160 Base-Backbone interact. energy: -2.146 local terms energy: -158.991638 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -35.581 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -44.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -470.265198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.265198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.265198 (E_RNA) where: Base-Base interactions energy: -335.578 where: short stacking energy: -143.410 Base-Backbone interact. energy: -0.123 local terms energy: -134.564030 where: bonds (distance) C4'-P energy: -17.682 bonds (distance) P-C4' energy: -30.484 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -461.666907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.666907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.666907 (E_RNA) where: Base-Base interactions energy: -305.409 where: short stacking energy: -127.817 Base-Backbone interact. energy: 0.011 local terms energy: -156.269430 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -33.968 flat angles C4'-P-C4' energy: -35.797 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -33.254 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: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -437.048349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.048349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.048349 (E_RNA) where: Base-Base interactions energy: -302.084 where: short stacking energy: -124.956 Base-Backbone interact. energy: -0.191 local terms energy: -134.773280 where: bonds (distance) C4'-P energy: -19.421 bonds (distance) P-C4' energy: -33.604 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -18.775 tors. eta vs tors. theta energy: -31.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -444.428211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.428211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.428211 (E_RNA) where: Base-Base interactions energy: -316.642 where: short stacking energy: -136.168 Base-Backbone interact. energy: 1.362 local terms energy: -129.148591 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -28.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -164.864606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.864606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.864606 (E_RNA) where: Base-Base interactions energy: -74.274 where: short stacking energy: -52.929 Base-Backbone interact. energy: 0.794 local terms energy: -91.384183 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -15.484 tors. eta vs tors. theta energy: 0.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -611.163169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.163169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.163169 (E_RNA) where: Base-Base interactions energy: -443.305 where: short stacking energy: -175.264 Base-Backbone interact. energy: -1.198 local terms energy: -166.660276 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -29.549 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -26.056 tors. eta vs tors. theta energy: -48.066 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: 5 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -606.542381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.542381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.542381 (E_RNA) where: Base-Base interactions energy: -423.850 where: short stacking energy: -189.948 Base-Backbone interact. energy: -0.476 local terms energy: -182.215929 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -36.718 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -53.217 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: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -553.458447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.458447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.458447 (E_RNA) where: Base-Base interactions energy: -392.968 where: short stacking energy: -176.689 Base-Backbone interact. energy: -1.953 local terms energy: -158.537525 where: bonds (distance) C4'-P energy: -23.208 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -49.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -558.856122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.856122 (E_RNA) where: Base-Base interactions energy: -403.982 where: short stacking energy: -169.097 Base-Backbone interact. energy: -0.107 local terms energy: -154.767548 where: bonds (distance) C4'-P energy: -32.326 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -574.599659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.599659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.599659 (E_RNA) where: Base-Base interactions energy: -399.869 where: short stacking energy: -172.976 Base-Backbone interact. energy: -1.887 local terms energy: -172.843662 where: bonds (distance) C4'-P energy: -32.270 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -483.276243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.276243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.276243 (E_RNA) where: Base-Base interactions energy: -330.399 where: short stacking energy: -141.459 Base-Backbone interact. energy: -0.291 local terms energy: -152.586106 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -464.424818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.424818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.424818 (E_RNA) where: Base-Base interactions energy: -318.014 where: short stacking energy: -134.672 Base-Backbone interact. energy: 0.037 local terms energy: -146.447808 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -34.873 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: 1 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -456.239189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.239189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.239189 (E_RNA) where: Base-Base interactions energy: -309.656 where: short stacking energy: -138.592 Base-Backbone interact. energy: -0.308 local terms energy: -146.275607 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -26.815 flat angles C4'-P-C4' energy: -30.954 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -458.407467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.407467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.407467 (E_RNA) where: Base-Base interactions energy: -324.402 where: short stacking energy: -132.993 Base-Backbone interact. energy: -0.357 local terms energy: -133.648440 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -30.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -147.949103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.949103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.949103 (E_RNA) where: Base-Base interactions energy: -51.934 where: short stacking energy: -48.265 Base-Backbone interact. energy: -0.630 local terms energy: -95.385263 where: bonds (distance) C4'-P energy: -27.944 bonds (distance) P-C4' energy: -30.370 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -17.630 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -612.690676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.690676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.690676 (E_RNA) where: Base-Base interactions energy: -442.873 where: short stacking energy: -171.550 Base-Backbone interact. energy: -1.026 local terms energy: -168.791872 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -37.074 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -52.630 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: 2, replica: 5 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -595.267001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.267001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.267001 (E_RNA) where: Base-Base interactions energy: -406.540 where: short stacking energy: -178.220 Base-Backbone interact. energy: -0.516 local terms energy: -188.211107 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -39.146 flat angles C4'-P-C4' energy: -39.997 flat angles P-C4'-P energy: -25.037 tors. eta vs tors. theta energy: -52.353 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: 3, replica: 7 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -561.792631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.792631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.792631 (E_RNA) where: Base-Base interactions energy: -386.601 where: short stacking energy: -158.102 Base-Backbone interact. energy: -2.667 local terms energy: -172.523843 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -38.404 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -46.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -549.658831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658831 (E_RNA) where: Base-Base interactions energy: -379.349 where: short stacking energy: -161.868 Base-Backbone interact. energy: -1.912 local terms energy: -168.397654 where: bonds (distance) C4'-P energy: -33.624 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.505 tors. eta vs tors. theta energy: -44.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -561.560368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.560368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.560368 (E_RNA) where: Base-Base interactions energy: -403.309 where: short stacking energy: -172.567 Base-Backbone interact. energy: -2.697 local terms energy: -155.554072 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -31.574 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -20.618 tors. eta vs tors. theta energy: -46.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -453.467020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.467020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.467020 (E_RNA) where: Base-Base interactions energy: -313.434 where: short stacking energy: -128.684 Base-Backbone interact. energy: -0.193 local terms energy: -139.839282 where: bonds (distance) C4'-P energy: -31.584 bonds (distance) P-C4' energy: -26.437 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -31.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -445.714700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.714700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714700 (E_RNA) where: Base-Base interactions energy: -312.509 where: short stacking energy: -129.780 Base-Backbone interact. energy: -0.289 local terms energy: -132.917059 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -18.013 tors. eta vs tors. theta energy: -36.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -456.143463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.143463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.143463 (E_RNA) where: Base-Base interactions energy: -321.902 where: short stacking energy: -139.044 Base-Backbone interact. energy: -0.626 local terms energy: -133.615388 where: bonds (distance) C4'-P energy: -23.070 bonds (distance) P-C4' energy: -21.881 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -467.294549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.294549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.294549 (E_RNA) where: Base-Base interactions energy: -335.009 where: short stacking energy: -134.445 Base-Backbone interact. energy: -1.976 local terms energy: -130.308929 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -36.112 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: 10, replica: 4 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -147.646383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.646383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.646383 (E_RNA) where: Base-Base interactions energy: -62.296 where: short stacking energy: -53.403 Base-Backbone interact. energy: -0.400 local terms energy: -84.950223 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -9.601 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: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -594.331448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.331448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.331448 (E_RNA) where: Base-Base interactions energy: -427.616 where: short stacking energy: -178.525 Base-Backbone interact. energy: 0.161 local terms energy: -166.876214 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -570.597695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.597695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.597695 (E_RNA) where: Base-Base interactions energy: -409.050 where: short stacking energy: -163.948 Base-Backbone interact. energy: -0.754 local terms energy: -160.793398 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -30.443 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -572.066962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.066962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.066962 (E_RNA) where: Base-Base interactions energy: -399.955 where: short stacking energy: -172.366 Base-Backbone interact. energy: -0.124 local terms energy: -171.987704 where: bonds (distance) C4'-P energy: -31.436 bonds (distance) P-C4' energy: -30.310 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -50.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -555.398088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.398088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.398088 (E_RNA) where: Base-Base interactions energy: -380.114 where: short stacking energy: -169.658 Base-Backbone interact. energy: -0.389 local terms energy: -174.894673 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -29.997 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -26.363 tors. eta vs tors. theta energy: -49.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -537.506080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.506080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.506080 (E_RNA) where: Base-Base interactions energy: -382.334 where: short stacking energy: -167.376 Base-Backbone interact. energy: -0.069 local terms energy: -155.103405 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -44.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -466.818966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.818966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.818966 (E_RNA) where: Base-Base interactions energy: -331.337 where: short stacking energy: -132.222 Base-Backbone interact. energy: 0.346 local terms energy: -135.827483 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -30.151 flat angles C4'-P-C4' energy: -33.755 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -27.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -465.385612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.385612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.385612 (E_RNA) where: Base-Base interactions energy: -326.361 where: short stacking energy: -127.958 Base-Backbone interact. energy: -0.673 local terms energy: -138.351897 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -33.201 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -33.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -497.474527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.474527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.474527 (E_RNA) where: Base-Base interactions energy: -341.010 where: short stacking energy: -139.241 Base-Backbone interact. energy: 0.077 local terms energy: -156.541175 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -39.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -428.880548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.880548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.880548 (E_RNA) where: Base-Base interactions energy: -284.463 where: short stacking energy: -132.284 Base-Backbone interact. energy: -0.194 local terms energy: -144.223917 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -38.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -191.725409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.725409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.725409 (E_RNA) where: Base-Base interactions energy: -93.119 where: short stacking energy: -59.690 Base-Backbone interact. energy: 4.801 local terms energy: -103.407250 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -29.931 flat angles C4'-P-C4' energy: -19.694 flat angles P-C4'-P energy: -13.725 tors. eta vs tors. theta energy: -13.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -613.042106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.042106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.042106 (E_RNA) where: Base-Base interactions energy: -439.400 where: short stacking energy: -181.688 Base-Backbone interact. energy: -0.279 local terms energy: -173.363326 where: bonds (distance) C4'-P energy: -30.849 bonds (distance) P-C4' energy: -34.183 flat angles C4'-P-C4' energy: -37.342 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -48.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -567.829000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.829000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.829000 (E_RNA) where: Base-Base interactions energy: -411.135 where: short stacking energy: -166.940 Base-Backbone interact. energy: -0.811 local terms energy: -155.882860 where: bonds (distance) C4'-P energy: -32.473 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -43.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -557.565442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.565442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.565442 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -175.024 Base-Backbone interact. energy: -0.390 local terms energy: -170.315126 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -36.754 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -50.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -551.528618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.528618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.528618 (E_RNA) where: Base-Base interactions energy: -387.153 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.028 local terms energy: -164.347178 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -49.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -544.546103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.546103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.546103 (E_RNA) where: Base-Base interactions energy: -374.727 where: short stacking energy: -158.287 Base-Backbone interact. energy: -0.032 local terms energy: -169.786648 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -45.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -482.564762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.564762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.564762 (E_RNA) where: Base-Base interactions energy: -332.965 where: short stacking energy: -136.869 Base-Backbone interact. energy: -0.423 local terms energy: -149.177075 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -26.218 flat angles C4'-P-C4' energy: -37.978 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -35.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -493.900076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.900076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.900076 (E_RNA) where: Base-Base interactions energy: -359.816 where: short stacking energy: -146.836 Base-Backbone interact. energy: -1.637 local terms energy: -132.447556 where: bonds (distance) C4'-P energy: -19.775 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -444.361372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.361372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.361372 (E_RNA) where: Base-Base interactions energy: -310.255 where: short stacking energy: -120.153 Base-Backbone interact. energy: -0.156 local terms energy: -133.950696 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -32.874 flat angles C4'-P-C4' energy: -24.125 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -35.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -418.318633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.318633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.318633 (E_RNA) where: Base-Base interactions energy: -297.402 where: short stacking energy: -124.897 Base-Backbone interact. energy: 1.590 local terms energy: -122.507279 where: bonds (distance) C4'-P energy: -20.866 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -27.417 flat angles P-C4'-P energy: -17.670 tors. eta vs tors. theta energy: -33.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -234.574513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.574513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.574513 (E_RNA) where: Base-Base interactions energy: -127.288 where: short stacking energy: -65.732 Base-Backbone interact. energy: -1.147 local terms energy: -106.139470 where: bonds (distance) C4'-P energy: -20.930 bonds (distance) P-C4' energy: -34.173 flat angles C4'-P-C4' energy: -24.228 flat angles P-C4'-P energy: -17.207 tors. eta vs tors. theta energy: -9.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -611.071023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.071023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.071023 (E_RNA) where: Base-Base interactions energy: -435.516 where: short stacking energy: -179.366 Base-Backbone interact. energy: -0.977 local terms energy: -174.577674 where: bonds (distance) C4'-P energy: -34.418 bonds (distance) P-C4' energy: -29.624 flat angles C4'-P-C4' energy: -37.421 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -47.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -578.338295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.338295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.338295 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -178.867 Base-Backbone interact. energy: -0.155 local terms energy: -172.884337 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -36.007 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -560.799068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.799068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.799068 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.413 local terms energy: -161.787199 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -34.650 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -46.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -545.066968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.066968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.066968 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -161.193 Base-Backbone interact. energy: -0.562 local terms energy: -165.192026 where: bonds (distance) C4'-P energy: -31.167 bonds (distance) P-C4' energy: -22.207 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -48.692 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: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -541.929810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.929810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.929810 (E_RNA) where: Base-Base interactions energy: -379.926 where: short stacking energy: -166.128 Base-Backbone interact. energy: 1.118 local terms energy: -163.121913 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -45.873 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: 311 Temperature: 1.150000 Total energy: -460.178663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.178663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.178663 (E_RNA) where: Base-Base interactions energy: -322.413 where: short stacking energy: -125.868 Base-Backbone interact. energy: 1.792 local terms energy: -139.557384 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -34.858 flat angles C4'-P-C4' energy: -29.931 flat angles P-C4'-P energy: -15.563 tors. eta vs tors. theta energy: -31.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -480.238233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.238233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.238233 (E_RNA) where: Base-Base interactions energy: -354.122 where: short stacking energy: -142.789 Base-Backbone interact. energy: 0.581 local terms energy: -126.697764 where: bonds (distance) C4'-P energy: -16.249 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -13.638 tors. eta vs tors. theta energy: -36.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -446.266978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.266978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.266978 (E_RNA) where: Base-Base interactions energy: -315.048 where: short stacking energy: -133.552 Base-Backbone interact. energy: 0.183 local terms energy: -131.401238 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -21.241 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -36.268 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: 10 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -440.369214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.369214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.369214 (E_RNA) where: Base-Base interactions energy: -306.042 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.139 local terms energy: -134.188045 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -28.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -234.977863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.977863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.977863 (E_RNA) where: Base-Base interactions energy: -131.221 where: short stacking energy: -71.924 Base-Backbone interact. energy: 1.265 local terms energy: -105.021744 where: bonds (distance) C4'-P energy: -28.175 bonds (distance) P-C4' energy: -19.802 flat angles C4'-P-C4' energy: -24.321 flat angles P-C4'-P energy: -16.843 tors. eta vs tors. theta energy: -15.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -601.576349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.576349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.576349 (E_RNA) where: Base-Base interactions energy: -428.048 where: short stacking energy: -174.821 Base-Backbone interact. energy: -0.274 local terms energy: -173.254280 where: bonds (distance) C4'-P energy: -30.396 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -565.979941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.979941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.979941 (E_RNA) where: Base-Base interactions energy: -388.032 where: short stacking energy: -172.664 Base-Backbone interact. energy: -1.083 local terms energy: -176.865309 where: bonds (distance) C4'-P energy: -29.256 bonds (distance) P-C4' energy: -32.403 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -51.342 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: 5 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -570.218426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.218426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.218426 (E_RNA) where: Base-Base interactions energy: -404.864 where: short stacking energy: -180.574 Base-Backbone interact. energy: 0.440 local terms energy: -165.794997 where: bonds (distance) C4'-P energy: -31.347 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -37.611 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -48.582 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: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -550.294784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.294784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.294784 (E_RNA) where: Base-Base interactions energy: -381.671 where: short stacking energy: -169.142 Base-Backbone interact. energy: 0.726 local terms energy: -169.349417 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -43.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -534.115809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.115809 (E_RNA) where: Base-Base interactions energy: -377.395 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.495 local terms energy: -156.225529 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -37.141 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -44.688 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -462.642324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.642324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.642324 (E_RNA) where: Base-Base interactions energy: -325.486 where: short stacking energy: -136.099 Base-Backbone interact. energy: -1.427 local terms energy: -135.728839 where: bonds (distance) C4'-P energy: -24.648 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -33.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -477.288426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.288426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.288426 (E_RNA) where: Base-Base interactions energy: -332.005 where: short stacking energy: -138.773 Base-Backbone interact. energy: 0.154 local terms energy: -145.437689 where: bonds (distance) C4'-P energy: -31.268 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.201 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -38.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -500.173424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.173424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.173424 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -140.618 Base-Backbone interact. energy: -1.719 local terms energy: -144.861875 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -34.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -461.973966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.973966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.973966 (E_RNA) where: Base-Base interactions energy: -313.828 where: short stacking energy: -143.727 Base-Backbone interact. energy: 1.499 local terms energy: -149.644326 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.587 flat angles C4'-P-C4' energy: -28.366 flat angles P-C4'-P energy: -21.844 tors. eta vs tors. theta energy: -43.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -219.872236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.872236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.872236 (E_RNA) where: Base-Base interactions energy: -130.550 where: short stacking energy: -60.807 Base-Backbone interact. energy: -0.620 local terms energy: -88.701474 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -25.262 flat angles P-C4'-P energy: -18.754 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -598.167631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.167631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.167631 (E_RNA) where: Base-Base interactions energy: -425.707 where: short stacking energy: -174.712 Base-Backbone interact. energy: -0.326 local terms energy: -172.134014 where: bonds (distance) C4'-P energy: -37.862 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -46.114 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: 5 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -585.582940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.582940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.582940 (E_RNA) where: Base-Base interactions energy: -401.156 where: short stacking energy: -164.173 Base-Backbone interact. energy: -0.217 local terms energy: -184.210579 where: bonds (distance) C4'-P energy: -27.834 bonds (distance) P-C4' energy: -36.033 flat angles C4'-P-C4' energy: -39.586 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -547.557930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.557930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.557930 (E_RNA) where: Base-Base interactions energy: -381.144 where: short stacking energy: -160.214 Base-Backbone interact. energy: -0.857 local terms energy: -165.556939 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -46.168 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: 4, replica: 2 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -557.268853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.268853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.268853 (E_RNA) where: Base-Base interactions energy: -382.808 where: short stacking energy: -173.984 Base-Backbone interact. energy: -0.313 local terms energy: -174.147295 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -35.488 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -547.721210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.721210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.721210 (E_RNA) where: Base-Base interactions energy: -384.809 where: short stacking energy: -159.217 Base-Backbone interact. energy: 0.473 local terms energy: -163.385830 where: bonds (distance) C4'-P energy: -28.738 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -43.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -483.391369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.391369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.391369 (E_RNA) where: Base-Base interactions energy: -328.415 where: short stacking energy: -142.586 Base-Backbone interact. energy: -0.873 local terms energy: -154.102637 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -25.625 tors. eta vs tors. theta energy: -40.655 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: 9 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -447.844414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.844414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.844414 (E_RNA) where: Base-Base interactions energy: -304.517 where: short stacking energy: -129.272 Base-Backbone interact. energy: -0.246 local terms energy: -143.081696 where: bonds (distance) C4'-P energy: -30.733 bonds (distance) P-C4' energy: -25.376 flat angles C4'-P-C4' energy: -37.367 flat angles P-C4'-P energy: -15.087 tors. eta vs tors. theta energy: -34.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -484.668166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.668166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.668166 (E_RNA) where: Base-Base interactions energy: -353.724 where: short stacking energy: -132.805 Base-Backbone interact. energy: 1.585 local terms energy: -132.529754 where: bonds (distance) C4'-P energy: -15.672 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -411.068952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.068952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.068952 (E_RNA) where: Base-Base interactions energy: -281.532 where: short stacking energy: -104.456 Base-Backbone interact. energy: -0.613 local terms energy: -128.923933 where: bonds (distance) C4'-P energy: -31.412 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -21.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -264.314349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.314349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.314349 (E_RNA) where: Base-Base interactions energy: -169.023 where: short stacking energy: -77.778 Base-Backbone interact. energy: 5.681 local terms energy: -100.972484 where: bonds (distance) C4'-P energy: -25.269 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -5.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -591.608212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608212 (E_RNA) where: Base-Base interactions energy: -424.922 where: short stacking energy: -190.814 Base-Backbone interact. energy: -0.813 local terms energy: -165.872931 where: bonds (distance) C4'-P energy: -17.453 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -23.829 tors. eta vs tors. theta energy: -51.315 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: 5 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -584.512476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.512476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.512476 (E_RNA) where: Base-Base interactions energy: -412.535 where: short stacking energy: -182.690 Base-Backbone interact. energy: -0.512 local terms energy: -171.464976 where: bonds (distance) C4'-P energy: -28.371 bonds (distance) P-C4' energy: -29.433 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -51.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -567.754987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.754987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.754987 (E_RNA) where: Base-Base interactions energy: -408.654 where: short stacking energy: -178.163 Base-Backbone interact. energy: -0.055 local terms energy: -159.045514 where: bonds (distance) C4'-P energy: -24.602 bonds (distance) P-C4' energy: -31.487 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -550.067338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.067338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.067338 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -166.897 Base-Backbone interact. energy: -0.137 local terms energy: -165.955782 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -31.957 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -19.884 tors. eta vs tors. theta energy: -47.091 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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -542.321975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321975 (E_RNA) where: Base-Base interactions energy: -388.104 where: short stacking energy: -156.050 Base-Backbone interact. energy: -0.173 local terms energy: -154.045335 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -23.116 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -47.893 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: 1 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -475.315639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.315639 (E_RNA) where: Base-Base interactions energy: -329.773 where: short stacking energy: -147.453 Base-Backbone interact. energy: 1.581 local terms energy: -147.123924 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -32.525 flat angles C4'-P-C4' energy: -33.940 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -36.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -470.529134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.529134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.529134 (E_RNA) where: Base-Base interactions energy: -318.552 where: short stacking energy: -139.270 Base-Backbone interact. energy: -1.088 local terms energy: -150.889265 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -33.903 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -21.174 tors. eta vs tors. theta energy: -36.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -491.176118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.176118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.176118 (E_RNA) where: Base-Base interactions energy: -349.724 where: short stacking energy: -129.171 Base-Backbone interact. energy: 0.240 local terms energy: -141.692080 where: bonds (distance) C4'-P energy: -22.053 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -33.901 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -33.314 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: 4 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -334.475808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.475808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.475808 (E_RNA) where: Base-Base interactions energy: -227.571 where: short stacking energy: -103.932 Base-Backbone interact. energy: 0.514 local terms energy: -107.418887 where: bonds (distance) C4'-P energy: -21.844 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -26.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -331.045891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.045891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.045891 (E_RNA) where: Base-Base interactions energy: -214.488 where: short stacking energy: -108.736 Base-Backbone interact. energy: 1.097 local terms energy: -117.654777 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.111 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -16.254 tors. eta vs tors. theta energy: -21.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -599.176806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.176806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.176806 (E_RNA) where: Base-Base interactions energy: -422.684 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.371 local terms energy: -176.121336 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -37.367 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -50.072 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: 2, replica: 5 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -579.241025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.241025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.241025 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -180.015 Base-Backbone interact. energy: -0.580 local terms energy: -175.072696 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -36.035 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -567.621488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.621488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.621488 (E_RNA) where: Base-Base interactions energy: -405.535 where: short stacking energy: -175.225 Base-Backbone interact. energy: -0.105 local terms energy: -161.981149 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -27.857 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -19.837 tors. eta vs tors. theta energy: -45.582 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: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -541.461782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.461782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.461782 (E_RNA) where: Base-Base interactions energy: -383.155 where: short stacking energy: -154.433 Base-Backbone interact. energy: 0.059 local terms energy: -158.365639 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -36.092 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -42.194 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: 2 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -542.589319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.589319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.589319 (E_RNA) where: Base-Base interactions energy: -372.221 where: short stacking energy: -163.478 Base-Backbone interact. energy: -0.223 local terms energy: -170.144498 where: bonds (distance) C4'-P energy: -29.036 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -476.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.658754 (E_RNA) where: Base-Base interactions energy: -336.975 where: short stacking energy: -147.654 Base-Backbone interact. energy: -0.269 local terms energy: -139.415296 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -43.273 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: 9 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -471.122794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.122794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.122794 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -124.161 Base-Backbone interact. energy: -1.038 local terms energy: -145.427513 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -32.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -477.796936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.796936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.796936 (E_RNA) where: Base-Base interactions energy: -334.732 where: short stacking energy: -141.175 Base-Backbone interact. energy: -0.189 local terms energy: -142.875866 where: bonds (distance) C4'-P energy: -35.491 bonds (distance) P-C4' energy: -24.583 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -19.842 tors. eta vs tors. theta energy: -33.269 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: 4 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -324.803912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.803912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.803912 (E_RNA) where: Base-Base interactions energy: -217.967 where: short stacking energy: -99.609 Base-Backbone interact. energy: -0.082 local terms energy: -106.755070 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -15.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -278.176829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.176829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.176829 (E_RNA) where: Base-Base interactions energy: -173.781 where: short stacking energy: -88.971 Base-Backbone interact. energy: 1.777 local terms energy: -106.172495 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -24.027 flat angles P-C4'-P energy: -10.372 tors. eta vs tors. theta energy: -24.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -610.041026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.041026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.041026 (E_RNA) where: Base-Base interactions energy: -428.947 where: short stacking energy: -178.816 Base-Backbone interact. energy: -0.418 local terms energy: -180.676547 where: bonds (distance) C4'-P energy: -32.369 bonds (distance) P-C4' energy: -34.280 flat angles C4'-P-C4' energy: -37.509 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -49.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -570.152923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.152923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.152923 (E_RNA) where: Base-Base interactions energy: -399.621 where: short stacking energy: -186.432 Base-Backbone interact. energy: -2.226 local terms energy: -168.305970 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -28.737 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -558.108147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.108147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.108147 (E_RNA) where: Base-Base interactions energy: -398.229 where: short stacking energy: -166.941 Base-Backbone interact. energy: -1.704 local terms energy: -158.174438 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -26.817 flat angles C4'-P-C4' energy: -36.117 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -47.026 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: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -546.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.947271 (E_RNA) where: Base-Base interactions energy: -379.906 where: short stacking energy: -169.145 Base-Backbone interact. energy: -0.955 local terms energy: -166.087019 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -35.147 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -486.383362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.383362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.383362 (E_RNA) where: Base-Base interactions energy: -343.515 where: short stacking energy: -134.236 Base-Backbone interact. energy: -0.243 local terms energy: -142.625578 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -34.852 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: 6, replica: 2 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -542.818573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.818573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818573 (E_RNA) where: Base-Base interactions energy: -380.605 where: short stacking energy: -171.290 Base-Backbone interact. energy: -1.200 local terms energy: -161.013679 where: bonds (distance) C4'-P energy: -31.387 bonds (distance) P-C4' energy: -31.477 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -25.519 tors. eta vs tors. theta energy: -44.147 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: 6 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -523.201340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.201340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.201340 (E_RNA) where: Base-Base interactions energy: -369.511 where: short stacking energy: -145.326 Base-Backbone interact. energy: -1.369 local terms energy: -152.321459 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -40.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -456.388855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.388855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.388855 (E_RNA) where: Base-Base interactions energy: -328.102 where: short stacking energy: -136.257 Base-Backbone interact. energy: -0.385 local terms energy: -127.902363 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -300.676681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.676681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.676681 (E_RNA) where: Base-Base interactions energy: -197.358 where: short stacking energy: -79.252 Base-Backbone interact. energy: 0.613 local terms energy: -103.930826 where: bonds (distance) C4'-P energy: -31.298 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -21.314 flat angles P-C4'-P energy: -10.261 tors. eta vs tors. theta energy: -17.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -277.906527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.906527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.906527 (E_RNA) where: Base-Base interactions energy: -177.767 where: short stacking energy: -78.723 Base-Backbone interact. energy: -0.268 local terms energy: -99.871092 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -19.809 flat angles P-C4'-P energy: -7.691 tors. eta vs tors. theta energy: -15.278 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: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -599.138699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.138699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.138699 (E_RNA) where: Base-Base interactions energy: -426.915 where: short stacking energy: -180.113 Base-Backbone interact. energy: -0.788 local terms energy: -171.436448 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -52.076 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: 2, replica: 5 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -562.766135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.766135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.766135 (E_RNA) where: Base-Base interactions energy: -390.931 where: short stacking energy: -174.329 Base-Backbone interact. energy: -0.224 local terms energy: -171.611271 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -37.669 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -49.378 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: 7 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -538.098238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.098238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.098238 (E_RNA) where: Base-Base interactions energy: -381.850 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.334 local terms energy: -155.914433 where: bonds (distance) C4'-P energy: -29.570 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -44.100 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -557.104138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.104138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.104138 (E_RNA) where: Base-Base interactions energy: -382.374 where: short stacking energy: -174.235 Base-Backbone interact. energy: -0.282 local terms energy: -174.448149 where: bonds (distance) C4'-P energy: -30.215 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -38.852 flat angles P-C4'-P energy: -30.671 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -489.380677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.380677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380677 (E_RNA) where: Base-Base interactions energy: -337.615 where: short stacking energy: -135.513 Base-Backbone interact. energy: -0.805 local terms energy: -150.960267 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.660 flat angles P-C4'-P energy: -20.414 tors. eta vs tors. theta energy: -37.603 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: 2 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -550.191739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.191739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.191739 (E_RNA) where: Base-Base interactions energy: -389.529 where: short stacking energy: -168.535 Base-Backbone interact. energy: -0.051 local terms energy: -160.612384 where: bonds (distance) C4'-P energy: -31.189 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -49.020 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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -484.857442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.857442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.857442 (E_RNA) where: Base-Base interactions energy: -340.754 where: short stacking energy: -146.245 Base-Backbone interact. energy: 1.203 local terms energy: -145.306717 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -29.862 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -436.903312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.903312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.903312 (E_RNA) where: Base-Base interactions energy: -301.413 where: short stacking energy: -124.242 Base-Backbone interact. energy: 1.119 local terms energy: -136.609478 where: bonds (distance) C4'-P energy: -27.103 bonds (distance) P-C4' energy: -27.246 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -36.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -329.700647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.700647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.700647 (E_RNA) where: Base-Base interactions energy: -222.097 where: short stacking energy: -92.979 Base-Backbone interact. energy: -1.314 local terms energy: -106.290073 where: bonds (distance) C4'-P energy: -33.170 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -20.547 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -13.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -298.794777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.794777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.794777 (E_RNA) where: Base-Base interactions energy: -176.279 where: short stacking energy: -93.278 Base-Backbone interact. energy: -0.790 local terms energy: -121.725753 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.836 flat angles P-C4'-P energy: -11.796 tors. eta vs tors. theta energy: -23.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -598.346449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.346449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.346449 (E_RNA) where: Base-Base interactions energy: -434.297 where: short stacking energy: -181.241 Base-Backbone interact. energy: -1.627 local terms energy: -162.421838 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -573.878951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.878951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.878951 (E_RNA) where: Base-Base interactions energy: -394.349 where: short stacking energy: -179.596 Base-Backbone interact. energy: -0.327 local terms energy: -179.203192 where: bonds (distance) C4'-P energy: -32.481 bonds (distance) P-C4' energy: -36.558 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -21.475 tors. eta vs tors. theta energy: -50.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -567.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.610361 (E_RNA) where: Base-Base interactions energy: -388.481 where: short stacking energy: -168.803 Base-Backbone interact. energy: -1.379 local terms energy: -177.750365 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -36.631 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -51.496 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: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -538.852263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.852263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.852263 (E_RNA) where: Base-Base interactions energy: -382.921 where: short stacking energy: -166.088 Base-Backbone interact. energy: -0.244 local terms energy: -155.687405 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -47.424 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: 2 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -553.551351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.551351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.551351 (E_RNA) where: Base-Base interactions energy: -389.906 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.109 local terms energy: -163.537139 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.088 flat angles P-C4'-P energy: -23.914 tors. eta vs tors. theta energy: -50.000 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: 1 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -464.055590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.055590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.055590 (E_RNA) where: Base-Base interactions energy: -326.554 where: short stacking energy: -135.788 Base-Backbone interact. energy: -0.157 local terms energy: -137.344335 where: bonds (distance) C4'-P energy: -21.236 bonds (distance) P-C4' energy: -31.319 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -37.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -475.005370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.005370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.005370 (E_RNA) where: Base-Base interactions energy: -327.351 where: short stacking energy: -134.832 Base-Backbone interact. energy: 0.282 local terms energy: -147.935461 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -35.669 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -36.729 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: 8, replica: 6 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -489.273157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.273157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.273157 (E_RNA) where: Base-Base interactions energy: -352.722 where: short stacking energy: -142.900 Base-Backbone interact. energy: 1.026 local terms energy: -137.577323 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -33.549 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -18.277 tors. eta vs tors. theta energy: -33.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -377.708922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.708922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.708922 (E_RNA) where: Base-Base interactions energy: -240.079 where: short stacking energy: -112.416 Base-Backbone interact. energy: -2.418 local terms energy: -135.212007 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -27.727 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -27.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -277.283685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.283685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.283685 (E_RNA) where: Base-Base interactions energy: -176.307 where: short stacking energy: -81.563 Base-Backbone interact. energy: -0.744 local terms energy: -100.233246 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -19.535 flat angles C4'-P-C4' energy: -28.710 flat angles P-C4'-P energy: -14.094 tors. eta vs tors. theta energy: -12.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -595.575637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.575637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.575637 (E_RNA) where: Base-Base interactions energy: -414.952 where: short stacking energy: -171.710 Base-Backbone interact. energy: -0.273 local terms energy: -180.351117 where: bonds (distance) C4'-P energy: -30.413 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -38.717 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -50.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -567.501953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.501953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.501953 (E_RNA) where: Base-Base interactions energy: -398.223 where: short stacking energy: -170.314 Base-Backbone interact. energy: -0.432 local terms energy: -168.846783 where: bonds (distance) C4'-P energy: -31.097 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -34.801 flat angles P-C4'-P energy: -25.931 tors. eta vs tors. theta energy: -48.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -550.685829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.685829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.685829 (E_RNA) where: Base-Base interactions energy: -388.536 where: short stacking energy: -166.401 Base-Backbone interact. energy: -0.235 local terms energy: -161.915186 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -38.948 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: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -580.708085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.708085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.708085 (E_RNA) where: Base-Base interactions energy: -421.800 where: short stacking energy: -172.141 Base-Backbone interact. energy: -2.221 local terms energy: -156.686614 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -35.264 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -534.898659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.898659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.898659 (E_RNA) where: Base-Base interactions energy: -377.874 where: short stacking energy: -147.267 Base-Backbone interact. energy: -1.121 local terms energy: -155.903807 where: bonds (distance) C4'-P energy: -24.054 bonds (distance) P-C4' energy: -33.009 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.985 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -475.616611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.616611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.616611 (E_RNA) where: Base-Base interactions energy: -329.104 where: short stacking energy: -146.038 Base-Backbone interact. energy: -0.082 local terms energy: -146.430828 where: bonds (distance) C4'-P energy: -31.971 bonds (distance) P-C4' energy: -28.399 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -18.320 tors. eta vs tors. theta energy: -39.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -485.282755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.282755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.282755 (E_RNA) where: Base-Base interactions energy: -334.602 where: short stacking energy: -134.356 Base-Backbone interact. energy: -0.064 local terms energy: -150.617056 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -31.964 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -42.136 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: 6 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -480.328095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.328095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.328095 (E_RNA) where: Base-Base interactions energy: -344.126 where: short stacking energy: -138.453 Base-Backbone interact. energy: -1.243 local terms energy: -134.958947 where: bonds (distance) C4'-P energy: -33.507 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -357.839644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.839644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.839644 (E_RNA) where: Base-Base interactions energy: -234.951 where: short stacking energy: -106.018 Base-Backbone interact. energy: -1.012 local terms energy: -121.876689 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -29.097 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -18.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -325.876859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.876859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.876859 (E_RNA) where: Base-Base interactions energy: -210.064 where: short stacking energy: -91.035 Base-Backbone interact. energy: -0.524 local terms energy: -115.288044 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -22.440 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: 8 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -600.009457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.009457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.009457 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -174.677 Base-Backbone interact. energy: -1.475 local terms energy: -175.180303 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -38.870 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -582.773335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.773335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.773335 (E_RNA) where: Base-Base interactions energy: -412.003 where: short stacking energy: -172.022 Base-Backbone interact. energy: -0.082 local terms energy: -170.688464 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -43.622 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: 2 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -579.240214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.240214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.240214 (E_RNA) where: Base-Base interactions energy: -418.736 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.371 local terms energy: -160.133191 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -31.346 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -47.352 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: 4, replica: 5 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -551.416751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.416751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.416751 (E_RNA) where: Base-Base interactions energy: -390.327 where: short stacking energy: -171.408 Base-Backbone interact. energy: -0.598 local terms energy: -160.491101 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -34.095 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -534.178456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.178456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.178456 (E_RNA) where: Base-Base interactions energy: -377.486 where: short stacking energy: -159.007 Base-Backbone interact. energy: -1.110 local terms energy: -155.582222 where: bonds (distance) C4'-P energy: -24.445 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -472.581912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.581912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.581912 (E_RNA) where: Base-Base interactions energy: -339.406 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.144 local terms energy: -133.031959 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.401 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -34.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -498.241645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.241645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.241645 (E_RNA) where: Base-Base interactions energy: -359.617 where: short stacking energy: -147.544 Base-Backbone interact. energy: -2.302 local terms energy: -136.322209 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -488.054684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.054684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.054684 (E_RNA) where: Base-Base interactions energy: -346.041 where: short stacking energy: -135.931 Base-Backbone interact. energy: -1.067 local terms energy: -140.946534 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -12.360 tors. eta vs tors. theta energy: -37.553 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: 9, replica: 4 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -355.824353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.824353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.824353 (E_RNA) where: Base-Base interactions energy: -231.008 where: short stacking energy: -107.141 Base-Backbone interact. energy: -0.160 local terms energy: -124.655950 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -12.926 tors. eta vs tors. theta energy: -24.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -286.444758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.444758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.444758 (E_RNA) where: Base-Base interactions energy: -186.741 where: short stacking energy: -87.670 Base-Backbone interact. energy: -0.395 local terms energy: -99.309113 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -21.047 flat angles P-C4'-P energy: -8.627 tors. eta vs tors. theta energy: -18.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -585.067948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.067948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.067948 (E_RNA) where: Base-Base interactions energy: -421.954 where: short stacking energy: -181.013 Base-Backbone interact. energy: -0.241 local terms energy: -162.873396 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -35.727 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -52.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -587.782247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.782247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.782247 (E_RNA) where: Base-Base interactions energy: -410.601 where: short stacking energy: -182.349 Base-Backbone interact. energy: -1.025 local terms energy: -176.156397 where: bonds (distance) C4'-P energy: -30.232 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -22.084 tors. eta vs tors. theta energy: -51.727 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: 2 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -589.944428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.944428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.944428 (E_RNA) where: Base-Base interactions energy: -440.518 where: short stacking energy: -165.811 Base-Backbone interact. energy: 5.105 local terms energy: -154.532161 where: bonds (distance) C4'-P energy: -29.495 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -44.785 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: 4, replica: 5 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -545.363292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.363292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.363292 (E_RNA) where: Base-Base interactions energy: -385.538 where: short stacking energy: -174.344 Base-Backbone interact. energy: -0.009 local terms energy: -159.816554 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.470 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -45.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -521.975519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.975519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.975519 (E_RNA) where: Base-Base interactions energy: -370.857 where: short stacking energy: -144.711 Base-Backbone interact. energy: -0.943 local terms energy: -150.175371 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -31.503 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -40.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -519.805260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.805260 (E_RNA) where: Base-Base interactions energy: -365.005 where: short stacking energy: -149.690 Base-Backbone interact. energy: 1.185 local terms energy: -155.985117 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -43.651 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: 321 Temperature: 1.200000 Total energy: -454.385638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.385638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.385638 (E_RNA) where: Base-Base interactions energy: -312.565 where: short stacking energy: -134.550 Base-Backbone interact. energy: -0.777 local terms energy: -141.043878 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.592 tors. eta vs tors. theta energy: -35.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -488.940390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.940390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.940390 (E_RNA) where: Base-Base interactions energy: -346.830 where: short stacking energy: -143.741 Base-Backbone interact. energy: -1.286 local terms energy: -140.824938 where: bonds (distance) C4'-P energy: -16.003 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -26.606 tors. eta vs tors. theta energy: -37.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -365.934999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.934999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.934999 (E_RNA) where: Base-Base interactions energy: -247.279 where: short stacking energy: -112.216 Base-Backbone interact. energy: -0.481 local terms energy: -118.174733 where: bonds (distance) C4'-P energy: -24.290 bonds (distance) P-C4' energy: -19.232 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -27.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -277.694079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.694079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.694079 (E_RNA) where: Base-Base interactions energy: -172.066 where: short stacking energy: -80.845 Base-Backbone interact. energy: 0.211 local terms energy: -105.838962 where: bonds (distance) C4'-P energy: -19.264 bonds (distance) P-C4' energy: -23.481 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -17.151 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: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -588.697858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.697858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.697858 (E_RNA) where: Base-Base interactions energy: -408.023 where: short stacking energy: -183.309 Base-Backbone interact. energy: -0.213 local terms energy: -180.461404 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -33.603 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -31.080 tors. eta vs tors. theta energy: -51.866 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: 322 Temperature: 0.950000 Total energy: -580.303344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.303344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.303344 (E_RNA) where: Base-Base interactions energy: -408.078 where: short stacking energy: -174.582 Base-Backbone interact. energy: 0.049 local terms energy: -172.273750 where: bonds (distance) C4'-P energy: -36.536 bonds (distance) P-C4' energy: -31.348 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -46.083 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: 2 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -589.454904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.454904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.454904 (E_RNA) where: Base-Base interactions energy: -420.278 where: short stacking energy: -169.866 Base-Backbone interact. energy: -0.226 local terms energy: -168.950469 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -51.130 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: 4, replica: 5 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -548.020860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.020860 (E_RNA) where: Base-Base interactions energy: -378.901 where: short stacking energy: -163.833 Base-Backbone interact. energy: 0.188 local terms energy: -169.307854 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -42.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -523.180588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.180588 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -156.744 Base-Backbone interact. energy: -0.161 local terms energy: -150.396654 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -29.859 flat angles P-C4'-P energy: -16.907 tors. eta vs tors. theta energy: -43.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -521.495584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.495584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.495584 (E_RNA) where: Base-Base interactions energy: -352.279 where: short stacking energy: -154.211 Base-Backbone interact. energy: -0.365 local terms energy: -168.851794 where: bonds (distance) C4'-P energy: -32.354 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -474.359770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.359770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.359770 (E_RNA) where: Base-Base interactions energy: -329.782 where: short stacking energy: -135.002 Base-Backbone interact. energy: -1.266 local terms energy: -143.311914 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.297 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: 9 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -455.037286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.037286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.037286 (E_RNA) where: Base-Base interactions energy: -326.683 where: short stacking energy: -143.941 Base-Backbone interact. energy: -0.093 local terms energy: -128.261256 where: bonds (distance) C4'-P energy: -17.417 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -17.897 tors. eta vs tors. theta energy: -36.110 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: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -263.207633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.207633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.207633 (E_RNA) where: Base-Base interactions energy: -168.157 where: short stacking energy: -81.294 Base-Backbone interact. energy: -0.819 local terms energy: -94.231303 where: bonds (distance) C4'-P energy: -18.685 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -11.861 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: 10, replica: 4 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -330.466362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.466362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.466362 (E_RNA) where: Base-Base interactions energy: -229.462 where: short stacking energy: -93.476 Base-Backbone interact. energy: 0.187 local terms energy: -101.190536 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -14.853 tors. eta vs tors. theta energy: -15.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -601.692775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.692775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.692775 (E_RNA) where: Base-Base interactions energy: -422.079 where: short stacking energy: -180.594 Base-Backbone interact. energy: -0.573 local terms energy: -179.040510 where: bonds (distance) C4'-P energy: -33.700 bonds (distance) P-C4' energy: -33.481 flat angles C4'-P-C4' energy: -36.385 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -598.760150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.760150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.760150 (E_RNA) where: Base-Base interactions energy: -425.954 where: short stacking energy: -171.631 Base-Backbone interact. energy: -0.446 local terms energy: -172.359533 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -38.503 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -48.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -578.053685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.053685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.053685 (E_RNA) where: Base-Base interactions energy: -407.908 where: short stacking energy: -175.531 Base-Backbone interact. energy: -0.797 local terms energy: -169.349062 where: bonds (distance) C4'-P energy: -27.201 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -21.117 tors. eta vs tors. theta energy: -50.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -542.782404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.782404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.782404 (E_RNA) where: Base-Base interactions energy: -393.579 where: short stacking energy: -169.047 Base-Backbone interact. energy: -0.179 local terms energy: -149.024227 where: bonds (distance) C4'-P energy: -27.078 bonds (distance) P-C4' energy: -20.764 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -24.075 tors. eta vs tors. theta energy: -42.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -538.204432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.204432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.204432 (E_RNA) where: Base-Base interactions energy: -379.754 where: short stacking energy: -156.339 Base-Backbone interact. energy: -0.283 local terms energy: -158.167403 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -494.701513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.701513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.701513 (E_RNA) where: Base-Base interactions energy: -353.514 where: short stacking energy: -146.342 Base-Backbone interact. energy: 0.256 local terms energy: -141.444146 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -12.892 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -471.302955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.302955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.302955 (E_RNA) where: Base-Base interactions energy: -321.358 where: short stacking energy: -124.934 Base-Backbone interact. energy: -0.233 local terms energy: -149.711872 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -24.252 tors. eta vs tors. theta energy: -33.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -310.112664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.112664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.112664 (E_RNA) where: Base-Base interactions energy: -205.718 where: short stacking energy: -105.867 Base-Backbone interact. energy: -0.459 local terms energy: -103.934882 where: bonds (distance) C4'-P energy: -19.339 bonds (distance) P-C4' energy: -29.296 flat angles C4'-P-C4' energy: -16.250 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -19.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -450.537844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.537844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.537844 (E_RNA) where: Base-Base interactions energy: -314.241 where: short stacking energy: -130.949 Base-Backbone interact. energy: -0.357 local terms energy: -135.939237 where: bonds (distance) C4'-P energy: -32.996 bonds (distance) P-C4' energy: -19.775 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -14.642 tors. eta vs tors. theta energy: -36.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -309.730076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.730076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.730076 (E_RNA) where: Base-Base interactions energy: -209.636 where: short stacking energy: -86.254 Base-Backbone interact. energy: -0.148 local terms energy: -99.946167 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -18.216 flat angles P-C4'-P energy: -21.515 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: 1, replica: 3 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -603.411193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.411193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.411193 (E_RNA) where: Base-Base interactions energy: -426.450 where: short stacking energy: -182.149 Base-Backbone interact. energy: -2.132 local terms energy: -174.829368 where: bonds (distance) C4'-P energy: -31.185 bonds (distance) P-C4' energy: -33.913 flat angles C4'-P-C4' energy: -37.154 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -46.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -606.506794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.506794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.506794 (E_RNA) where: Base-Base interactions energy: -436.168 where: short stacking energy: -182.812 Base-Backbone interact. energy: -0.254 local terms energy: -170.084242 where: bonds (distance) C4'-P energy: -33.271 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -560.188314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.188314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.188314 (E_RNA) where: Base-Base interactions energy: -388.627 where: short stacking energy: -179.854 Base-Backbone interact. energy: -0.135 local terms energy: -171.425585 where: bonds (distance) C4'-P energy: -30.081 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -38.321 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -49.673 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: 8 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -554.798229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.798229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.798229 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -165.745 Base-Backbone interact. energy: 0.519 local terms energy: -157.401551 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -35.563 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -46.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -493.282741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.282741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.282741 (E_RNA) where: Base-Base interactions energy: -359.602 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.881 local terms energy: -132.799853 where: bonds (distance) C4'-P energy: -23.836 bonds (distance) P-C4' energy: -31.670 flat angles C4'-P-C4' energy: -17.856 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.465 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: 324 Temperature: 1.150000 Total energy: -515.280461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.280461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.280461 (E_RNA) where: Base-Base interactions energy: -368.782 where: short stacking energy: -153.199 Base-Backbone interact. energy: 3.642 local terms energy: -150.140663 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -20.431 flat angles C4'-P-C4' energy: -36.909 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -39.486 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: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -478.592849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.592849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.592849 (E_RNA) where: Base-Base interactions energy: -350.344 where: short stacking energy: -142.904 Base-Backbone interact. energy: -0.128 local terms energy: -128.120538 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -19.235 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -30.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -303.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.175633 (E_RNA) where: Base-Base interactions energy: -179.623 where: short stacking energy: -92.789 Base-Backbone interact. energy: -0.491 local terms energy: -123.062246 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -36.515 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -15.374 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: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -451.988984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.988984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.988984 (E_RNA) where: Base-Base interactions energy: -301.301 where: short stacking energy: -119.992 Base-Backbone interact. energy: -0.107 local terms energy: -150.581443 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -37.437 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -38.253 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: 4 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -286.397547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.397547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.397547 (E_RNA) where: Base-Base interactions energy: -170.589 where: short stacking energy: -85.373 Base-Backbone interact. energy: -1.921 local terms energy: -113.888001 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -7.151 tors. eta vs tors. theta energy: -22.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -583.801024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.801024 (E_RNA) where: Base-Base interactions energy: -417.047 where: short stacking energy: -170.654 Base-Backbone interact. energy: -0.199 local terms energy: -166.554329 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -49.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -599.674965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.674965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.674965 (E_RNA) where: Base-Base interactions energy: -433.500 where: short stacking energy: -175.013 Base-Backbone interact. energy: -0.613 local terms energy: -165.562192 where: bonds (distance) C4'-P energy: -30.139 bonds (distance) P-C4' energy: -34.204 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -566.615506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.615506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.615506 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -168.033 Base-Backbone interact. energy: -0.075 local terms energy: -166.215916 where: bonds (distance) C4'-P energy: -35.615 bonds (distance) P-C4' energy: -24.187 flat angles C4'-P-C4' energy: -34.402 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -50.073 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -529.463173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.463173 (E_RNA) where: Base-Base interactions energy: -375.723 where: short stacking energy: -161.800 Base-Backbone interact. energy: -0.596 local terms energy: -153.144125 where: bonds (distance) C4'-P energy: -22.489 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -45.264 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: 8 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -554.223535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.223535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.223535 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -176.387 Base-Backbone interact. energy: -0.662 local terms energy: -153.055856 where: bonds (distance) C4'-P energy: -17.872 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -33.109 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -509.171247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.171247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.171247 (E_RNA) where: Base-Base interactions energy: -356.787 where: short stacking energy: -155.711 Base-Backbone interact. energy: 0.097 local terms energy: -152.480995 where: bonds (distance) C4'-P energy: -29.929 bonds (distance) P-C4' energy: -31.921 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -38.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -495.147914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.147914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.147914 (E_RNA) where: Base-Base interactions energy: -348.014 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.394 local terms energy: -146.740486 where: bonds (distance) C4'-P energy: -27.675 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -34.850 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -38.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -449.531064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.531064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.531064 (E_RNA) where: Base-Base interactions energy: -306.712 where: short stacking energy: -129.072 Base-Backbone interact. energy: 1.035 local terms energy: -143.853631 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -22.716 tors. eta vs tors. theta energy: -33.506 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: 10 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -300.885430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.885430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.885430 (E_RNA) where: Base-Base interactions energy: -186.543 where: short stacking energy: -97.179 Base-Backbone interact. energy: -0.822 local terms energy: -113.519952 where: bonds (distance) C4'-P energy: -20.751 bonds (distance) P-C4' energy: -31.765 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -14.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -308.377064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.377064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.377064 (E_RNA) where: Base-Base interactions energy: -200.898 where: short stacking energy: -100.306 Base-Backbone interact. energy: -0.400 local terms energy: -107.079169 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -28.570 flat angles C4'-P-C4' energy: -25.161 flat angles P-C4'-P energy: -6.928 tors. eta vs tors. theta energy: -25.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -603.750980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.750980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.750980 (E_RNA) where: Base-Base interactions energy: -430.927 where: short stacking energy: -189.763 Base-Backbone interact. energy: -0.521 local terms energy: -172.303367 where: bonds (distance) C4'-P energy: -35.400 bonds (distance) P-C4' energy: -28.810 flat angles C4'-P-C4' energy: -37.695 flat angles P-C4'-P energy: -20.538 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -578.263611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.263611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.263611 (E_RNA) where: Base-Base interactions energy: -407.480 where: short stacking energy: -166.928 Base-Backbone interact. energy: 0.169 local terms energy: -170.952814 where: bonds (distance) C4'-P energy: -34.422 bonds (distance) P-C4' energy: -35.781 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -43.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -564.849594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.849594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.849594 (E_RNA) where: Base-Base interactions energy: -397.388 where: short stacking energy: -179.023 Base-Backbone interact. energy: -0.149 local terms energy: -167.312650 where: bonds (distance) C4'-P energy: -31.488 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -46.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -517.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.094467 (E_RNA) where: Base-Base interactions energy: -362.591 where: short stacking energy: -157.503 Base-Backbone interact. energy: -0.279 local terms energy: -154.223957 where: bonds (distance) C4'-P energy: -30.511 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -19.811 tors. eta vs tors. theta energy: -40.477 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: 5, replica: 8 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -548.322982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.322982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.322982 (E_RNA) where: Base-Base interactions energy: -388.391 where: short stacking energy: -162.106 Base-Backbone interact. energy: -1.829 local terms energy: -158.102698 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -44.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -506.553559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.553559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.553559 (E_RNA) where: Base-Base interactions energy: -367.159 where: short stacking energy: -147.033 Base-Backbone interact. energy: 0.885 local terms energy: -140.279841 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -12.032 tors. eta vs tors. theta energy: -38.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -478.815212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.815212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.815212 (E_RNA) where: Base-Base interactions energy: -336.322 where: short stacking energy: -141.507 Base-Backbone interact. energy: 0.658 local terms energy: -143.150370 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -35.974 flat angles P-C4'-P energy: -14.679 tors. eta vs tors. theta energy: -37.674 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: 8, replica: 9 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -433.948482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.948482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.948482 (E_RNA) where: Base-Base interactions energy: -302.823 where: short stacking energy: -128.705 Base-Backbone interact. energy: -0.199 local terms energy: -130.925829 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -12.705 tors. eta vs tors. theta energy: -31.684 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: 326 Temperature: 1.300000 Total energy: -334.509037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.509037 (E_RNA) where: Base-Base interactions energy: -206.760 where: short stacking energy: -105.396 Base-Backbone interact. energy: -0.321 local terms energy: -127.427905 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -19.767 tors. eta vs tors. theta energy: -26.896 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: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -294.797843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.797843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.797843 (E_RNA) where: Base-Base interactions energy: -174.779 where: short stacking energy: -90.963 Base-Backbone interact. energy: 0.038 local terms energy: -120.057505 where: bonds (distance) C4'-P energy: -28.953 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -14.957 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: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -606.631687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.631687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.631687 (E_RNA) where: Base-Base interactions energy: -432.887 where: short stacking energy: -179.681 Base-Backbone interact. energy: -0.363 local terms energy: -173.381941 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -32.067 flat angles C4'-P-C4' energy: -38.312 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.024 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: 327 Temperature: 0.950000 Total energy: -580.683274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.683274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.683274 (E_RNA) where: Base-Base interactions energy: -402.524 where: short stacking energy: -181.547 Base-Backbone interact. energy: -0.502 local terms energy: -177.657636 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -30.930 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -51.838 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: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -575.305810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.305810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.305810 (E_RNA) where: Base-Base interactions energy: -404.997 where: short stacking energy: -181.656 Base-Backbone interact. energy: -0.498 local terms energy: -169.810224 where: bonds (distance) C4'-P energy: -33.957 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -572.726110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.726110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.726110 (E_RNA) where: Base-Base interactions energy: -418.882 where: short stacking energy: -166.494 Base-Backbone interact. energy: -0.443 local terms energy: -153.401294 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -25.850 flat angles C4'-P-C4' energy: -38.030 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -43.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -528.002249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.002249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.002249 (E_RNA) where: Base-Base interactions energy: -367.746 where: short stacking energy: -156.150 Base-Backbone interact. energy: -2.029 local terms energy: -158.227383 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -45.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -513.729812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.729812 (E_RNA) where: Base-Base interactions energy: -364.157 where: short stacking energy: -152.917 Base-Backbone interact. energy: 1.083 local terms energy: -150.655466 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -35.406 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -44.499 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: 1 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -501.935865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.935865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.935865 (E_RNA) where: Base-Base interactions energy: -351.092 where: short stacking energy: -141.394 Base-Backbone interact. energy: 0.911 local terms energy: -151.755054 where: bonds (distance) C4'-P energy: -27.461 bonds (distance) P-C4' energy: -32.377 flat angles C4'-P-C4' energy: -35.132 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -40.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -438.162534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.162534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.162534 (E_RNA) where: Base-Base interactions energy: -309.349 where: short stacking energy: -130.506 Base-Backbone interact. energy: -0.382 local terms energy: -128.431720 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: -31.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -304.842178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.842178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.842178 (E_RNA) where: Base-Base interactions energy: -201.236 where: short stacking energy: -96.904 Base-Backbone interact. energy: 2.621 local terms energy: -106.227481 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -23.208 flat angles P-C4'-P energy: -14.695 tors. eta vs tors. theta energy: -18.842 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: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -267.721941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.721941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.721941 (E_RNA) where: Base-Base interactions energy: -174.972 where: short stacking energy: -87.099 Base-Backbone interact. energy: -0.567 local terms energy: -92.182460 where: bonds (distance) C4'-P energy: -12.746 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -12.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -602.637422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.637422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.637422 (E_RNA) where: Base-Base interactions energy: -436.363 where: short stacking energy: -186.164 Base-Backbone interact. energy: -0.120 local terms energy: -166.155308 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -35.640 flat angles C4'-P-C4' energy: -35.455 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -46.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -565.994171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.994171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.994171 (E_RNA) where: Base-Base interactions energy: -393.861 where: short stacking energy: -173.904 Base-Backbone interact. energy: -0.714 local terms energy: -171.418967 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -26.450 tors. eta vs tors. theta energy: -45.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -576.555852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.555852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.555852 (E_RNA) where: Base-Base interactions energy: -412.678 where: short stacking energy: -175.657 Base-Backbone interact. energy: -1.432 local terms energy: -162.446518 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -51.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -547.469367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.469367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.469367 (E_RNA) where: Base-Base interactions energy: -384.634 where: short stacking energy: -173.256 Base-Backbone interact. energy: -0.235 local terms energy: -162.600337 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -36.668 flat angles P-C4'-P energy: -25.603 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -537.847621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.847621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.847621 (E_RNA) where: Base-Base interactions energy: -372.673 where: short stacking energy: -162.012 Base-Backbone interact. energy: -1.009 local terms energy: -164.165541 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -37.897 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -506.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.130877 (E_RNA) where: Base-Base interactions energy: -359.005 where: short stacking energy: -156.688 Base-Backbone interact. energy: -0.230 local terms energy: -146.895626 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -16.078 tors. eta vs tors. theta energy: -41.710 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: 1 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -488.622340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622340 (E_RNA) where: Base-Base interactions energy: -342.539 where: short stacking energy: -147.773 Base-Backbone interact. energy: -1.650 local terms energy: -144.433473 where: bonds (distance) C4'-P energy: -31.939 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -40.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -437.923785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.923785 (E_RNA) where: Base-Base interactions energy: -301.765 where: short stacking energy: -124.531 Base-Backbone interact. energy: -0.445 local terms energy: -135.713040 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -27.626 flat angles C4'-P-C4' energy: -33.941 flat angles P-C4'-P energy: -17.796 tors. eta vs tors. theta energy: -31.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -287.716997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.716997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.716997 (E_RNA) where: Base-Base interactions energy: -185.168 where: short stacking energy: -78.603 Base-Backbone interact. energy: 0.806 local terms energy: -103.355436 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -26.674 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -8.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -227.933642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.933642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.933642 (E_RNA) where: Base-Base interactions energy: -120.829 where: short stacking energy: -60.258 Base-Backbone interact. energy: -0.298 local terms energy: -106.806605 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -24.464 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -16.931 tors. eta vs tors. theta energy: -9.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -586.515752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.515752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.515752 (E_RNA) where: Base-Base interactions energy: -427.156 where: short stacking energy: -184.795 Base-Backbone interact. energy: -0.110 local terms energy: -159.249216 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -27.344 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -42.935 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: 2, replica: 8 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -592.869603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.869603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.869603 (E_RNA) where: Base-Base interactions energy: -416.364 where: short stacking energy: -179.354 Base-Backbone interact. energy: -0.404 local terms energy: -176.101170 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -33.471 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -51.683 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: 5 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -565.359127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.359127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.359127 (E_RNA) where: Base-Base interactions energy: -393.827 where: short stacking energy: -172.477 Base-Backbone interact. energy: -0.006 local terms energy: -171.525961 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -48.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -521.224306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.224306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.224306 (E_RNA) where: Base-Base interactions energy: -380.219 where: short stacking energy: -164.645 Base-Backbone interact. energy: -1.551 local terms energy: -139.453930 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -42.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -548.279949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.279949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.279949 (E_RNA) where: Base-Base interactions energy: -394.712 where: short stacking energy: -173.129 Base-Backbone interact. energy: -0.158 local terms energy: -153.410044 where: bonds (distance) C4'-P energy: -23.318 bonds (distance) P-C4' energy: -21.112 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -28.896 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -511.526147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.526147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526147 (E_RNA) where: Base-Base interactions energy: -376.253 where: short stacking energy: -142.903 Base-Backbone interact. energy: -0.704 local terms energy: -134.568871 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -37.716 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: 7, replica: 1 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -495.011036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.011036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.011036 (E_RNA) where: Base-Base interactions energy: -346.585 where: short stacking energy: -139.935 Base-Backbone interact. energy: -0.244 local terms energy: -148.182104 where: bonds (distance) C4'-P energy: -28.642 bonds (distance) P-C4' energy: -30.236 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -34.266 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: 329 Temperature: 1.250000 Total energy: -450.722243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.722243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.722243 (E_RNA) where: Base-Base interactions energy: -320.571 where: short stacking energy: -132.420 Base-Backbone interact. energy: 0.019 local terms energy: -130.169819 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -32.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -304.075268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.075268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.075268 (E_RNA) where: Base-Base interactions energy: -183.347 where: short stacking energy: -97.583 Base-Backbone interact. energy: 0.154 local terms energy: -120.882421 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -33.839 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -13.284 tors. eta vs tors. theta energy: -17.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -263.168872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.168872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.168872 (E_RNA) where: Base-Base interactions energy: -154.421 where: short stacking energy: -75.461 Base-Backbone interact. energy: -0.503 local terms energy: -108.244919 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -27.792 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -20.705 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: 1, replica: 8 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -604.553711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.553711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.553711 (E_RNA) where: Base-Base interactions energy: -429.489 where: short stacking energy: -176.925 Base-Backbone interact. energy: -0.465 local terms energy: -174.599230 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -33.656 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -598.965738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.965738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.965738 (E_RNA) where: Base-Base interactions energy: -422.058 where: short stacking energy: -182.533 Base-Backbone interact. energy: -1.165 local terms energy: -175.743223 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -50.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -562.745381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.745381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.745381 (E_RNA) where: Base-Base interactions energy: -389.530 where: short stacking energy: -180.884 Base-Backbone interact. energy: -0.249 local terms energy: -172.966655 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -34.144 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -49.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -513.632119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.632119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.632119 (E_RNA) where: Base-Base interactions energy: -361.840 where: short stacking energy: -140.355 Base-Backbone interact. energy: -2.356 local terms energy: -149.436628 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -31.267 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -41.973 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: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -533.917420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.917420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.917420 (E_RNA) where: Base-Base interactions energy: -388.822 where: short stacking energy: -164.700 Base-Backbone interact. energy: -0.611 local terms energy: -144.484814 where: bonds (distance) C4'-P energy: -20.370 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -21.044 tors. eta vs tors. theta energy: -41.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -530.863621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.863621 (E_RNA) where: Base-Base interactions energy: -375.339 where: short stacking energy: -162.303 Base-Backbone interact. energy: -1.328 local terms energy: -154.196166 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -33.763 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -39.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -499.982388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.982388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.982388 (E_RNA) where: Base-Base interactions energy: -368.005 where: short stacking energy: -149.081 Base-Backbone interact. energy: 0.305 local terms energy: -132.282602 where: bonds (distance) C4'-P energy: -22.267 bonds (distance) P-C4' energy: -22.840 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -43.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -452.221804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.221804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.221804 (E_RNA) where: Base-Base interactions energy: -299.833 where: short stacking energy: -121.950 Base-Backbone interact. energy: -1.625 local terms energy: -150.763644 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -27.277 flat angles C4'-P-C4' energy: -32.954 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -36.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -283.862547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.862547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.862547 (E_RNA) where: Base-Base interactions energy: -174.491 where: short stacking energy: -74.038 Base-Backbone interact. energy: -1.075 local terms energy: -108.296560 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -22.422 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -8.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -315.851244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.851244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.851244 (E_RNA) where: Base-Base interactions energy: -202.932 where: short stacking energy: -89.125 Base-Backbone interact. energy: -0.040 local terms energy: -112.879992 where: bonds (distance) C4'-P energy: -12.165 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -17.352 tors. eta vs tors. theta energy: -22.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -594.056350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.056350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.056350 (E_RNA) where: Base-Base interactions energy: -425.970 where: short stacking energy: -173.562 Base-Backbone interact. energy: -0.071 local terms energy: -168.014559 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -32.738 flat angles C4'-P-C4' energy: -35.642 flat angles P-C4'-P energy: -25.072 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -595.107229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.107229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.107229 (E_RNA) where: Base-Base interactions energy: -418.911 where: short stacking energy: -171.245 Base-Backbone interact. energy: -1.065 local terms energy: -175.132121 where: bonds (distance) C4'-P energy: -35.746 bonds (distance) P-C4' energy: -34.014 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -551.973991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.973991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.973991 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -169.271 Base-Backbone interact. energy: -0.572 local terms energy: -166.888153 where: bonds (distance) C4'-P energy: -33.560 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -27.475 tors. eta vs tors. theta energy: -43.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -525.937818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.937818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.937818 (E_RNA) where: Base-Base interactions energy: -373.051 where: short stacking energy: -154.102 Base-Backbone interact. energy: -2.965 local terms energy: -149.921229 where: bonds (distance) C4'-P energy: -30.734 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -43.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -525.070017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.070017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.070017 (E_RNA) where: Base-Base interactions energy: -376.841 where: short stacking energy: -162.222 Base-Backbone interact. energy: -0.164 local terms energy: -148.065332 where: bonds (distance) C4'-P energy: -29.205 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -26.962 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -45.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -517.214292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.214292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.214292 (E_RNA) where: Base-Base interactions energy: -363.254 where: short stacking energy: -150.563 Base-Backbone interact. energy: -0.437 local terms energy: -153.523810 where: bonds (distance) C4'-P energy: -18.349 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -46.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -509.934693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.934693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.934693 (E_RNA) where: Base-Base interactions energy: -367.791 where: short stacking energy: -158.077 Base-Backbone interact. energy: -0.597 local terms energy: -141.547303 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -25.257 flat angles C4'-P-C4' energy: -23.702 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -41.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -464.537980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.537980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.537980 (E_RNA) where: Base-Base interactions energy: -323.589 where: short stacking energy: -138.338 Base-Backbone interact. energy: 0.367 local terms energy: -141.315914 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -35.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -260.507516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.507516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.507516 (E_RNA) where: Base-Base interactions energy: -166.326 where: short stacking energy: -76.584 Base-Backbone interact. energy: -1.532 local terms energy: -92.649129 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -23.042 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -17.902 tors. eta vs tors. theta energy: -1.121 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: 4 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -309.937697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.937697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.937697 (E_RNA) where: Base-Base interactions energy: -205.791 where: short stacking energy: -88.746 Base-Backbone interact. energy: -0.884 local terms energy: -103.262498 where: bonds (distance) C4'-P energy: -24.532 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -13.101 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -15.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -607.950135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.950135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.950135 (E_RNA) where: Base-Base interactions energy: -428.992 where: short stacking energy: -181.646 Base-Backbone interact. energy: -2.016 local terms energy: -176.942426 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -50.181 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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -591.620950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.620950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.620950 (E_RNA) where: Base-Base interactions energy: -424.917 where: short stacking energy: -181.981 Base-Backbone interact. energy: -0.201 local terms energy: -166.502936 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.857 flat angles P-C4'-P energy: -21.953 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -559.679024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.679024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.679024 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -174.252 Base-Backbone interact. energy: -0.279 local terms energy: -161.022421 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -43.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -526.020618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.020618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.020618 (E_RNA) where: Base-Base interactions energy: -369.334 where: short stacking energy: -141.448 Base-Backbone interact. energy: -0.142 local terms energy: -156.544236 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -30.530 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -42.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -516.185171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185171 (E_RNA) where: Base-Base interactions energy: -366.631 where: short stacking energy: -142.235 Base-Backbone interact. energy: -0.162 local terms energy: -149.391991 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -30.642 flat angles C4'-P-C4' energy: -36.528 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -41.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -505.452195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.452195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452195 (E_RNA) where: Base-Base interactions energy: -349.008 where: short stacking energy: -134.810 Base-Backbone interact. energy: -0.059 local terms energy: -156.385647 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -24.184 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -41.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -533.938491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.938491 (E_RNA) where: Base-Base interactions energy: -373.356 where: short stacking energy: -168.420 Base-Backbone interact. energy: -0.856 local terms energy: -159.726559 where: bonds (distance) C4'-P energy: -28.633 bonds (distance) P-C4' energy: -27.718 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -45.493 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: 9 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -447.783701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.783701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.783701 (E_RNA) where: Base-Base interactions energy: -310.796 where: short stacking energy: -132.685 Base-Backbone interact. energy: -0.277 local terms energy: -136.710021 where: bonds (distance) C4'-P energy: -33.218 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -13.837 tors. eta vs tors. theta energy: -30.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -322.314214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.314214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.314214 (E_RNA) where: Base-Base interactions energy: -201.599 where: short stacking energy: -88.597 Base-Backbone interact. energy: 0.619 local terms energy: -121.334141 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -29.424 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -17.859 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: 10 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -272.436444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.436444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.436444 (E_RNA) where: Base-Base interactions energy: -182.064 where: short stacking energy: -74.947 Base-Backbone interact. energy: -0.444 local terms energy: -89.928471 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -23.162 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -11.886 tors. eta vs tors. theta energy: -10.430 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: 1, replica: 8 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -602.984989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.984989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.984989 (E_RNA) where: Base-Base interactions energy: -428.548 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.539 local terms energy: -173.897637 where: bonds (distance) C4'-P energy: -31.548 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -48.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -573.463788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.463788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.463788 (E_RNA) where: Base-Base interactions energy: -400.208 where: short stacking energy: -165.919 Base-Backbone interact. energy: -0.640 local terms energy: -172.616202 where: bonds (distance) C4'-P energy: -34.441 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -47.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -577.059426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.059426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.059426 (E_RNA) where: Base-Base interactions energy: -412.435 where: short stacking energy: -184.192 Base-Backbone interact. energy: -0.719 local terms energy: -163.905726 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -26.820 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -23.820 tors. eta vs tors. theta energy: -51.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -537.863788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.863788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.863788 (E_RNA) where: Base-Base interactions energy: -371.796 where: short stacking energy: -155.744 Base-Backbone interact. energy: 1.314 local terms energy: -167.381449 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -36.419 flat angles P-C4'-P energy: -23.155 tors. eta vs tors. theta energy: -44.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -516.923088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.923088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.923088 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -147.629 Base-Backbone interact. energy: 0.502 local terms energy: -150.994938 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -33.447 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -540.345721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.345721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.345721 (E_RNA) where: Base-Base interactions energy: -376.953 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.254 local terms energy: -163.139222 where: bonds (distance) C4'-P energy: -33.906 bonds (distance) P-C4' energy: -29.940 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -495.227213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.227213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.227213 (E_RNA) where: Base-Base interactions energy: -356.750 where: short stacking energy: -143.993 Base-Backbone interact. energy: -0.673 local terms energy: -137.804594 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -436.058381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.058381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.058381 (E_RNA) where: Base-Base interactions energy: -301.569 where: short stacking energy: -121.288 Base-Backbone interact. energy: -0.136 local terms energy: -134.353342 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -299.414625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.414625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.414625 (E_RNA) where: Base-Base interactions energy: -169.169 where: short stacking energy: -87.182 Base-Backbone interact. energy: -0.387 local terms energy: -129.858001 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -34.534 flat angles C4'-P-C4' energy: -26.650 flat angles P-C4'-P energy: -26.352 tors. eta vs tors. theta energy: -18.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -287.949971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.949971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.949971 (E_RNA) where: Base-Base interactions energy: -183.952 where: short stacking energy: -91.087 Base-Backbone interact. energy: -0.239 local terms energy: -103.759070 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -13.984 tors. eta vs tors. theta energy: -12.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -582.902327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.902327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.902327 (E_RNA) where: Base-Base interactions energy: -413.331 where: short stacking energy: -174.493 Base-Backbone interact. energy: -0.861 local terms energy: -168.710297 where: bonds (distance) C4'-P energy: -28.613 bonds (distance) P-C4' energy: -34.091 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -602.299136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.299136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.299136 (E_RNA) where: Base-Base interactions energy: -428.881 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.816 local terms energy: -172.601665 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -32.451 flat angles C4'-P-C4' energy: -35.178 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -53.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -575.594141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.594141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.594141 (E_RNA) where: Base-Base interactions energy: -418.387 where: short stacking energy: -178.912 Base-Backbone interact. energy: 0.135 local terms energy: -157.342197 where: bonds (distance) C4'-P energy: -29.014 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -512.870330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.870330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.870330 (E_RNA) where: Base-Base interactions energy: -369.174 where: short stacking energy: -142.852 Base-Backbone interact. energy: -0.400 local terms energy: -143.296479 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -32.429 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -30.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -547.616996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.616996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.616996 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -172.006 Base-Backbone interact. energy: -0.040 local terms energy: -161.997916 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -22.038 tors. eta vs tors. theta energy: -50.372 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: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -491.647774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.647774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.647774 (E_RNA) where: Base-Base interactions energy: -336.421 where: short stacking energy: -131.915 Base-Backbone interact. energy: -1.964 local terms energy: -153.262664 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -513.217884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.217884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.217884 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.236 local terms energy: -135.661043 where: bonds (distance) C4'-P energy: -23.986 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -39.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -432.330510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.330510 (E_RNA) where: Base-Base interactions energy: -292.345 where: short stacking energy: -111.689 Base-Backbone interact. energy: -0.697 local terms energy: -139.288878 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -25.945 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -33.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -301.120600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.120600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.120600 (E_RNA) where: Base-Base interactions energy: -178.759 where: short stacking energy: -91.572 Base-Backbone interact. energy: -0.140 local terms energy: -122.221794 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -18.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -284.912169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.912169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.912169 (E_RNA) where: Base-Base interactions energy: -179.957 where: short stacking energy: -88.742 Base-Backbone interact. energy: 0.278 local terms energy: -105.233074 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -20.718 flat angles P-C4'-P energy: -13.104 tors. eta vs tors. theta energy: -16.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -585.785648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.785648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.785648 (E_RNA) where: Base-Base interactions energy: -403.625 where: short stacking energy: -171.514 Base-Backbone interact. energy: -1.338 local terms energy: -180.822370 where: bonds (distance) C4'-P energy: -34.440 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -37.212 flat angles P-C4'-P energy: -29.019 tors. eta vs tors. theta energy: -46.482 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: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -583.741640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.741640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.741640 (E_RNA) where: Base-Base interactions energy: -418.486 where: short stacking energy: -172.681 Base-Backbone interact. energy: -0.068 local terms energy: -165.187054 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -29.105 flat angles C4'-P-C4' energy: -36.000 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -561.231926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.231926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.231926 (E_RNA) where: Base-Base interactions energy: -409.042 where: short stacking energy: -165.212 Base-Backbone interact. energy: 0.871 local terms energy: -153.060677 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.988 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -45.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -530.700215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.700215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.700215 (E_RNA) where: Base-Base interactions energy: -381.289 where: short stacking energy: -164.390 Base-Backbone interact. energy: -0.520 local terms energy: -148.890917 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -39.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -545.073547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.073547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.073547 (E_RNA) where: Base-Base interactions energy: -381.157 where: short stacking energy: -167.143 Base-Backbone interact. energy: -0.001 local terms energy: -163.914870 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -49.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -517.854075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.854075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.854075 (E_RNA) where: Base-Base interactions energy: -364.911 where: short stacking energy: -150.780 Base-Backbone interact. energy: -0.623 local terms energy: -152.319571 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -43.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -454.904671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.904671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.904671 (E_RNA) where: Base-Base interactions energy: -325.493 where: short stacking energy: -142.695 Base-Backbone interact. energy: 0.087 local terms energy: -129.498436 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -23.841 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -33.948 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: 335 Temperature: 1.250000 Total energy: -444.821170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.821170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.821170 (E_RNA) where: Base-Base interactions energy: -308.391 where: short stacking energy: -133.816 Base-Backbone interact. energy: -0.048 local terms energy: -136.381509 where: bonds (distance) C4'-P energy: -26.577 bonds (distance) P-C4' energy: -25.497 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -321.068667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.068667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.068667 (E_RNA) where: Base-Base interactions energy: -200.125 where: short stacking energy: -95.799 Base-Backbone interact. energy: -0.908 local terms energy: -120.035675 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -20.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -230.397897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.397897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.397897 (E_RNA) where: Base-Base interactions energy: -117.545 where: short stacking energy: -58.213 Base-Backbone interact. energy: -0.586 local terms energy: -112.267485 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -20.869 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -7.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -591.355534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.355534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.355534 (E_RNA) where: Base-Base interactions energy: -419.820 where: short stacking energy: -172.320 Base-Backbone interact. energy: 0.131 local terms energy: -171.665640 where: bonds (distance) C4'-P energy: -31.134 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -50.068 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: 5 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -572.195023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.195023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.195023 (E_RNA) where: Base-Base interactions energy: -411.009 where: short stacking energy: -179.730 Base-Backbone interact. energy: -0.608 local terms energy: -160.578431 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -48.880 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: 336 Temperature: 1.000000 Total energy: -536.995385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.995385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.995385 (E_RNA) where: Base-Base interactions energy: -380.815 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.106 local terms energy: -156.074634 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -39.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -542.559320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.559320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.559320 (E_RNA) where: Base-Base interactions energy: -387.608 where: short stacking energy: -166.071 Base-Backbone interact. energy: -0.128 local terms energy: -154.823494 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -28.073 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -534.339323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.339323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.339323 (E_RNA) where: Base-Base interactions energy: -375.120 where: short stacking energy: -167.808 Base-Backbone interact. energy: -0.390 local terms energy: -158.829437 where: bonds (distance) C4'-P energy: -33.112 bonds (distance) P-C4' energy: -30.251 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -17.883 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -520.032873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.032873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.032873 (E_RNA) where: Base-Base interactions energy: -358.134 where: short stacking energy: -150.296 Base-Backbone interact. energy: -0.423 local terms energy: -161.475466 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -41.868 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -479.545692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.545692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.545692 (E_RNA) where: Base-Base interactions energy: -346.384 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.191 local terms energy: -132.970570 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -28.343 flat angles P-C4'-P energy: -15.149 tors. eta vs tors. theta energy: -35.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -451.885721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.885721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.885721 (E_RNA) where: Base-Base interactions energy: -311.199 where: short stacking energy: -130.030 Base-Backbone interact. energy: -0.478 local terms energy: -140.208732 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -36.263 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -37.419 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: 4 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -328.985155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.985155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.985155 (E_RNA) where: Base-Base interactions energy: -208.463 where: short stacking energy: -84.575 Base-Backbone interact. energy: -0.329 local terms energy: -120.193401 where: bonds (distance) C4'-P energy: -23.100 bonds (distance) P-C4' energy: -33.110 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -23.252 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: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -290.274995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.274995 (E_RNA) where: Base-Base interactions energy: -179.966 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.899 local terms energy: -109.410730 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -25.544 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -16.346 tors. eta vs tors. theta energy: -14.487 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: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -589.187312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.187312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.187312 (E_RNA) where: Base-Base interactions energy: -413.872 where: short stacking energy: -176.264 Base-Backbone interact. energy: -1.264 local terms energy: -174.051826 where: bonds (distance) C4'-P energy: -33.228 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -30.422 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -584.304696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.304696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.304696 (E_RNA) where: Base-Base interactions energy: -413.193 where: short stacking energy: -166.754 Base-Backbone interact. energy: -0.489 local terms energy: -170.622787 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -33.622 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -45.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -542.874309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.874309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.874309 (E_RNA) where: Base-Base interactions energy: -384.057 where: short stacking energy: -166.849 Base-Backbone interact. energy: -0.360 local terms energy: -158.457748 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -32.836 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.982 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -562.954225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.954225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.954225 (E_RNA) where: Base-Base interactions energy: -384.289 where: short stacking energy: -167.477 Base-Backbone interact. energy: -1.440 local terms energy: -177.225521 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -33.081 flat angles C4'-P-C4' energy: -32.847 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -49.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -525.719438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719438 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -166.330 Base-Backbone interact. energy: -0.345 local terms energy: -146.520851 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -20.657 flat angles C4'-P-C4' energy: -26.985 flat angles P-C4'-P energy: -25.642 tors. eta vs tors. theta energy: -42.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -490.439121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.439121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.439121 (E_RNA) where: Base-Base interactions energy: -347.673 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.524 local terms energy: -142.241984 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -30.850 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -17.564 tors. eta vs tors. theta energy: -34.010 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: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -448.675463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.675463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.675463 (E_RNA) where: Base-Base interactions energy: -328.284 where: short stacking energy: -135.815 Base-Backbone interact. energy: -0.232 local terms energy: -120.159239 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -12.607 tors. eta vs tors. theta energy: -30.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -463.321109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.321109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.321109 (E_RNA) where: Base-Base interactions energy: -326.688 where: short stacking energy: -137.595 Base-Backbone interact. energy: -0.812 local terms energy: -135.821070 where: bonds (distance) C4'-P energy: -20.039 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -23.476 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -42.554 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: 4 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -328.227670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.227670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.227670 (E_RNA) where: Base-Base interactions energy: -215.027 where: short stacking energy: -108.090 Base-Backbone interact. energy: -0.594 local terms energy: -112.606215 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -21.851 flat angles P-C4'-P energy: -13.664 tors. eta vs tors. theta energy: -25.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -305.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.947634 (E_RNA) where: Base-Base interactions energy: -192.734 where: short stacking energy: -93.428 Base-Backbone interact. energy: -0.646 local terms energy: -112.567301 where: bonds (distance) C4'-P energy: -25.531 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -20.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -596.601683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.601683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.601683 (E_RNA) where: Base-Base interactions energy: -423.997 where: short stacking energy: -177.878 Base-Backbone interact. energy: 0.522 local terms energy: -173.126588 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -35.314 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -586.917221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.917221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.917221 (E_RNA) where: Base-Base interactions energy: -416.711 where: short stacking energy: -164.872 Base-Backbone interact. energy: -0.183 local terms energy: -170.023860 where: bonds (distance) C4'-P energy: -31.240 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -48.106 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: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -568.678608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.678608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.678608 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -175.097 Base-Backbone interact. energy: -0.336 local terms energy: -157.954578 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -32.977 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -46.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -521.376658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.376658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.376658 (E_RNA) where: Base-Base interactions energy: -371.192 where: short stacking energy: -151.149 Base-Backbone interact. energy: 3.866 local terms energy: -154.050823 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -544.071567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.071567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.071567 (E_RNA) where: Base-Base interactions energy: -380.619 where: short stacking energy: -163.692 Base-Backbone interact. energy: 0.684 local terms energy: -164.136243 where: bonds (distance) C4'-P energy: -27.181 bonds (distance) P-C4' energy: -32.179 flat angles C4'-P-C4' energy: -36.412 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -45.960 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -507.112324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.112324 (E_RNA) where: Base-Base interactions energy: -358.146 where: short stacking energy: -161.057 Base-Backbone interact. energy: -0.908 local terms energy: -148.058591 where: bonds (distance) C4'-P energy: -30.968 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -13.277 tors. eta vs tors. theta energy: -42.239 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: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -451.749142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.749142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.749142 (E_RNA) where: Base-Base interactions energy: -311.153 where: short stacking energy: -128.172 Base-Backbone interact. energy: -1.848 local terms energy: -138.748061 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -28.416 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -33.473 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: 9 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -462.557406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.557406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.557406 (E_RNA) where: Base-Base interactions energy: -323.434 where: short stacking energy: -136.902 Base-Backbone interact. energy: -0.116 local terms energy: -139.007029 where: bonds (distance) C4'-P energy: -20.758 bonds (distance) P-C4' energy: -32.688 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -329.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.953215 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -96.296 Base-Backbone interact. energy: 1.849 local terms energy: -128.626881 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -24.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -301.218954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.218954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.218954 (E_RNA) where: Base-Base interactions energy: -190.614 where: short stacking energy: -84.381 Base-Backbone interact. energy: 0.607 local terms energy: -111.212339 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -10.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -591.931195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.931195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.931195 (E_RNA) where: Base-Base interactions energy: -427.193 where: short stacking energy: -175.308 Base-Backbone interact. energy: -1.835 local terms energy: -162.902687 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -25.939 tors. eta vs tors. theta energy: -46.504 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: 2, replica: 5 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -591.759073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.759073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.759073 (E_RNA) where: Base-Base interactions energy: -429.827 where: short stacking energy: -169.906 Base-Backbone interact. energy: -0.706 local terms energy: -161.225805 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -46.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -552.030172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.030172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.030172 (E_RNA) where: Base-Base interactions energy: -381.897 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.154 local terms energy: -169.979056 where: bonds (distance) C4'-P energy: -33.945 bonds (distance) P-C4' energy: -33.320 flat angles C4'-P-C4' energy: -34.833 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -44.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -539.225598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.225598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.225598 (E_RNA) where: Base-Base interactions energy: -374.926 where: short stacking energy: -160.205 Base-Backbone interact. energy: -0.393 local terms energy: -163.906679 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -46.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -498.442013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.442013 (E_RNA) where: Base-Base interactions energy: -348.127 where: short stacking energy: -147.868 Base-Backbone interact. energy: -0.426 local terms energy: -149.888976 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -29.302 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -507.452568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.452568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.452568 (E_RNA) where: Base-Base interactions energy: -366.484 where: short stacking energy: -144.935 Base-Backbone interact. energy: -0.534 local terms energy: -140.434439 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -25.477 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -20.531 tors. eta vs tors. theta energy: -37.477 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: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -466.680790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.680790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.680790 (E_RNA) where: Base-Base interactions energy: -327.124 where: short stacking energy: -136.042 Base-Backbone interact. energy: -1.453 local terms energy: -138.103178 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -27.359 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -36.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -451.574208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.574208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.574208 (E_RNA) where: Base-Base interactions energy: -318.710 where: short stacking energy: -128.767 Base-Backbone interact. energy: -0.328 local terms energy: -132.536554 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -300.537832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.537832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.537832 (E_RNA) where: Base-Base interactions energy: -190.452 where: short stacking energy: -99.682 Base-Backbone interact. energy: -2.464 local terms energy: -107.622532 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -26.363 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -20.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -291.414293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.414293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.414293 (E_RNA) where: Base-Base interactions energy: -178.753 where: short stacking energy: -90.921 Base-Backbone interact. energy: -0.134 local terms energy: -112.527559 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -31.258 flat angles C4'-P-C4' energy: -23.123 flat angles P-C4'-P energy: -14.236 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: 1, replica: 5 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -608.465140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.465140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.465140 (E_RNA) where: Base-Base interactions energy: -434.478 where: short stacking energy: -177.410 Base-Backbone interact. energy: -1.752 local terms energy: -172.234741 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -33.380 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -47.443 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: 340 Temperature: 0.950000 Total energy: -571.998484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.998484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.998484 (E_RNA) where: Base-Base interactions energy: -407.208 where: short stacking energy: -175.609 Base-Backbone interact. energy: -0.357 local terms energy: -164.433358 where: bonds (distance) C4'-P energy: -30.021 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -44.423 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: 340 Temperature: 1.000000 Total energy: -560.128871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.128871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.128871 (E_RNA) where: Base-Base interactions energy: -394.383 where: short stacking energy: -165.540 Base-Backbone interact. energy: 0.342 local terms energy: -166.088232 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -49.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -537.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.474158 (E_RNA) where: Base-Base interactions energy: -377.559 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.137 local terms energy: -159.777860 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -43.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -523.357483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.357483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.357483 (E_RNA) where: Base-Base interactions energy: -368.780 where: short stacking energy: -152.547 Base-Backbone interact. energy: -1.041 local terms energy: -153.536327 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -35.540 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -36.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -502.921121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.921121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.921121 (E_RNA) where: Base-Base interactions energy: -344.272 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.323 local terms energy: -158.326626 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -504.394325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.394325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.394325 (E_RNA) where: Base-Base interactions energy: -357.613 where: short stacking energy: -137.073 Base-Backbone interact. energy: 0.935 local terms energy: -147.715614 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -35.698 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -38.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -450.359387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.359387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.359387 (E_RNA) where: Base-Base interactions energy: -323.264 where: short stacking energy: -134.092 Base-Backbone interact. energy: -0.236 local terms energy: -126.860184 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -13.460 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -321.603666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.603666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.603666 (E_RNA) where: Base-Base interactions energy: -212.560 where: short stacking energy: -94.615 Base-Backbone interact. energy: 0.350 local terms energy: -109.393319 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -16.028 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: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -292.523361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.523361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.523361 (E_RNA) where: Base-Base interactions energy: -189.503 where: short stacking energy: -95.128 Base-Backbone interact. energy: -1.040 local terms energy: -101.980684 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -18.504 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -19.329 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: 341 Temperature: 0.900000 Total energy: -603.482682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.482682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.482682 (E_RNA) where: Base-Base interactions energy: -428.633 where: short stacking energy: -175.934 Base-Backbone interact. energy: -0.487 local terms energy: -174.363149 where: bonds (distance) C4'-P energy: -31.760 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -37.499 flat angles P-C4'-P energy: -25.833 tors. eta vs tors. theta energy: -49.507 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: 341 Temperature: 0.950000 Total energy: -578.043317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.043317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.043317 (E_RNA) where: Base-Base interactions energy: -407.906 where: short stacking energy: -174.099 Base-Backbone interact. energy: -1.614 local terms energy: -168.523514 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -558.016990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.016990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.016990 (E_RNA) where: Base-Base interactions energy: -384.557 where: short stacking energy: -176.420 Base-Backbone interact. energy: -0.082 local terms energy: -173.378034 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -48.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -539.320072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.320072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.320072 (E_RNA) where: Base-Base interactions energy: -382.925 where: short stacking energy: -171.190 Base-Backbone interact. energy: -0.183 local terms energy: -156.212415 where: bonds (distance) C4'-P energy: -28.762 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.954 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -42.576 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: 5, replica: 6 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -515.664249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.664249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.664249 (E_RNA) where: Base-Base interactions energy: -365.277 where: short stacking energy: -151.383 Base-Backbone interact. energy: -0.667 local terms energy: -149.720265 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -507.393320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.393320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.393320 (E_RNA) where: Base-Base interactions energy: -355.266 where: short stacking energy: -141.919 Base-Backbone interact. energy: -0.548 local terms energy: -151.579033 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -36.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -459.239514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.239514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.239514 (E_RNA) where: Base-Base interactions energy: -323.710 where: short stacking energy: -141.192 Base-Backbone interact. energy: -0.252 local terms energy: -135.277520 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -472.194447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.194447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.194447 (E_RNA) where: Base-Base interactions energy: -323.941 where: short stacking energy: -135.996 Base-Backbone interact. energy: 0.486 local terms energy: -148.739319 where: bonds (distance) C4'-P energy: -35.920 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -38.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -333.562204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.562204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.562204 (E_RNA) where: Base-Base interactions energy: -219.155 where: short stacking energy: -104.882 Base-Backbone interact. energy: 0.244 local terms energy: -114.651203 where: bonds (distance) C4'-P energy: -29.083 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -29.019 flat angles P-C4'-P energy: -13.830 tors. eta vs tors. theta energy: -19.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -268.159703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.159703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.159703 (E_RNA) where: Base-Base interactions energy: -160.551 where: short stacking energy: -77.612 Base-Backbone interact. energy: -0.554 local terms energy: -107.054727 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -3.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -612.806945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.806945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.806945 (E_RNA) where: Base-Base interactions energy: -434.210 where: short stacking energy: -184.147 Base-Backbone interact. energy: -0.331 local terms energy: -178.266034 where: bonds (distance) C4'-P energy: -33.031 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.595 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -586.035386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.035386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.035386 (E_RNA) where: Base-Base interactions energy: -410.983 where: short stacking energy: -177.053 Base-Backbone interact. energy: 0.564 local terms energy: -175.616620 where: bonds (distance) C4'-P energy: -32.417 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -37.444 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -49.651 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: 2 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -556.791580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.791580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.791580 (E_RNA) where: Base-Base interactions energy: -389.028 where: short stacking energy: -175.980 Base-Backbone interact. energy: -0.085 local terms energy: -167.679059 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -35.996 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -46.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -543.541683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.541683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.541683 (E_RNA) where: Base-Base interactions energy: -388.894 where: short stacking energy: -166.382 Base-Backbone interact. energy: -0.220 local terms energy: -154.428144 where: bonds (distance) C4'-P energy: -26.903 bonds (distance) P-C4' energy: -30.822 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -43.730 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: 6 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -520.512050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.512050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.512050 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -160.304 Base-Backbone interact. energy: -0.718 local terms energy: -147.553980 where: bonds (distance) C4'-P energy: -30.004 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -19.435 tors. eta vs tors. theta energy: -36.065 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: 7 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -505.600234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.600234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600234 (E_RNA) where: Base-Base interactions energy: -363.802 where: short stacking energy: -145.350 Base-Backbone interact. energy: -0.526 local terms energy: -141.272085 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -20.418 tors. eta vs tors. theta energy: -37.631 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: 9 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -464.952285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.952285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.952285 (E_RNA) where: Base-Base interactions energy: -331.612 where: short stacking energy: -137.596 Base-Backbone interact. energy: -0.618 local terms energy: -132.722108 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -34.945 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -30.405 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: 1 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -451.458611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.458611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.458611 (E_RNA) where: Base-Base interactions energy: -318.814 where: short stacking energy: -124.317 Base-Backbone interact. energy: -1.066 local terms energy: -131.578686 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -12.079 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -336.303412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.303412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.303412 (E_RNA) where: Base-Base interactions energy: -231.187 where: short stacking energy: -109.641 Base-Backbone interact. energy: 1.250 local terms energy: -106.366339 where: bonds (distance) C4'-P energy: -21.692 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -27.302 flat angles P-C4'-P energy: -13.522 tors. eta vs tors. theta energy: -17.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -237.817076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.817076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.817076 (E_RNA) where: Base-Base interactions energy: -140.194 where: short stacking energy: -71.623 Base-Backbone interact. energy: 3.304 local terms energy: -100.926157 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -17.152 flat angles P-C4'-P energy: -21.375 tors. eta vs tors. theta energy: -10.638 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: 1, replica: 5 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -615.291745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.291745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.291745 (E_RNA) where: Base-Base interactions energy: -439.623 where: short stacking energy: -187.794 Base-Backbone interact. energy: -0.355 local terms energy: -175.313624 where: bonds (distance) C4'-P energy: -31.835 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -36.993 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -51.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -597.399449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.399449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.399449 (E_RNA) where: Base-Base interactions energy: -417.627 where: short stacking energy: -174.034 Base-Backbone interact. energy: -0.640 local terms energy: -179.133042 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -35.205 flat angles C4'-P-C4' energy: -37.510 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -566.348386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.348386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.348386 (E_RNA) where: Base-Base interactions energy: -390.603 where: short stacking energy: -172.019 Base-Backbone interact. energy: -0.260 local terms energy: -175.484663 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -30.810 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -45.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -514.121891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.121891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.121891 (E_RNA) where: Base-Base interactions energy: -362.362 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.671 local terms energy: -151.089319 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -531.686226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.686226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.686226 (E_RNA) where: Base-Base interactions energy: -384.506 where: short stacking energy: -164.418 Base-Backbone interact. energy: -0.417 local terms energy: -146.762585 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.529 tors. eta vs tors. theta energy: -44.965 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: 6, replica: 7 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -507.606792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.606792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.606792 (E_RNA) where: Base-Base interactions energy: -358.471 where: short stacking energy: -149.395 Base-Backbone interact. energy: -0.507 local terms energy: -148.628460 where: bonds (distance) C4'-P energy: -30.866 bonds (distance) P-C4' energy: -29.084 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -456.927981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.927981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.927981 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -135.978 Base-Backbone interact. energy: 1.011 local terms energy: -135.556341 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -471.528382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.528382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.528382 (E_RNA) where: Base-Base interactions energy: -323.445 where: short stacking energy: -135.773 Base-Backbone interact. energy: -0.153 local terms energy: -147.931022 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -31.511 flat angles P-C4'-P energy: -16.266 tors. eta vs tors. theta energy: -40.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -295.892968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.892968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.892968 (E_RNA) where: Base-Base interactions energy: -181.105 where: short stacking energy: -95.415 Base-Backbone interact. energy: -0.197 local terms energy: -114.591264 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -18.670 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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -232.271517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.271517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.271517 (E_RNA) where: Base-Base interactions energy: -136.459 where: short stacking energy: -72.093 Base-Backbone interact. energy: 0.823 local terms energy: -96.636171 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -22.747 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -11.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -612.472644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.472644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.472644 (E_RNA) where: Base-Base interactions energy: -433.637 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.325 local terms energy: -178.510557 where: bonds (distance) C4'-P energy: -29.621 bonds (distance) P-C4' energy: -32.766 flat angles C4'-P-C4' energy: -37.479 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -589.771530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.771530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.771530 (E_RNA) where: Base-Base interactions energy: -413.240 where: short stacking energy: -177.366 Base-Backbone interact. energy: -0.919 local terms energy: -175.612095 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -31.923 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -560.722892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.722892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.722892 (E_RNA) where: Base-Base interactions energy: -392.513 where: short stacking energy: -182.719 Base-Backbone interact. energy: -1.231 local terms energy: -166.978640 where: bonds (distance) C4'-P energy: -27.584 bonds (distance) P-C4' energy: -27.262 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -522.139300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.139300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139300 (E_RNA) where: Base-Base interactions energy: -357.686 where: short stacking energy: -140.965 Base-Backbone interact. energy: -3.274 local terms energy: -161.178717 where: bonds (distance) C4'-P energy: -25.335 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -533.214652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.214652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.214652 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -150.223 Base-Backbone interact. energy: -0.418 local terms energy: -152.937604 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -40.601 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: 6, replica: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -529.911887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.911887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.911887 (E_RNA) where: Base-Base interactions energy: -384.947 where: short stacking energy: -155.044 Base-Backbone interact. energy: 0.739 local terms energy: -145.703492 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -466.845791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.845791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.845791 (E_RNA) where: Base-Base interactions energy: -325.455 where: short stacking energy: -147.376 Base-Backbone interact. energy: 0.458 local terms energy: -141.848704 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -39.941 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: 9 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -442.522931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.522931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.522931 (E_RNA) where: Base-Base interactions energy: -306.281 where: short stacking energy: -121.535 Base-Backbone interact. energy: 1.682 local terms energy: -137.923852 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -15.785 tors. eta vs tors. theta energy: -33.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -263.669166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.669166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.669166 (E_RNA) where: Base-Base interactions energy: -167.978 where: short stacking energy: -89.184 Base-Backbone interact. energy: -0.111 local terms energy: -95.579861 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -20.844 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -16.635 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: 10, replica: 4 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -313.622979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.622979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.622979 (E_RNA) where: Base-Base interactions energy: -187.949 where: short stacking energy: -102.470 Base-Backbone interact. energy: -0.324 local terms energy: -125.349847 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -29.636 flat angles C4'-P-C4' energy: -29.526 flat angles P-C4'-P energy: -22.699 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: 1, replica: 5 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -602.944730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.944730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.944730 (E_RNA) where: Base-Base interactions energy: -429.284 where: short stacking energy: -186.693 Base-Backbone interact. energy: 0.165 local terms energy: -173.826281 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -29.224 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -25.840 tors. eta vs tors. theta energy: -49.934 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: 8 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -580.723704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.723704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.723704 (E_RNA) where: Base-Base interactions energy: -417.430 where: short stacking energy: -177.015 Base-Backbone interact. energy: -0.007 local terms energy: -163.286854 where: bonds (distance) C4'-P energy: -25.256 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -556.957430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.957430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.957430 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -172.040 Base-Backbone interact. energy: -0.358 local terms energy: -177.276853 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -34.195 flat angles P-C4'-P energy: -26.435 tors. eta vs tors. theta energy: -48.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -539.877336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.877336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.877336 (E_RNA) where: Base-Base interactions energy: -386.025 where: short stacking energy: -150.017 Base-Backbone interact. energy: -0.110 local terms energy: -153.742472 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -527.268676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.268676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.268676 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -140.580 Base-Backbone interact. energy: -0.141 local terms energy: -153.332228 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -34.689 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: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -544.434820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.434820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.434820 (E_RNA) where: Base-Base interactions energy: -377.184 where: short stacking energy: -171.538 Base-Backbone interact. energy: -0.107 local terms energy: -167.144706 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -445.712495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.712495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.712495 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -127.485 Base-Backbone interact. energy: 0.155 local terms energy: -133.565390 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -27.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -448.296198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.296198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.296198 (E_RNA) where: Base-Base interactions energy: -318.111 where: short stacking energy: -128.304 Base-Backbone interact. energy: -0.109 local terms energy: -130.076015 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -33.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -284.568324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.568324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.568324 (E_RNA) where: Base-Base interactions energy: -178.841 where: short stacking energy: -97.270 Base-Backbone interact. energy: -0.099 local terms energy: -105.628392 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -21.492 flat angles P-C4'-P energy: -10.324 tors. eta vs tors. theta energy: -14.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -403.070675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.070675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.070675 (E_RNA) where: Base-Base interactions energy: -279.942 where: short stacking energy: -130.813 Base-Backbone interact. energy: 0.242 local terms energy: -123.370065 where: bonds (distance) C4'-P energy: -19.667 bonds (distance) P-C4' energy: -26.577 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -28.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -607.721243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.721243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.721243 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -184.876 Base-Backbone interact. energy: -0.471 local terms energy: -173.806178 where: bonds (distance) C4'-P energy: -28.484 bonds (distance) P-C4' energy: -31.676 flat angles C4'-P-C4' energy: -38.311 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -51.565 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: 8 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -593.545361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.545361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.545361 (E_RNA) where: Base-Base interactions energy: -416.922 where: short stacking energy: -183.313 Base-Backbone interact. energy: -1.020 local terms energy: -175.603123 where: bonds (distance) C4'-P energy: -31.000 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -35.731 flat angles P-C4'-P energy: -26.620 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -553.474081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.474081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.474081 (E_RNA) where: Base-Base interactions energy: -381.126 where: short stacking energy: -168.682 Base-Backbone interact. energy: -0.337 local terms energy: -172.011307 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -46.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -538.208909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.208909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.208909 (E_RNA) where: Base-Base interactions energy: -379.922 where: short stacking energy: -151.193 Base-Backbone interact. energy: -1.624 local terms energy: -156.662997 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -43.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -535.560839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.560839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.560839 (E_RNA) where: Base-Base interactions energy: -375.431 where: short stacking energy: -166.264 Base-Backbone interact. energy: -0.044 local terms energy: -160.085010 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -34.991 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -43.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -499.221011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.221011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.221011 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -150.089 Base-Backbone interact. energy: -1.086 local terms energy: -145.745160 where: bonds (distance) C4'-P energy: -27.877 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -33.668 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -34.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -474.150804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.150804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.150804 (E_RNA) where: Base-Base interactions energy: -325.649 where: short stacking energy: -137.081 Base-Backbone interact. energy: -0.235 local terms energy: -148.266576 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -26.427 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -22.737 tors. eta vs tors. theta energy: -40.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -436.801411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.801411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.801411 (E_RNA) where: Base-Base interactions energy: -305.880 where: short stacking energy: -129.596 Base-Backbone interact. energy: 0.930 local terms energy: -131.851935 where: bonds (distance) C4'-P energy: -28.289 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -15.954 tors. eta vs tors. theta energy: -34.063 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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -396.618407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.618407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.618407 (E_RNA) where: Base-Base interactions energy: -266.142 where: short stacking energy: -117.935 Base-Backbone interact. energy: -0.226 local terms energy: -130.250773 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -21.062 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -28.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -289.362610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.362610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.362610 (E_RNA) where: Base-Base interactions energy: -180.656 where: short stacking energy: -91.334 Base-Backbone interact. energy: -0.228 local terms energy: -108.478592 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -25.761 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -17.569 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: 347 Temperature: 0.900000 Total energy: -612.455515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.455515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.455515 (E_RNA) where: Base-Base interactions energy: -425.117 where: short stacking energy: -177.701 Base-Backbone interact. energy: -0.246 local terms energy: -187.092369 where: bonds (distance) C4'-P energy: -35.461 bonds (distance) P-C4' energy: -32.359 flat angles C4'-P-C4' energy: -37.629 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -54.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -556.571986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.571986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.571986 (E_RNA) where: Base-Base interactions energy: -379.778 where: short stacking energy: -163.700 Base-Backbone interact. energy: 1.284 local terms energy: -178.077996 where: bonds (distance) C4'-P energy: -33.553 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -48.312 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: 8 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -583.980355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.980355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.980355 (E_RNA) where: Base-Base interactions energy: -418.592 where: short stacking energy: -180.238 Base-Backbone interact. energy: -0.506 local terms energy: -164.882065 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.124 tors. eta vs tors. theta energy: -47.091 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: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -536.654511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.654511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.654511 (E_RNA) where: Base-Base interactions energy: -390.373 where: short stacking energy: -161.713 Base-Backbone interact. energy: -1.051 local terms energy: -145.230439 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.891 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: 3 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -541.643114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.643114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.643114 (E_RNA) where: Base-Base interactions energy: -389.002 where: short stacking energy: -174.938 Base-Backbone interact. energy: -0.280 local terms energy: -152.360704 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -33.045 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -49.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -507.666253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.666253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.666253 (E_RNA) where: Base-Base interactions energy: -363.140 where: short stacking energy: -137.213 Base-Backbone interact. energy: 0.953 local terms energy: -145.479466 where: bonds (distance) C4'-P energy: -26.833 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -476.316007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.316007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.316007 (E_RNA) where: Base-Base interactions energy: -332.614 where: short stacking energy: -130.306 Base-Backbone interact. energy: 0.529 local terms energy: -144.230947 where: bonds (distance) C4'-P energy: -31.014 bonds (distance) P-C4' energy: -22.794 flat angles C4'-P-C4' energy: -35.874 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -34.300 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: 9 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -450.088642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.088642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.088642 (E_RNA) where: Base-Base interactions energy: -302.119 where: short stacking energy: -126.362 Base-Backbone interact. energy: -0.340 local terms energy: -147.630158 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -444.725673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.725673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.725673 (E_RNA) where: Base-Base interactions energy: -324.908 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.048 local terms energy: -119.769445 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -20.867 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -29.271 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: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -290.966498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.966498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.966498 (E_RNA) where: Base-Base interactions energy: -178.948 where: short stacking energy: -94.213 Base-Backbone interact. energy: 0.781 local terms energy: -112.799521 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -25.420 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -19.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -611.590055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.590055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.590055 (E_RNA) where: Base-Base interactions energy: -431.720 where: short stacking energy: -183.427 Base-Backbone interact. energy: -0.922 local terms energy: -178.948005 where: bonds (distance) C4'-P energy: -29.362 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -27.129 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -559.061534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.061534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.061534 (E_RNA) where: Base-Base interactions energy: -397.784 where: short stacking energy: -173.626 Base-Backbone interact. energy: -0.086 local terms energy: -161.192001 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -32.566 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -48.814 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: 348 Temperature: 1.000000 Total energy: -567.799171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.799171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.799171 (E_RNA) where: Base-Base interactions energy: -411.362 where: short stacking energy: -167.631 Base-Backbone interact. energy: -0.132 local terms energy: -156.305248 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -21.680 flat angles C4'-P-C4' energy: -37.703 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -43.467 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: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -525.671188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.671188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.671188 (E_RNA) where: Base-Base interactions energy: -375.976 where: short stacking energy: -153.611 Base-Backbone interact. energy: -1.440 local terms energy: -148.255176 where: bonds (distance) C4'-P energy: -31.010 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -30.306 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -41.235 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: 6 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -506.573590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.573590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.573590 (E_RNA) where: Base-Base interactions energy: -358.201 where: short stacking energy: -146.762 Base-Backbone interact. energy: -1.725 local terms energy: -146.647525 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -32.006 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -38.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -538.422786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.422786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.422786 (E_RNA) where: Base-Base interactions energy: -366.380 where: short stacking energy: -164.452 Base-Backbone interact. energy: -1.091 local terms energy: -170.952323 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -50.704 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: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -485.006295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.006295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.006295 (E_RNA) where: Base-Base interactions energy: -346.259 where: short stacking energy: -139.147 Base-Backbone interact. energy: -1.933 local terms energy: -136.815246 where: bonds (distance) C4'-P energy: -24.293 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -10.447 tors. eta vs tors. theta energy: -40.025 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: 8, replica: 9 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -427.194477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.194477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.194477 (E_RNA) where: Base-Base interactions energy: -293.262 where: short stacking energy: -127.278 Base-Backbone interact. energy: -0.040 local terms energy: -133.892535 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -495.046155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.046155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.046155 (E_RNA) where: Base-Base interactions energy: -357.030 where: short stacking energy: -142.541 Base-Backbone interact. energy: -0.143 local terms energy: -137.872605 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -33.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -311.324010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.324010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.324010 (E_RNA) where: Base-Base interactions energy: -218.722 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.820 local terms energy: -91.781291 where: bonds (distance) C4'-P energy: -14.183 bonds (distance) P-C4' energy: -17.439 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -12.277 tors. eta vs tors. theta energy: -24.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -606.643269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.643269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.643269 (E_RNA) where: Base-Base interactions energy: -431.188 where: short stacking energy: -177.617 Base-Backbone interact. energy: -1.582 local terms energy: -173.873662 where: bonds (distance) C4'-P energy: -33.938 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -36.273 flat angles P-C4'-P energy: -21.513 tors. eta vs tors. theta energy: -51.963 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: 349 Temperature: 0.950000 Total energy: -572.258661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.258661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.258661 (E_RNA) where: Base-Base interactions energy: -408.618 where: short stacking energy: -178.543 Base-Backbone interact. energy: -0.731 local terms energy: -162.909749 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -31.543 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -49.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.086460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.086460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.086460 (E_RNA) where: Base-Base interactions energy: -387.961 where: short stacking energy: -168.810 Base-Backbone interact. energy: -0.158 local terms energy: -169.967803 where: bonds (distance) C4'-P energy: -32.256 bonds (distance) P-C4' energy: -33.215 flat angles C4'-P-C4' energy: -34.567 flat angles P-C4'-P energy: -21.402 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -523.664814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664814 (E_RNA) where: Base-Base interactions energy: -361.780 where: short stacking energy: -148.161 Base-Backbone interact. energy: -1.002 local terms energy: -160.883767 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -41.464 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: 7 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -525.442888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.442888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.442888 (E_RNA) where: Base-Base interactions energy: -371.424 where: short stacking energy: -141.914 Base-Backbone interact. energy: -0.676 local terms energy: -153.342877 where: bonds (distance) C4'-P energy: -28.297 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -41.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -544.373253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373253 (E_RNA) where: Base-Base interactions energy: -376.761 where: short stacking energy: -159.313 Base-Backbone interact. energy: -0.993 local terms energy: -166.619233 where: bonds (distance) C4'-P energy: -33.431 bonds (distance) P-C4' energy: -33.276 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -474.071240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.071240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.071240 (E_RNA) where: Base-Base interactions energy: -335.157 where: short stacking energy: -136.851 Base-Backbone interact. energy: 1.537 local terms energy: -140.450723 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -29.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -461.653693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.653693 (E_RNA) where: Base-Base interactions energy: -313.654 where: short stacking energy: -136.157 Base-Backbone interact. energy: -0.158 local terms energy: -147.841068 where: bonds (distance) C4'-P energy: -16.367 bonds (distance) P-C4' energy: -35.001 flat angles C4'-P-C4' energy: -31.948 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -42.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -441.133375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.133375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.133375 (E_RNA) where: Base-Base interactions energy: -320.606 where: short stacking energy: -138.789 Base-Backbone interact. energy: -0.296 local terms energy: -120.231311 where: bonds (distance) C4'-P energy: -21.553 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -35.682 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: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -307.303379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.303379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.303379 (E_RNA) where: Base-Base interactions energy: -184.345 where: short stacking energy: -82.171 Base-Backbone interact. energy: -1.423 local terms energy: -121.535570 where: bonds (distance) C4'-P energy: -25.431 bonds (distance) P-C4' energy: -18.378 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -21.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -609.281435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.281435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.281435 (E_RNA) where: Base-Base interactions energy: -425.998 where: short stacking energy: -169.536 Base-Backbone interact. energy: -2.765 local terms energy: -180.517859 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -32.384 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -569.934328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934328 (E_RNA) where: Base-Base interactions energy: -404.664 where: short stacking energy: -164.967 Base-Backbone interact. energy: -0.485 local terms energy: -164.785962 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -36.754 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.298 tors. eta vs tors. theta energy: -43.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -556.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.098671 (E_RNA) where: Base-Base interactions energy: -395.350 where: short stacking energy: -165.588 Base-Backbone interact. energy: -0.442 local terms energy: -160.307210 where: bonds (distance) C4'-P energy: -32.098 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -523.058089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.058089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.058089 (E_RNA) where: Base-Base interactions energy: -365.540 where: short stacking energy: -144.974 Base-Backbone interact. energy: -2.214 local terms energy: -155.304845 where: bonds (distance) C4'-P energy: -25.186 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -524.805600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.805600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.805600 (E_RNA) where: Base-Base interactions energy: -370.836 where: short stacking energy: -146.019 Base-Backbone interact. energy: 1.078 local terms energy: -155.047726 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -33.222 flat angles C4'-P-C4' energy: -30.186 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -532.389061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389061 (E_RNA) where: Base-Base interactions energy: -371.568 where: short stacking energy: -163.378 Base-Backbone interact. energy: -0.045 local terms energy: -160.775988 where: bonds (distance) C4'-P energy: -27.169 bonds (distance) P-C4' energy: -31.393 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -44.798 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: 1 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -479.142585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.142585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.142585 (E_RNA) where: Base-Base interactions energy: -336.508 where: short stacking energy: -143.590 Base-Backbone interact. energy: -0.497 local terms energy: -142.138120 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -35.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -453.964891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.964891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.964891 (E_RNA) where: Base-Base interactions energy: -324.081 where: short stacking energy: -133.203 Base-Backbone interact. energy: -0.291 local terms energy: -129.593157 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -33.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -307.454146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.454146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.454146 (E_RNA) where: Base-Base interactions energy: -202.750 where: short stacking energy: -90.708 Base-Backbone interact. energy: -0.124 local terms energy: -104.579697 where: bonds (distance) C4'-P energy: -10.532 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -17.222 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: 4 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -461.753999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.753999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.753999 (E_RNA) where: Base-Base interactions energy: -329.298 where: short stacking energy: -138.365 Base-Backbone interact. energy: -0.311 local terms energy: -132.144757 where: bonds (distance) C4'-P energy: -25.053 bonds (distance) P-C4' energy: -24.214 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -13.964 tors. eta vs tors. theta energy: -37.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -610.242492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.242492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.242492 (E_RNA) where: Base-Base interactions energy: -431.585 where: short stacking energy: -185.424 Base-Backbone interact. energy: -1.873 local terms energy: -176.784660 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -51.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -564.378729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.378729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.378729 (E_RNA) where: Base-Base interactions energy: -399.446 where: short stacking energy: -173.953 Base-Backbone interact. energy: 0.682 local terms energy: -165.614511 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -30.550 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -48.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -548.799653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.799653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.799653 (E_RNA) where: Base-Base interactions energy: -375.508 where: short stacking energy: -171.935 Base-Backbone interact. energy: -0.518 local terms energy: -172.774508 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -34.088 flat angles C4'-P-C4' energy: -35.710 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -46.395 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: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -547.138349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.138349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.138349 (E_RNA) where: Base-Base interactions energy: -391.478 where: short stacking energy: -144.911 Base-Backbone interact. energy: -0.706 local terms energy: -154.954539 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -25.475 tors. eta vs tors. theta energy: -41.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -500.089350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.089350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.089350 (E_RNA) where: Base-Base interactions energy: -358.971 where: short stacking energy: -143.634 Base-Backbone interact. energy: -0.227 local terms energy: -140.891937 where: bonds (distance) C4'-P energy: -29.044 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -526.655745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.655745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.655745 (E_RNA) where: Base-Base interactions energy: -358.569 where: short stacking energy: -152.786 Base-Backbone interact. energy: -0.346 local terms energy: -167.740848 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -32.798 flat angles C4'-P-C4' energy: -35.405 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -45.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -478.872527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872527 (E_RNA) where: Base-Base interactions energy: -332.312 where: short stacking energy: -135.023 Base-Backbone interact. energy: 0.761 local terms energy: -147.320999 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -36.317 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -34.724 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: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -417.564351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.564351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.564351 (E_RNA) where: Base-Base interactions energy: -292.902 where: short stacking energy: -128.128 Base-Backbone interact. energy: 0.658 local terms energy: -125.320711 where: bonds (distance) C4'-P energy: -21.011 bonds (distance) P-C4' energy: -29.339 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -29.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -315.582137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.582137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.582137 (E_RNA) where: Base-Base interactions energy: -213.767 where: short stacking energy: -90.273 Base-Backbone interact. energy: 2.221 local terms energy: -104.036242 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -25.252 flat angles P-C4'-P energy: -13.830 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: 10, replica: 4 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -474.372353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.372353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372353 (E_RNA) where: Base-Base interactions energy: -347.252 where: short stacking energy: -140.840 Base-Backbone interact. energy: 3.633 local terms energy: -130.752910 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -610.241112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.241112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.241112 (E_RNA) where: Base-Base interactions energy: -437.554 where: short stacking energy: -192.064 Base-Backbone interact. energy: -0.702 local terms energy: -171.985143 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -30.867 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -51.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -582.335523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.335523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.335523 (E_RNA) where: Base-Base interactions energy: -416.120 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.012 local terms energy: -166.203370 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -27.713 tors. eta vs tors. theta energy: -50.453 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: 7 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -538.609153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.609153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.609153 (E_RNA) where: Base-Base interactions energy: -371.739 where: short stacking energy: -156.276 Base-Backbone interact. energy: -0.527 local terms energy: -166.342941 where: bonds (distance) C4'-P energy: -32.330 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -42.387 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: 4, replica: 2 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -533.244056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.244056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.244056 (E_RNA) where: Base-Base interactions energy: -380.255 where: short stacking energy: -152.932 Base-Backbone interact. energy: -0.187 local terms energy: -152.802085 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -26.546 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -43.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -535.896563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.896563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.896563 (E_RNA) where: Base-Base interactions energy: -381.147 where: short stacking energy: -163.165 Base-Backbone interact. energy: 0.446 local terms energy: -155.195422 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -492.704243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.704243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.704243 (E_RNA) where: Base-Base interactions energy: -359.972 where: short stacking energy: -143.099 Base-Backbone interact. energy: -0.416 local terms energy: -132.316827 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.835 flat angles P-C4'-P energy: -12.532 tors. eta vs tors. theta energy: -33.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -455.148526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.148526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.148526 (E_RNA) where: Base-Base interactions energy: -312.297 where: short stacking energy: -135.384 Base-Backbone interact. energy: -0.436 local terms energy: -142.416168 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -17.183 tors. eta vs tors. theta energy: -33.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -435.013579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.013579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.013579 (E_RNA) where: Base-Base interactions energy: -309.923 where: short stacking energy: -119.922 Base-Backbone interact. energy: -0.717 local terms energy: -124.373709 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -20.420 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: 4 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -483.091324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.091324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.091324 (E_RNA) where: Base-Base interactions energy: -345.517 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.425 local terms energy: -137.999967 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -34.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -314.706823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.706823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.706823 (E_RNA) where: Base-Base interactions energy: -210.495 where: short stacking energy: -101.493 Base-Backbone interact. energy: -0.816 local terms energy: -103.395140 where: bonds (distance) C4'-P energy: -20.664 bonds (distance) P-C4' energy: -22.633 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -14.997 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: 1, replica: 5 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -610.481904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.481904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.481904 (E_RNA) where: Base-Base interactions energy: -433.267 where: short stacking energy: -183.456 Base-Backbone interact. energy: -0.303 local terms energy: -176.911996 where: bonds (distance) C4'-P energy: -31.864 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -32.739 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -50.010 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: 8 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -576.610910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.610910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.610910 (E_RNA) where: Base-Base interactions energy: -409.054 where: short stacking energy: -174.234 Base-Backbone interact. energy: -1.136 local terms energy: -166.420837 where: bonds (distance) C4'-P energy: -30.230 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -49.055 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: 7 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -555.791218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.791218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.791218 (E_RNA) where: Base-Base interactions energy: -392.548 where: short stacking energy: -154.823 Base-Backbone interact. energy: -0.676 local terms energy: -162.566757 where: bonds (distance) C4'-P energy: -32.353 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -37.225 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -42.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -549.552543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.552543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.552543 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -175.128 Base-Backbone interact. energy: -0.093 local terms energy: -163.762378 where: bonds (distance) C4'-P energy: -19.017 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -38.200 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -48.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -548.600739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.600739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.600739 (E_RNA) where: Base-Base interactions energy: -382.543 where: short stacking energy: -175.986 Base-Backbone interact. energy: -0.584 local terms energy: -165.473155 where: bonds (distance) C4'-P energy: -26.432 bonds (distance) P-C4' energy: -29.573 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -499.571751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.571751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.571751 (E_RNA) where: Base-Base interactions energy: -337.397 where: short stacking energy: -149.820 Base-Backbone interact. energy: -0.246 local terms energy: -161.928376 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -33.929 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -37.824 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: 7, replica: 1 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -455.993830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.993830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.993830 (E_RNA) where: Base-Base interactions energy: -339.213 where: short stacking energy: -150.164 Base-Backbone interact. energy: -0.267 local terms energy: -116.513997 where: bonds (distance) C4'-P energy: -33.573 bonds (distance) P-C4' energy: -11.149 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -6.178 tors. eta vs tors. theta energy: -30.338 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: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -504.320936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.320936 (E_RNA) where: Base-Base interactions energy: -369.716 where: short stacking energy: -138.329 Base-Backbone interact. energy: -0.121 local terms energy: -134.484162 where: bonds (distance) C4'-P energy: -24.402 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -22.555 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -402.138771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.138771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.138771 (E_RNA) where: Base-Base interactions energy: -286.550 where: short stacking energy: -122.293 Base-Backbone interact. energy: -1.799 local terms energy: -113.789412 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -20.924 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: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -304.258713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.258713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.258713 (E_RNA) where: Base-Base interactions energy: -188.473 where: short stacking energy: -78.007 Base-Backbone interact. energy: 0.787 local terms energy: -116.572687 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -30.701 flat angles C4'-P-C4' energy: -25.840 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -16.789 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: 354 Temperature: 0.900000 Total energy: -623.237041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.237041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.237041 (E_RNA) where: Base-Base interactions energy: -449.780 where: short stacking energy: -174.371 Base-Backbone interact. energy: -0.725 local terms energy: -172.731876 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -35.929 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -47.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -587.061384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061384 (E_RNA) where: Base-Base interactions energy: -421.244 where: short stacking energy: -178.091 Base-Backbone interact. energy: 0.418 local terms energy: -166.235409 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -39.088 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -48.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -542.143719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.143719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.143719 (E_RNA) where: Base-Base interactions energy: -375.869 where: short stacking energy: -156.638 Base-Backbone interact. energy: 0.289 local terms energy: -166.564571 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -39.178 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -45.034 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: 7 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -551.832956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.832956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.832956 (E_RNA) where: Base-Base interactions energy: -393.139 where: short stacking energy: -163.453 Base-Backbone interact. energy: -0.444 local terms energy: -158.249971 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -23.959 tors. eta vs tors. theta energy: -41.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -528.941299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.941299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.941299 (E_RNA) where: Base-Base interactions energy: -368.486 where: short stacking energy: -164.406 Base-Backbone interact. energy: -0.051 local terms energy: -160.404217 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -32.882 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -485.270177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.270177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.270177 (E_RNA) where: Base-Base interactions energy: -349.702 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.484 local terms energy: -135.083909 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -14.738 tors. eta vs tors. theta energy: -40.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -510.501285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.501285 (E_RNA) where: Base-Base interactions energy: -370.476 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.342 local terms energy: -139.683185 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -30.547 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -41.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -438.506510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.506510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.506510 (E_RNA) where: Base-Base interactions energy: -308.377 where: short stacking energy: -132.597 Base-Backbone interact. energy: -0.284 local terms energy: -129.845337 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -412.168397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.168397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.168397 (E_RNA) where: Base-Base interactions energy: -280.827 where: short stacking energy: -124.552 Base-Backbone interact. energy: -0.300 local terms energy: -131.041159 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -31.001 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: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -323.043227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.043227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.043227 (E_RNA) where: Base-Base interactions energy: -214.073 where: short stacking energy: -91.851 Base-Backbone interact. energy: -0.190 local terms energy: -108.779661 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -16.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -605.781269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.781269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.781269 (E_RNA) where: Base-Base interactions energy: -441.022 where: short stacking energy: -180.824 Base-Backbone interact. energy: -0.601 local terms energy: -164.158665 where: bonds (distance) C4'-P energy: -29.525 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -36.364 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -579.179452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.179452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.179452 (E_RNA) where: Base-Base interactions energy: -399.608 where: short stacking energy: -182.111 Base-Backbone interact. energy: -0.158 local terms energy: -179.414139 where: bonds (distance) C4'-P energy: -30.814 bonds (distance) P-C4' energy: -35.604 flat angles C4'-P-C4' energy: -38.577 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -49.965 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -550.707486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.707486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.707486 (E_RNA) where: Base-Base interactions energy: -384.540 where: short stacking energy: -168.725 Base-Backbone interact. energy: -0.093 local terms energy: -166.074475 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -44.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -566.769271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.769271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.769271 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.397 local terms energy: -179.279179 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -34.769 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -547.278762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.278762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.278762 (E_RNA) where: Base-Base interactions energy: -387.483 where: short stacking energy: -158.788 Base-Backbone interact. energy: 1.792 local terms energy: -161.587907 where: bonds (distance) C4'-P energy: -25.661 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -27.792 tors. eta vs tors. theta energy: -47.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -494.214697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.214697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.214697 (E_RNA) where: Base-Base interactions energy: -349.716 where: short stacking energy: -137.490 Base-Backbone interact. energy: 0.780 local terms energy: -145.278701 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -32.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -521.858802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.858802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.858802 (E_RNA) where: Base-Base interactions energy: -366.529 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.172 local terms energy: -155.157853 where: bonds (distance) C4'-P energy: -27.167 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -34.655 flat angles P-C4'-P energy: -21.554 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -427.780677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.780677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.780677 (E_RNA) where: Base-Base interactions energy: -290.799 where: short stacking energy: -116.093 Base-Backbone interact. energy: 0.417 local terms energy: -137.399030 where: bonds (distance) C4'-P energy: -31.968 bonds (distance) P-C4' energy: -31.419 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -25.094 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: 355 Temperature: 1.300000 Total energy: -419.956635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.956635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.956635 (E_RNA) where: Base-Base interactions energy: -297.063 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.620 local terms energy: -122.273439 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -12.354 tors. eta vs tors. theta energy: -33.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -285.031831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.031831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.031831 (E_RNA) where: Base-Base interactions energy: -189.776 where: short stacking energy: -85.663 Base-Backbone interact. energy: -0.861 local terms energy: -94.395110 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.480 flat angles C4'-P-C4' energy: -19.932 flat angles P-C4'-P energy: -12.798 tors. eta vs tors. theta energy: -14.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -599.983595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.983595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.983595 (E_RNA) where: Base-Base interactions energy: -419.666 where: short stacking energy: -187.603 Base-Backbone interact. energy: -0.124 local terms energy: -180.193244 where: bonds (distance) C4'-P energy: -32.612 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -48.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -603.195754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.195754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.195754 (E_RNA) where: Base-Base interactions energy: -430.585 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.631 local terms energy: -171.979899 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -35.929 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -51.640 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -553.743395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.743395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.743395 (E_RNA) where: Base-Base interactions energy: -379.561 where: short stacking energy: -169.949 Base-Backbone interact. energy: -0.488 local terms energy: -173.694908 where: bonds (distance) C4'-P energy: -35.937 bonds (distance) P-C4' energy: -32.997 flat angles C4'-P-C4' energy: -33.852 flat angles P-C4'-P energy: -26.424 tors. eta vs tors. theta energy: -44.485 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: 3 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -560.115176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.115176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.115176 (E_RNA) where: Base-Base interactions energy: -385.160 where: short stacking energy: -173.388 Base-Backbone interact. energy: -0.993 local terms energy: -173.962157 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -32.378 flat angles C4'-P-C4' energy: -32.249 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -548.659683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.659683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.659683 (E_RNA) where: Base-Base interactions energy: -379.103 where: short stacking energy: -153.231 Base-Backbone interact. energy: -1.748 local terms energy: -167.808040 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -34.949 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -46.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -503.107270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.107270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.107270 (E_RNA) where: Base-Base interactions energy: -350.971 where: short stacking energy: -140.578 Base-Backbone interact. energy: -0.443 local terms energy: -151.692924 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -31.789 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -35.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -518.597800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.597800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597800 (E_RNA) where: Base-Base interactions energy: -363.701 where: short stacking energy: -152.095 Base-Backbone interact. energy: -0.339 local terms energy: -154.557968 where: bonds (distance) C4'-P energy: -34.056 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -434.111591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.111591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.111591 (E_RNA) where: Base-Base interactions energy: -308.326 where: short stacking energy: -117.457 Base-Backbone interact. energy: -0.907 local terms energy: -124.878517 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -20.568 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -440.127297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.127297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.127297 (E_RNA) where: Base-Base interactions energy: -312.631 where: short stacking energy: -116.989 Base-Backbone interact. energy: -0.114 local terms energy: -127.382596 where: bonds (distance) C4'-P energy: -21.433 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -28.668 flat angles P-C4'-P energy: -13.870 tors. eta vs tors. theta energy: -33.616 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: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -331.920928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.920928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.920928 (E_RNA) where: Base-Base interactions energy: -209.014 where: short stacking energy: -107.395 Base-Backbone interact. energy: 2.007 local terms energy: -124.914705 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -28.162 flat angles P-C4'-P energy: -14.779 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: 1, replica: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -592.656794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.656794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.656794 (E_RNA) where: Base-Base interactions energy: -416.491 where: short stacking energy: -179.386 Base-Backbone interact. energy: -1.174 local terms energy: -174.991587 where: bonds (distance) C4'-P energy: -27.433 bonds (distance) P-C4' energy: -35.648 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -50.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -598.200248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.200248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.200248 (E_RNA) where: Base-Base interactions energy: -428.741 where: short stacking energy: -177.337 Base-Backbone interact. energy: -3.080 local terms energy: -166.379104 where: bonds (distance) C4'-P energy: -29.316 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -35.910 flat angles P-C4'-P energy: -26.930 tors. eta vs tors. theta energy: -52.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -553.263491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.263491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.263491 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -163.488 Base-Backbone interact. energy: -0.959 local terms energy: -165.445133 where: bonds (distance) C4'-P energy: -25.792 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -38.018 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -44.121 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: 3 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -550.661247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.661247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.661247 (E_RNA) where: Base-Base interactions energy: -383.511 where: short stacking energy: -172.226 Base-Backbone interact. energy: -0.036 local terms energy: -167.114323 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -37.644 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -43.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -548.064393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.064393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.064393 (E_RNA) where: Base-Base interactions energy: -380.338 where: short stacking energy: -156.535 Base-Backbone interact. energy: -1.131 local terms energy: -166.596206 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -33.741 flat angles C4'-P-C4' energy: -34.040 flat angles P-C4'-P energy: -22.064 tors. eta vs tors. theta energy: -47.959 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: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -529.772707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.772707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.772707 (E_RNA) where: Base-Base interactions energy: -377.733 where: short stacking energy: -149.160 Base-Backbone interact. energy: -0.281 local terms energy: -151.758683 where: bonds (distance) C4'-P energy: -28.291 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -34.205 flat angles P-C4'-P energy: -21.034 tors. eta vs tors. theta energy: -38.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -476.014649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.014649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.014649 (E_RNA) where: Base-Base interactions energy: -333.101 where: short stacking energy: -129.643 Base-Backbone interact. energy: 0.662 local terms energy: -143.575555 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -25.699 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -36.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -434.265024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.265024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.265024 (E_RNA) where: Base-Base interactions energy: -299.773 where: short stacking energy: -119.424 Base-Backbone interact. energy: -0.083 local terms energy: -134.409414 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -29.524 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -31.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -457.158320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.158320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.158320 (E_RNA) where: Base-Base interactions energy: -318.931 where: short stacking energy: -120.043 Base-Backbone interact. energy: 0.878 local terms energy: -139.105221 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -30.600 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: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -319.348599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.348599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.348599 (E_RNA) where: Base-Base interactions energy: -194.133 where: short stacking energy: -85.513 Base-Backbone interact. energy: 0.916 local terms energy: -126.131177 where: bonds (distance) C4'-P energy: -24.600 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -25.886 tors. eta vs tors. theta energy: -16.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -610.113238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.113238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.113238 (E_RNA) where: Base-Base interactions energy: -436.708 where: short stacking energy: -181.103 Base-Backbone interact. energy: -1.124 local terms energy: -172.281218 where: bonds (distance) C4'-P energy: -27.728 bonds (distance) P-C4' energy: -33.050 flat angles C4'-P-C4' energy: -36.076 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -53.641 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: 358 Temperature: 0.950000 Total energy: -593.203237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.203237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.203237 (E_RNA) where: Base-Base interactions energy: -419.410 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.280 local terms energy: -173.513921 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -562.189477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.189477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.189477 (E_RNA) where: Base-Base interactions energy: -395.423 where: short stacking energy: -173.167 Base-Backbone interact. energy: -0.128 local terms energy: -166.638958 where: bonds (distance) C4'-P energy: -29.672 bonds (distance) P-C4' energy: -31.041 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -545.184784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.184784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.184784 (E_RNA) where: Base-Base interactions energy: -377.659 where: short stacking energy: -161.007 Base-Backbone interact. energy: -0.460 local terms energy: -167.066312 where: bonds (distance) C4'-P energy: -33.972 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -46.508 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: 5, replica: 7 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -511.516412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.516412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.516412 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.005 local terms energy: -151.142663 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -43.560 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: 4 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -540.651805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.651805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.651805 (E_RNA) where: Base-Base interactions energy: -377.090 where: short stacking energy: -167.442 Base-Backbone interact. energy: -1.847 local terms energy: -161.714805 where: bonds (distance) C4'-P energy: -27.425 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -22.813 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -453.869243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.869243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.869243 (E_RNA) where: Base-Base interactions energy: -314.059 where: short stacking energy: -120.196 Base-Backbone interact. energy: -0.554 local terms energy: -139.256176 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -28.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -476.322153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.322153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.322153 (E_RNA) where: Base-Base interactions energy: -332.859 where: short stacking energy: -134.297 Base-Backbone interact. energy: -0.304 local terms energy: -143.159686 where: bonds (distance) C4'-P energy: -20.054 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.946 tors. eta vs tors. theta energy: -37.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -468.318228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.318228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.318228 (E_RNA) where: Base-Base interactions energy: -329.653 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.924 local terms energy: -137.741066 where: bonds (distance) C4'-P energy: -25.671 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -36.949 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: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -308.970290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.970290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.970290 (E_RNA) where: Base-Base interactions energy: -194.912 where: short stacking energy: -81.076 Base-Backbone interact. energy: -1.088 local terms energy: -112.969952 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -12.909 tors. eta vs tors. theta energy: -20.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -606.328682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.328682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.328682 (E_RNA) where: Base-Base interactions energy: -435.208 where: short stacking energy: -174.212 Base-Backbone interact. energy: 1.412 local terms energy: -172.532318 where: bonds (distance) C4'-P energy: -31.845 bonds (distance) P-C4' energy: -28.095 flat angles C4'-P-C4' energy: -38.216 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -47.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -594.231959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.231959 (E_RNA) where: Base-Base interactions energy: -418.980 where: short stacking energy: -176.519 Base-Backbone interact. energy: -0.811 local terms energy: -174.441382 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -559.044237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.044237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.044237 (E_RNA) where: Base-Base interactions energy: -392.472 where: short stacking energy: -174.439 Base-Backbone interact. energy: -0.328 local terms energy: -166.244609 where: bonds (distance) C4'-P energy: -31.251 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -47.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -516.091518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.091518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.091518 (E_RNA) where: Base-Base interactions energy: -355.577 where: short stacking energy: -154.137 Base-Backbone interact. energy: -0.414 local terms energy: -160.100466 where: bonds (distance) C4'-P energy: -30.037 bonds (distance) P-C4' energy: -33.080 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -44.733 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: 2 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -553.979585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.979585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.979585 (E_RNA) where: Base-Base interactions energy: -380.851 where: short stacking energy: -171.821 Base-Backbone interact. energy: -1.303 local terms energy: -171.825497 where: bonds (distance) C4'-P energy: -31.420 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -36.483 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -534.541713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.541713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.541713 (E_RNA) where: Base-Base interactions energy: -373.910 where: short stacking energy: -162.435 Base-Backbone interact. energy: -1.315 local terms energy: -159.317479 where: bonds (distance) C4'-P energy: -19.870 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -36.765 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -44.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -455.735750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.735750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.735750 (E_RNA) where: Base-Base interactions energy: -314.942 where: short stacking energy: -124.736 Base-Backbone interact. energy: -0.199 local terms energy: -140.595015 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -35.281 flat angles P-C4'-P energy: -13.911 tors. eta vs tors. theta energy: -34.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -466.836985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.836985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.836985 (E_RNA) where: Base-Base interactions energy: -330.482 where: short stacking energy: -137.835 Base-Backbone interact. energy: -0.136 local terms energy: -136.219199 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -18.194 tors. eta vs tors. theta energy: -40.423 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: 6 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -470.129463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.129463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.129463 (E_RNA) where: Base-Base interactions energy: -334.800 where: short stacking energy: -136.096 Base-Backbone interact. energy: -1.098 local terms energy: -134.231699 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -19.531 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -34.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -274.378213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.378213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.378213 (E_RNA) where: Base-Base interactions energy: -162.593 where: short stacking energy: -76.813 Base-Backbone interact. energy: -0.560 local terms energy: -111.225014 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -34.514 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -13.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -590.940742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.940742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.940742 (E_RNA) where: Base-Base interactions energy: -418.151 where: short stacking energy: -176.023 Base-Backbone interact. energy: -0.428 local terms energy: -172.361655 where: bonds (distance) C4'-P energy: -31.583 bonds (distance) P-C4' energy: -30.613 flat angles C4'-P-C4' energy: -36.195 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -50.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -596.260041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.260041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.260041 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -178.447 Base-Backbone interact. energy: -0.899 local terms energy: -169.420607 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -36.705 flat angles C4'-P-C4' energy: -34.938 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -48.089 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -582.988681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.988681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988681 (E_RNA) where: Base-Base interactions energy: -422.077 where: short stacking energy: -179.912 Base-Backbone interact. energy: -0.167 local terms energy: -160.744616 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -52.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -537.911712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.911712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.911712 (E_RNA) where: Base-Base interactions energy: -382.763 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.590 local terms energy: -154.558409 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.376 tors. eta vs tors. theta energy: -44.108 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: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -528.219544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.219544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.219544 (E_RNA) where: Base-Base interactions energy: -375.759 where: short stacking energy: -150.818 Base-Backbone interact. energy: -1.863 local terms energy: -150.597343 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -27.616 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -41.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -534.193364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.193364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.193364 (E_RNA) where: Base-Base interactions energy: -379.676 where: short stacking energy: -166.961 Base-Backbone interact. energy: -1.611 local terms energy: -152.906556 where: bonds (distance) C4'-P energy: -24.512 bonds (distance) P-C4' energy: -27.122 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.099 tors. eta vs tors. theta energy: -45.018 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: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -483.342658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342658 (E_RNA) where: Base-Base interactions energy: -337.511 where: short stacking energy: -145.912 Base-Backbone interact. energy: -0.196 local terms energy: -145.636123 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -417.281323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.281323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.281323 (E_RNA) where: Base-Base interactions energy: -283.296 where: short stacking energy: -105.015 Base-Backbone interact. energy: 3.511 local terms energy: -137.495729 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -32.707 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -30.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -455.161374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.161374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.161374 (E_RNA) where: Base-Base interactions energy: -319.977 where: short stacking energy: -138.218 Base-Backbone interact. energy: -0.839 local terms energy: -134.344648 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -18.366 tors. eta vs tors. theta energy: -41.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -250.925323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.925323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.925323 (E_RNA) where: Base-Base interactions energy: -143.436 where: short stacking energy: -74.584 Base-Backbone interact. energy: -2.022 local terms energy: -105.467542 where: bonds (distance) C4'-P energy: -26.218 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -15.228 tors. eta vs tors. theta energy: -11.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -590.366404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.366404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366404 (E_RNA) where: Base-Base interactions energy: -419.914 where: short stacking energy: -180.288 Base-Backbone interact. energy: -0.403 local terms energy: -170.049192 where: bonds (distance) C4'-P energy: -33.390 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -39.001 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -48.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -563.146575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.146575 (E_RNA) where: Base-Base interactions energy: -405.881 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.105 local terms energy: -157.159816 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -36.177 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -42.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -581.004749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.004749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.004749 (E_RNA) where: Base-Base interactions energy: -420.442 where: short stacking energy: -165.768 Base-Backbone interact. energy: -0.138 local terms energy: -160.424247 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -34.922 flat angles P-C4'-P energy: -24.423 tors. eta vs tors. theta energy: -47.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -541.318734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.318734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.318734 (E_RNA) where: Base-Base interactions energy: -382.481 where: short stacking energy: -160.460 Base-Backbone interact. energy: -0.021 local terms energy: -158.816552 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -32.719 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -43.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -532.559853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.559853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.559853 (E_RNA) where: Base-Base interactions energy: -371.291 where: short stacking energy: -155.034 Base-Backbone interact. energy: -0.014 local terms energy: -161.254794 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -35.140 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -19.085 tors. eta vs tors. theta energy: -43.032 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: 2 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -518.435601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.435601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.435601 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -166.129 Base-Backbone interact. energy: -0.187 local terms energy: -146.595419 where: bonds (distance) C4'-P energy: -28.486 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -466.583826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.583826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.583826 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -126.842 Base-Backbone interact. energy: -0.484 local terms energy: -141.345124 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -32.825 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -29.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -422.692078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.692078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.692078 (E_RNA) where: Base-Base interactions energy: -299.121 where: short stacking energy: -121.008 Base-Backbone interact. energy: -0.471 local terms energy: -123.100805 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -20.385 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -25.378 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -371.999138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.999138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.999138 (E_RNA) where: Base-Base interactions energy: -240.940 where: short stacking energy: -106.481 Base-Backbone interact. energy: -0.084 local terms energy: -130.975806 where: bonds (distance) C4'-P energy: -31.930 bonds (distance) P-C4' energy: -29.494 flat angles C4'-P-C4' energy: -24.985 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -28.257 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: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -275.942132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.942132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.942132 (E_RNA) where: Base-Base interactions energy: -168.058 where: short stacking energy: -92.146 Base-Backbone interact. energy: 0.293 local terms energy: -108.177644 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -14.851 tors. eta vs tors. theta energy: -16.424 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: 8 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -590.729256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.729256 (E_RNA) where: Base-Base interactions energy: -424.658 where: short stacking energy: -173.299 Base-Backbone interact. energy: -1.429 local terms energy: -164.642328 where: bonds (distance) C4'-P energy: -31.172 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -45.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -569.529293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.529293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529293 (E_RNA) where: Base-Base interactions energy: -405.669 where: short stacking energy: -168.938 Base-Backbone interact. energy: -0.206 local terms energy: -163.654076 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -34.251 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -41.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -573.095653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.095653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.095653 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -165.301 Base-Backbone interact. energy: -0.095 local terms energy: -158.833833 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -44.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -537.332033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.332033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.332033 (E_RNA) where: Base-Base interactions energy: -373.493 where: short stacking energy: -150.372 Base-Backbone interact. energy: 0.748 local terms energy: -164.586697 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -36.073 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -44.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -545.011445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.011445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.011445 (E_RNA) where: Base-Base interactions energy: -385.743 where: short stacking energy: -154.155 Base-Backbone interact. energy: -0.489 local terms energy: -158.778580 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -23.877 tors. eta vs tors. theta energy: -45.101 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: 2 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -520.053736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.053736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.053736 (E_RNA) where: Base-Base interactions energy: -365.443 where: short stacking energy: -163.718 Base-Backbone interact. energy: -0.943 local terms energy: -153.667469 where: bonds (distance) C4'-P energy: -25.329 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -25.527 tors. eta vs tors. theta energy: -40.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -458.625654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.625654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.625654 (E_RNA) where: Base-Base interactions energy: -315.520 where: short stacking energy: -125.807 Base-Backbone interact. energy: 1.949 local terms energy: -145.054688 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -33.041 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -29.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -433.544558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.544558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.544558 (E_RNA) where: Base-Base interactions energy: -298.829 where: short stacking energy: -133.323 Base-Backbone interact. energy: 2.659 local terms energy: -137.374966 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -33.790 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: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -388.271483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.271483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.271483 (E_RNA) where: Base-Base interactions energy: -253.965 where: short stacking energy: -109.358 Base-Backbone interact. energy: -0.249 local terms energy: -134.057207 where: bonds (distance) C4'-P energy: -32.393 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -26.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -251.768798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.768798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.768798 (E_RNA) where: Base-Base interactions energy: -155.504 where: short stacking energy: -77.246 Base-Backbone interact. energy: -1.049 local terms energy: -95.215288 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -21.119 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -593.747424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.747424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.747424 (E_RNA) where: Base-Base interactions energy: -420.571 where: short stacking energy: -180.041 Base-Backbone interact. energy: -0.314 local terms energy: -172.862405 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -36.521 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -47.901 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: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -590.132129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.132129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.132129 (E_RNA) where: Base-Base interactions energy: -416.721 where: short stacking energy: -169.689 Base-Backbone interact. energy: -0.427 local terms energy: -172.984284 where: bonds (distance) C4'-P energy: -30.635 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -36.624 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -572.059963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.059963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.059963 (E_RNA) where: Base-Base interactions energy: -416.642 where: short stacking energy: -168.898 Base-Backbone interact. energy: -0.241 local terms energy: -155.177704 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -47.676 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -573.421761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.421761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.421761 (E_RNA) where: Base-Base interactions energy: -405.706 where: short stacking energy: -169.833 Base-Backbone interact. energy: -1.051 local terms energy: -166.664814 where: bonds (distance) C4'-P energy: -24.005 bonds (distance) P-C4' energy: -31.191 flat angles C4'-P-C4' energy: -36.387 flat angles P-C4'-P energy: -28.401 tors. eta vs tors. theta energy: -46.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -531.967503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.967503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.967503 (E_RNA) where: Base-Base interactions energy: -387.852 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.459 local terms energy: -143.656330 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -33.452 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -537.577573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.577573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.577573 (E_RNA) where: Base-Base interactions energy: -378.944 where: short stacking energy: -159.221 Base-Backbone interact. energy: -0.673 local terms energy: -157.960150 where: bonds (distance) C4'-P energy: -33.287 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -41.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -454.024207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.024207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.024207 (E_RNA) where: Base-Base interactions energy: -311.283 where: short stacking energy: -138.898 Base-Backbone interact. energy: -0.361 local terms energy: -142.380278 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -36.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -410.439589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.439589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.439589 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -118.935 Base-Backbone interact. energy: 2.502 local terms energy: -121.190205 where: bonds (distance) C4'-P energy: -23.090 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -13.592 tors. eta vs tors. theta energy: -22.920 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: 6 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -401.280840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.280840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.280840 (E_RNA) where: Base-Base interactions energy: -284.001 where: short stacking energy: -110.004 Base-Backbone interact. energy: -0.516 local terms energy: -116.763682 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -27.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -260.336683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.336683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.336683 (E_RNA) where: Base-Base interactions energy: -163.121 where: short stacking energy: -76.410 Base-Backbone interact. energy: 1.807 local terms energy: -99.022445 where: bonds (distance) C4'-P energy: -24.109 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -8.989 tors. eta vs tors. theta energy: -8.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -599.517184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.517184 (E_RNA) where: Base-Base interactions energy: -424.888 where: short stacking energy: -182.189 Base-Backbone interact. energy: 1.061 local terms energy: -175.690008 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -585.869834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.869834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.869834 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -177.546 Base-Backbone interact. energy: -0.500 local terms energy: -181.510921 where: bonds (distance) C4'-P energy: -37.018 bonds (distance) P-C4' energy: -34.800 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -49.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -571.357897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.357897 (E_RNA) where: Base-Base interactions energy: -403.049 where: short stacking energy: -170.717 Base-Backbone interact. energy: -0.517 local terms energy: -167.791725 where: bonds (distance) C4'-P energy: -28.744 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -34.245 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -51.459 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -532.239010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.239010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.239010 (E_RNA) where: Base-Base interactions energy: -379.240 where: short stacking energy: -156.056 Base-Backbone interact. energy: -1.478 local terms energy: -151.521048 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -25.956 flat angles C4'-P-C4' energy: -36.099 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -37.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -535.877318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.877318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.877318 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -168.128 Base-Backbone interact. energy: -0.110 local terms energy: -149.435176 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -42.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -515.489724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.489724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.489724 (E_RNA) where: Base-Base interactions energy: -372.026 where: short stacking energy: -153.901 Base-Backbone interact. energy: 0.293 local terms energy: -143.757224 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -469.571186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.571186 (E_RNA) where: Base-Base interactions energy: -322.535 where: short stacking energy: -143.620 Base-Backbone interact. energy: 0.187 local terms energy: -147.223339 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -31.166 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -34.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -404.281644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.281644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.281644 (E_RNA) where: Base-Base interactions energy: -270.791 where: short stacking energy: -115.772 Base-Backbone interact. energy: -0.151 local terms energy: -133.339750 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -35.649 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -24.391 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: 6 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -435.803473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.803473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.803473 (E_RNA) where: Base-Base interactions energy: -309.136 where: short stacking energy: -136.243 Base-Backbone interact. energy: 1.113 local terms energy: -127.779966 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -33.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -306.448563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.448563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.448563 (E_RNA) where: Base-Base interactions energy: -203.570 where: short stacking energy: -92.763 Base-Backbone interact. energy: -0.786 local terms energy: -102.092752 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -19.090 flat angles P-C4'-P energy: -11.381 tors. eta vs tors. theta energy: -16.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -602.981578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.981578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.981578 (E_RNA) where: Base-Base interactions energy: -430.238 where: short stacking energy: -170.931 Base-Backbone interact. energy: 1.318 local terms energy: -174.061602 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -46.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -595.812354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.812354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.812354 (E_RNA) where: Base-Base interactions energy: -418.315 where: short stacking energy: -179.935 Base-Backbone interact. energy: -0.684 local terms energy: -176.812751 where: bonds (distance) C4'-P energy: -31.072 bonds (distance) P-C4' energy: -34.771 flat angles C4'-P-C4' energy: -36.722 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -49.548 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: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -567.331455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.331455 (E_RNA) where: Base-Base interactions energy: -394.187 where: short stacking energy: -174.906 Base-Backbone interact. energy: 0.130 local terms energy: -173.274429 where: bonds (distance) C4'-P energy: -30.828 bonds (distance) P-C4' energy: -34.903 flat angles C4'-P-C4' energy: -35.849 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -46.424 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -565.498820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.498820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.498820 (E_RNA) where: Base-Base interactions energy: -405.952 where: short stacking energy: -164.854 Base-Backbone interact. energy: -1.068 local terms energy: -158.479385 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -47.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -550.755341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.755341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.755341 (E_RNA) where: Base-Base interactions energy: -392.253 where: short stacking energy: -172.145 Base-Backbone interact. energy: -0.046 local terms energy: -158.456259 where: bonds (distance) C4'-P energy: -32.768 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -49.058 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: 1 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -474.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.175054 (E_RNA) where: Base-Base interactions energy: -327.078 where: short stacking energy: -127.031 Base-Backbone interact. energy: 2.952 local terms energy: -150.049078 where: bonds (distance) C4'-P energy: -25.626 bonds (distance) P-C4' energy: -35.434 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -511.185237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.185237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.185237 (E_RNA) where: Base-Base interactions energy: -358.608 where: short stacking energy: -144.153 Base-Backbone interact. energy: -1.918 local terms energy: -150.658849 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -44.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -418.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.067299 (E_RNA) where: Base-Base interactions energy: -278.890 where: short stacking energy: -122.562 Base-Backbone interact. energy: -0.706 local terms energy: -138.470993 where: bonds (distance) C4'-P energy: -30.708 bonds (distance) P-C4' energy: -32.963 flat angles C4'-P-C4' energy: -26.663 flat angles P-C4'-P energy: -15.926 tors. eta vs tors. theta energy: -32.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -419.374994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.374994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.374994 (E_RNA) where: Base-Base interactions energy: -290.351 where: short stacking energy: -111.705 Base-Backbone interact. energy: -0.397 local terms energy: -128.627894 where: bonds (distance) C4'-P energy: -25.508 bonds (distance) P-C4' energy: -35.187 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -25.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -333.663599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.663599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.663599 (E_RNA) where: Base-Base interactions energy: -210.851 where: short stacking energy: -93.756 Base-Backbone interact. energy: -0.273 local terms energy: -122.539360 where: bonds (distance) C4'-P energy: -33.647 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -15.698 tors. eta vs tors. theta energy: -20.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -591.019721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.019721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.019721 (E_RNA) where: Base-Base interactions energy: -420.683 where: short stacking energy: -174.827 Base-Backbone interact. energy: -0.134 local terms energy: -170.203237 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -34.936 flat angles C4'-P-C4' energy: -36.256 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -48.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -573.696659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.696659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.696659 (E_RNA) where: Base-Base interactions energy: -394.756 where: short stacking energy: -167.759 Base-Backbone interact. energy: -0.795 local terms energy: -178.146148 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -33.186 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -46.085 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: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -573.378142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.378142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.378142 (E_RNA) where: Base-Base interactions energy: -413.482 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.216 local terms energy: -159.679496 where: bonds (distance) C4'-P energy: -35.282 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -39.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -545.660099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.660099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.660099 (E_RNA) where: Base-Base interactions energy: -390.707 where: short stacking energy: -168.822 Base-Backbone interact. energy: -0.278 local terms energy: -154.675454 where: bonds (distance) C4'-P energy: -26.899 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -544.853900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.853900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.853900 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -163.220 Base-Backbone interact. energy: 0.111 local terms energy: -164.887478 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -33.823 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -45.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -462.839573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.839573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.839573 (E_RNA) where: Base-Base interactions energy: -312.760 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.042 local terms energy: -150.036905 where: bonds (distance) C4'-P energy: -27.463 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -36.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -498.807350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.807350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.807350 (E_RNA) where: Base-Base interactions energy: -351.455 where: short stacking energy: -150.666 Base-Backbone interact. energy: -3.269 local terms energy: -144.083315 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -27.711 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -44.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -405.147839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.147839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.147839 (E_RNA) where: Base-Base interactions energy: -282.097 where: short stacking energy: -117.530 Base-Backbone interact. energy: -0.048 local terms energy: -123.003079 where: bonds (distance) C4'-P energy: -22.206 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -15.133 tors. eta vs tors. theta energy: -34.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -426.898535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.898535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.898535 (E_RNA) where: Base-Base interactions energy: -292.858 where: short stacking energy: -121.605 Base-Backbone interact. energy: -0.741 local terms energy: -133.298933 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -351.950445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.950445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.950445 (E_RNA) where: Base-Base interactions energy: -237.011 where: short stacking energy: -94.483 Base-Backbone interact. energy: -0.552 local terms energy: -114.386777 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -23.127 flat angles C4'-P-C4' energy: -28.492 flat angles P-C4'-P energy: -12.289 tors. eta vs tors. theta energy: -27.430 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -600.631094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.631094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.631094 (E_RNA) where: Base-Base interactions energy: -422.393 where: short stacking energy: -174.895 Base-Backbone interact. energy: -0.234 local terms energy: -178.003748 where: bonds (distance) C4'-P energy: -29.054 bonds (distance) P-C4' energy: -36.628 flat angles C4'-P-C4' energy: -41.036 flat angles P-C4'-P energy: -24.468 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -585.773401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.773401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.773401 (E_RNA) where: Base-Base interactions energy: -417.423 where: short stacking energy: -176.816 Base-Backbone interact. energy: -0.227 local terms energy: -168.122728 where: bonds (distance) C4'-P energy: -36.346 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -48.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -544.821891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.821891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821891 (E_RNA) where: Base-Base interactions energy: -387.644 where: short stacking energy: -163.786 Base-Backbone interact. energy: -0.372 local terms energy: -156.806298 where: bonds (distance) C4'-P energy: -28.943 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -43.345 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: 367 Temperature: 1.050000 Total energy: -557.986702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986702 (E_RNA) where: Base-Base interactions energy: -388.064 where: short stacking energy: -174.785 Base-Backbone interact. energy: -0.736 local terms energy: -169.185809 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -36.250 flat angles C4'-P-C4' energy: -37.308 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -46.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -543.416908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.416908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.416908 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -167.248 Base-Backbone interact. energy: -0.537 local terms energy: -163.298895 where: bonds (distance) C4'-P energy: -28.192 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -508.486863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.486863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.486863 (E_RNA) where: Base-Base interactions energy: -355.324 where: short stacking energy: -144.113 Base-Backbone interact. energy: 0.418 local terms energy: -153.581030 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -40.566 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: 1 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -429.761637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.761637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.761637 (E_RNA) where: Base-Base interactions energy: -304.100 where: short stacking energy: -125.591 Base-Backbone interact. energy: -0.388 local terms energy: -125.273772 where: bonds (distance) C4'-P energy: -17.055 bonds (distance) P-C4' energy: -16.968 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -33.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -419.349328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.349328 (E_RNA) where: Base-Base interactions energy: -289.585 where: short stacking energy: -121.176 Base-Backbone interact. energy: -0.586 local terms energy: -129.178119 where: bonds (distance) C4'-P energy: -23.302 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -28.994 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: 6 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -401.131909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.131909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.131909 (E_RNA) where: Base-Base interactions energy: -271.740 where: short stacking energy: -114.119 Base-Backbone interact. energy: 0.232 local terms energy: -129.624149 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -19.026 tors. eta vs tors. theta energy: -23.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -274.035096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.035096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.035096 (E_RNA) where: Base-Base interactions energy: -157.410 where: short stacking energy: -71.724 Base-Backbone interact. energy: -0.553 local terms energy: -116.071738 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -35.939 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -17.118 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -594.005626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.005626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.005626 (E_RNA) where: Base-Base interactions energy: -417.140 where: short stacking energy: -182.230 Base-Backbone interact. energy: -0.254 local terms energy: -176.611669 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -33.273 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -27.405 tors. eta vs tors. theta energy: -48.870 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: 368 Temperature: 0.950000 Total energy: -597.599580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.599580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.599580 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -181.250 Base-Backbone interact. energy: -0.815 local terms energy: -165.508315 where: bonds (distance) C4'-P energy: -29.346 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -48.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -556.542839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.542839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.542839 (E_RNA) where: Base-Base interactions energy: -382.049 where: short stacking energy: -168.272 Base-Backbone interact. energy: -2.809 local terms energy: -171.684953 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -35.832 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -45.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -546.034005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.034005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.034005 (E_RNA) where: Base-Base interactions energy: -386.896 where: short stacking energy: -163.727 Base-Backbone interact. energy: 0.094 local terms energy: -159.231919 where: bonds (distance) C4'-P energy: -31.400 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -536.678438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.678438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.678438 (E_RNA) where: Base-Base interactions energy: -382.255 where: short stacking energy: -164.575 Base-Backbone interact. energy: -0.038 local terms energy: -154.385916 where: bonds (distance) C4'-P energy: -28.542 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -478.579432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.579432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.579432 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -137.799 Base-Backbone interact. energy: 0.099 local terms energy: -150.673168 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.446 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -444.945275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.945275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.945275 (E_RNA) where: Base-Base interactions energy: -319.001 where: short stacking energy: -128.504 Base-Backbone interact. energy: -0.420 local terms energy: -125.523952 where: bonds (distance) C4'-P energy: -19.044 bonds (distance) P-C4' energy: -32.246 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -10.759 tors. eta vs tors. theta energy: -31.653 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: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -451.340489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.340489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.340489 (E_RNA) where: Base-Base interactions energy: -316.743 where: short stacking energy: -127.950 Base-Backbone interact. energy: -1.335 local terms energy: -133.262907 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -27.378 flat angles C4'-P-C4' energy: -31.760 flat angles P-C4'-P energy: -16.087 tors. eta vs tors. theta energy: -36.743 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: 6 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -384.291545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.291545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.291545 (E_RNA) where: Base-Base interactions energy: -255.845 where: short stacking energy: -99.999 Base-Backbone interact. energy: -1.330 local terms energy: -127.115979 where: bonds (distance) C4'-P energy: -31.415 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -23.401 flat angles P-C4'-P energy: -19.617 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: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -273.622351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.622351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.622351 (E_RNA) where: Base-Base interactions energy: -165.342 where: short stacking energy: -79.952 Base-Backbone interact. energy: -0.185 local terms energy: -108.094443 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.323 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -10.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -598.550314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.550314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.550314 (E_RNA) where: Base-Base interactions energy: -414.547 where: short stacking energy: -183.222 Base-Backbone interact. energy: -0.169 local terms energy: -183.835049 where: bonds (distance) C4'-P energy: -33.679 bonds (distance) P-C4' energy: -33.219 flat angles C4'-P-C4' energy: -40.740 flat angles P-C4'-P energy: -24.279 tors. eta vs tors. theta energy: -51.918 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: 369 Temperature: 0.950000 Total energy: -593.863190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.863190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.863190 (E_RNA) where: Base-Base interactions energy: -423.754 where: short stacking energy: -177.980 Base-Backbone interact. energy: -0.611 local terms energy: -169.497923 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -50.771 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -563.636961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.636961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.636961 (E_RNA) where: Base-Base interactions energy: -403.252 where: short stacking energy: -175.205 Base-Backbone interact. energy: -0.051 local terms energy: -160.333783 where: bonds (distance) C4'-P energy: -28.688 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -34.412 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -47.773 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: 8 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -555.052493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.052493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.052493 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -170.908 Base-Backbone interact. energy: -0.230 local terms energy: -158.267362 where: bonds (distance) C4'-P energy: -29.396 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -21.400 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -532.150973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.150973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.150973 (E_RNA) where: Base-Base interactions energy: -384.199 where: short stacking energy: -153.042 Base-Backbone interact. energy: -0.364 local terms energy: -147.588335 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -27.299 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -25.351 tors. eta vs tors. theta energy: -39.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -440.647281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.647281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.647281 (E_RNA) where: Base-Base interactions energy: -308.616 where: short stacking energy: -125.116 Base-Backbone interact. energy: -0.358 local terms energy: -131.673194 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -33.103 flat angles P-C4'-P energy: -8.497 tors. eta vs tors. theta energy: -35.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -467.417891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.417891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.417891 (E_RNA) where: Base-Base interactions energy: -322.737 where: short stacking energy: -144.285 Base-Backbone interact. energy: -1.321 local terms energy: -143.359888 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -29.729 flat angles C4'-P-C4' energy: -30.720 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -455.609849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.609849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.609849 (E_RNA) where: Base-Base interactions energy: -314.425 where: short stacking energy: -129.575 Base-Backbone interact. energy: 0.074 local terms energy: -141.259110 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.744 tors. eta vs tors. theta energy: -31.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -418.692820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.692820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.692820 (E_RNA) where: Base-Base interactions energy: -279.592 where: short stacking energy: -107.425 Base-Backbone interact. energy: -1.122 local terms energy: -137.978056 where: bonds (distance) C4'-P energy: -29.055 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -29.770 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -33.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -284.379319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.379319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.379319 (E_RNA) where: Base-Base interactions energy: -177.102 where: short stacking energy: -78.895 Base-Backbone interact. energy: -0.527 local terms energy: -106.750993 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.375 flat angles C4'-P-C4' energy: -24.258 flat angles P-C4'-P energy: -19.458 tors. eta vs tors. theta energy: -9.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -603.325865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.325865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.325865 (E_RNA) where: Base-Base interactions energy: -423.301 where: short stacking energy: -169.993 Base-Backbone interact. energy: -2.630 local terms energy: -177.394879 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -33.777 flat angles C4'-P-C4' energy: -36.161 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -48.959 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: 2, replica: 5 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -586.896393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.896393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.896393 (E_RNA) where: Base-Base interactions energy: -404.550 where: short stacking energy: -175.274 Base-Backbone interact. energy: -2.348 local terms energy: -179.998034 where: bonds (distance) C4'-P energy: -32.222 bonds (distance) P-C4' energy: -36.233 flat angles C4'-P-C4' energy: -33.966 flat angles P-C4'-P energy: -24.871 tors. eta vs tors. theta energy: -52.705 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: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -562.926677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.926677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.926677 (E_RNA) where: Base-Base interactions energy: -396.222 where: short stacking energy: -177.918 Base-Backbone interact. energy: -0.572 local terms energy: -166.132816 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -22.516 tors. eta vs tors. theta energy: -50.957 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: 2 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -546.700855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.700855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.700855 (E_RNA) where: Base-Base interactions energy: -378.523 where: short stacking energy: -169.289 Base-Backbone interact. energy: -1.566 local terms energy: -166.611300 where: bonds (distance) C4'-P energy: -22.635 bonds (distance) P-C4' energy: -35.500 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -522.853720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.853720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.853720 (E_RNA) where: Base-Base interactions energy: -367.374 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.131 local terms energy: -155.348613 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -471.710194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.710194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.710194 (E_RNA) where: Base-Base interactions energy: -328.598 where: short stacking energy: -138.887 Base-Backbone interact. energy: 0.030 local terms energy: -143.141708 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -29.812 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -18.249 tors. eta vs tors. theta energy: -40.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -451.161955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.161955 (E_RNA) where: Base-Base interactions energy: -311.532 where: short stacking energy: -133.090 Base-Backbone interact. energy: 0.849 local terms energy: -140.478190 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -17.604 tors. eta vs tors. theta energy: -32.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -436.935776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.935776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.935776 (E_RNA) where: Base-Base interactions energy: -296.253 where: short stacking energy: -134.700 Base-Backbone interact. energy: -0.370 local terms energy: -140.313087 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -32.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -398.535031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.535031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.535031 (E_RNA) where: Base-Base interactions energy: -279.843 where: short stacking energy: -111.664 Base-Backbone interact. energy: -0.292 local terms energy: -118.400051 where: bonds (distance) C4'-P energy: -18.701 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -24.656 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -23.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -250.163033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.163033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.163033 (E_RNA) where: Base-Base interactions energy: -157.614 where: short stacking energy: -76.663 Base-Backbone interact. energy: -0.840 local terms energy: -91.708686 where: bonds (distance) C4'-P energy: -21.560 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -24.663 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -0.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -593.652097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652097 (E_RNA) where: Base-Base interactions energy: -417.549 where: short stacking energy: -178.496 Base-Backbone interact. energy: -0.147 local terms energy: -175.956103 where: bonds (distance) C4'-P energy: -30.679 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -45.113 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: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -573.578979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.578979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.578979 (E_RNA) where: Base-Base interactions energy: -401.833 where: short stacking energy: -184.337 Base-Backbone interact. energy: -0.083 local terms energy: -171.662845 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -31.468 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -24.298 tors. eta vs tors. theta energy: -52.730 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: 5 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -566.927515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.927515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.927515 (E_RNA) where: Base-Base interactions energy: -387.937 where: short stacking energy: -166.265 Base-Backbone interact. energy: -0.083 local terms energy: -178.907309 where: bonds (distance) C4'-P energy: -36.174 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -38.442 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -49.870 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: 2 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -543.684512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.684512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684512 (E_RNA) where: Base-Base interactions energy: -383.727 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.349 local terms energy: -159.609033 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -24.758 tors. eta vs tors. theta energy: -45.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -523.564024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.564024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.564024 (E_RNA) where: Base-Base interactions energy: -368.643 where: short stacking energy: -152.084 Base-Backbone interact. energy: -0.779 local terms energy: -154.141860 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -28.998 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -490.710887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.710887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.710887 (E_RNA) where: Base-Base interactions energy: -333.820 where: short stacking energy: -148.129 Base-Backbone interact. energy: -0.046 local terms energy: -156.844724 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -30.816 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -24.931 tors. eta vs tors. theta energy: -43.443 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: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -459.022354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.022354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.022354 (E_RNA) where: Base-Base interactions energy: -322.179 where: short stacking energy: -132.677 Base-Backbone interact. energy: 1.130 local terms energy: -137.973315 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -416.175490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.175490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.175490 (E_RNA) where: Base-Base interactions energy: -286.686 where: short stacking energy: -119.949 Base-Backbone interact. energy: 0.096 local terms energy: -129.586074 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -25.322 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: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -400.761366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.761366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.761366 (E_RNA) where: Base-Base interactions energy: -274.796 where: short stacking energy: -112.687 Base-Backbone interact. energy: -0.318 local terms energy: -125.646946 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -26.964 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: 10 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -290.010167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.010167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.010167 (E_RNA) where: Base-Base interactions energy: -193.225 where: short stacking energy: -102.384 Base-Backbone interact. energy: -0.412 local terms energy: -96.373993 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -16.110 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -10.738 tors. eta vs tors. theta energy: -10.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -597.431332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.431332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.431332 (E_RNA) where: Base-Base interactions energy: -413.891 where: short stacking energy: -168.206 Base-Backbone interact. energy: -0.514 local terms energy: -183.026626 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -27.119 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -573.803197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.803197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.803197 (E_RNA) where: Base-Base interactions energy: -413.276 where: short stacking energy: -189.194 Base-Backbone interact. energy: -0.351 local terms energy: -160.176313 where: bonds (distance) C4'-P energy: -23.032 bonds (distance) P-C4' energy: -25.217 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -28.437 tors. eta vs tors. theta energy: -50.408 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: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -577.543245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.543245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.543245 (E_RNA) where: Base-Base interactions energy: -412.780 where: short stacking energy: -179.874 Base-Backbone interact. energy: -0.208 local terms energy: -164.554847 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -555.895470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.895470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.895470 (E_RNA) where: Base-Base interactions energy: -386.872 where: short stacking energy: -164.041 Base-Backbone interact. energy: -0.161 local terms energy: -168.862613 where: bonds (distance) C4'-P energy: -29.420 bonds (distance) P-C4' energy: -29.386 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -528.645598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.645598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.645598 (E_RNA) where: Base-Base interactions energy: -383.341 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.141 local terms energy: -145.163326 where: bonds (distance) C4'-P energy: -21.700 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -43.481 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: 372 Temperature: 1.150000 Total energy: -478.163458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.163458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.163458 (E_RNA) where: Base-Base interactions energy: -332.809 where: short stacking energy: -157.702 Base-Backbone interact. energy: -0.606 local terms energy: -144.748033 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -458.811902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.811902 (E_RNA) where: Base-Base interactions energy: -311.667 where: short stacking energy: -135.197 Base-Backbone interact. energy: -0.122 local terms energy: -147.022439 where: bonds (distance) C4'-P energy: -24.636 bonds (distance) P-C4' energy: -26.169 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -38.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -413.051163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.051163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.051163 (E_RNA) where: Base-Base interactions energy: -285.258 where: short stacking energy: -117.473 Base-Backbone interact. energy: -0.470 local terms energy: -127.323117 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -25.747 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: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -454.651934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.651934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.651934 (E_RNA) where: Base-Base interactions energy: -330.668 where: short stacking energy: -136.690 Base-Backbone interact. energy: -0.372 local terms energy: -123.611749 where: bonds (distance) C4'-P energy: -22.033 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -22.202 tors. eta vs tors. theta energy: -35.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -292.777174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.777174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.777174 (E_RNA) where: Base-Base interactions energy: -185.493 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.525 local terms energy: -106.759552 where: bonds (distance) C4'-P energy: -21.202 bonds (distance) P-C4' energy: -31.311 flat angles C4'-P-C4' energy: -21.757 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -13.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -593.664430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.664430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.664430 (E_RNA) where: Base-Base interactions energy: -414.533 where: short stacking energy: -174.246 Base-Backbone interact. energy: -0.042 local terms energy: -179.088827 where: bonds (distance) C4'-P energy: -31.770 bonds (distance) P-C4' energy: -37.199 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -26.372 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -579.638053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.638053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.638053 (E_RNA) where: Base-Base interactions energy: -417.967 where: short stacking energy: -179.724 Base-Backbone interact. energy: -0.206 local terms energy: -161.465572 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -51.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -569.857015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.857015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.857015 (E_RNA) where: Base-Base interactions energy: -406.065 where: short stacking energy: -164.739 Base-Backbone interact. energy: -0.810 local terms energy: -162.981582 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -38.205 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -46.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -548.073339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.073339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.073339 (E_RNA) where: Base-Base interactions energy: -376.578 where: short stacking energy: -165.808 Base-Backbone interact. energy: -0.583 local terms energy: -170.911729 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -39.876 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -42.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -515.377722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.377722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.377722 (E_RNA) where: Base-Base interactions energy: -373.167 where: short stacking energy: -158.431 Base-Backbone interact. energy: -1.597 local terms energy: -140.613712 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -24.744 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -45.925 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: 1 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -486.225094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.225094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.225094 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -139.557 Base-Backbone interact. energy: 1.864 local terms energy: -150.886205 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -38.027 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: 9 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -456.913745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.913745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.913745 (E_RNA) where: Base-Base interactions energy: -316.392 where: short stacking energy: -134.402 Base-Backbone interact. energy: -1.278 local terms energy: -139.243000 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -20.606 flat angles C4'-P-C4' energy: -34.690 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -467.414897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.414897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.414897 (E_RNA) where: Base-Base interactions energy: -332.262 where: short stacking energy: -142.158 Base-Backbone interact. energy: -0.260 local terms energy: -134.893663 where: bonds (distance) C4'-P energy: -26.610 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -20.249 tors. eta vs tors. theta energy: -30.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -386.925759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.925759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.925759 (E_RNA) where: Base-Base interactions energy: -271.130 where: short stacking energy: -113.457 Base-Backbone interact. energy: 0.177 local terms energy: -115.972293 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -24.483 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -23.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -288.263183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.263183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.263183 (E_RNA) where: Base-Base interactions energy: -177.137 where: short stacking energy: -82.932 Base-Backbone interact. energy: 2.238 local terms energy: -113.364249 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -18.720 tors. eta vs tors. theta energy: -11.816 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: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -591.471085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.471085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.471085 (E_RNA) where: Base-Base interactions energy: -417.147 where: short stacking energy: -185.733 Base-Backbone interact. energy: 2.082 local terms energy: -176.406344 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -574.671060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.671060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671060 (E_RNA) where: Base-Base interactions energy: -394.035 where: short stacking energy: -160.746 Base-Backbone interact. energy: -0.048 local terms energy: -180.587599 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -33.299 flat angles C4'-P-C4' energy: -39.538 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -49.008 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: 5 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -571.590615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.590615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.590615 (E_RNA) where: Base-Base interactions energy: -403.181 where: short stacking energy: -161.446 Base-Backbone interact. energy: 0.192 local terms energy: -168.600987 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -44.130 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: 4, replica: 2 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -542.193249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.193249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.193249 (E_RNA) where: Base-Base interactions energy: -379.837 where: short stacking energy: -169.764 Base-Backbone interact. energy: -0.266 local terms energy: -162.089842 where: bonds (distance) C4'-P energy: -29.685 bonds (distance) P-C4' energy: -31.754 flat angles C4'-P-C4' energy: -32.357 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -46.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -525.610063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.610063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.610063 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -158.500 Base-Backbone interact. energy: -0.630 local terms energy: -156.688668 where: bonds (distance) C4'-P energy: -29.114 bonds (distance) P-C4' energy: -34.101 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -42.915 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: 374 Temperature: 1.150000 Total energy: -486.613187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.613187 (E_RNA) where: Base-Base interactions energy: -339.965 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.389 local terms energy: -146.258481 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -41.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -449.755935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.755935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.755935 (E_RNA) where: Base-Base interactions energy: -303.365 where: short stacking energy: -134.140 Base-Backbone interact. energy: -0.353 local terms energy: -146.037653 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -467.624589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.624589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.624589 (E_RNA) where: Base-Base interactions energy: -318.566 where: short stacking energy: -128.718 Base-Backbone interact. energy: -0.003 local terms energy: -149.055510 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -31.632 flat angles C4'-P-C4' energy: -33.855 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -32.962 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: 6 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -348.383877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383877 (E_RNA) where: Base-Base interactions energy: -222.300 where: short stacking energy: -90.069 Base-Backbone interact. energy: -0.668 local terms energy: -125.415685 where: bonds (distance) C4'-P energy: -29.789 bonds (distance) P-C4' energy: -27.424 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -19.014 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: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -272.026088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.026088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.026088 (E_RNA) where: Base-Base interactions energy: -158.889 where: short stacking energy: -74.065 Base-Backbone interact. energy: 1.569 local terms energy: -114.706157 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -26.724 flat angles C4'-P-C4' energy: -27.980 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -12.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -604.070107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.070107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.070107 (E_RNA) where: Base-Base interactions energy: -420.577 where: short stacking energy: -182.399 Base-Backbone interact. energy: -0.906 local terms energy: -182.586823 where: bonds (distance) C4'-P energy: -33.208 bonds (distance) P-C4' energy: -37.188 flat angles C4'-P-C4' energy: -35.145 flat angles P-C4'-P energy: -27.883 tors. eta vs tors. theta energy: -49.162 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: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -589.831547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.831547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.831547 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -181.122 Base-Backbone interact. energy: -0.478 local terms energy: -170.626940 where: bonds (distance) C4'-P energy: -29.545 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -37.718 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -48.960 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: 3, replica: 5 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -552.757791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.757791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.757791 (E_RNA) where: Base-Base interactions energy: -407.716 where: short stacking energy: -161.842 Base-Backbone interact. energy: 1.631 local terms energy: -146.672528 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -532.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.059237 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -165.934 Base-Backbone interact. energy: 0.269 local terms energy: -152.395220 where: bonds (distance) C4'-P energy: -27.744 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -18.534 tors. eta vs tors. theta energy: -44.834 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: 5, replica: 2 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -541.365913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.365913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.365913 (E_RNA) where: Base-Base interactions energy: -390.432 where: short stacking energy: -153.437 Base-Backbone interact. energy: -0.615 local terms energy: -150.319351 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -26.664 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -45.577 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -481.674952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.674952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.674952 (E_RNA) where: Base-Base interactions energy: -322.513 where: short stacking energy: -143.584 Base-Backbone interact. energy: -0.303 local terms energy: -158.858237 where: bonds (distance) C4'-P energy: -27.052 bonds (distance) P-C4' energy: -31.721 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -24.240 tors. eta vs tors. theta energy: -44.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -469.625527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.625527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.625527 (E_RNA) where: Base-Base interactions energy: -315.728 where: short stacking energy: -137.882 Base-Backbone interact. energy: -0.214 local terms energy: -153.682953 where: bonds (distance) C4'-P energy: -30.290 bonds (distance) P-C4' energy: -37.225 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -36.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -477.362368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.362368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.362368 (E_RNA) where: Base-Base interactions energy: -339.897 where: short stacking energy: -140.588 Base-Backbone interact. energy: -0.577 local terms energy: -136.888523 where: bonds (distance) C4'-P energy: -19.489 bonds (distance) P-C4' energy: -27.840 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -351.946361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.946361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.946361 (E_RNA) where: Base-Base interactions energy: -229.835 where: short stacking energy: -94.003 Base-Backbone interact. energy: -0.104 local terms energy: -122.007526 where: bonds (distance) C4'-P energy: -31.105 bonds (distance) P-C4' energy: -20.717 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -13.787 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: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -303.050810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.050810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.050810 (E_RNA) where: Base-Base interactions energy: -198.311 where: short stacking energy: -90.902 Base-Backbone interact. energy: -0.002 local terms energy: -104.737919 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -16.354 flat angles P-C4'-P energy: -21.355 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -595.355436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.355436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.355436 (E_RNA) where: Base-Base interactions energy: -416.804 where: short stacking energy: -172.276 Base-Backbone interact. energy: -0.094 local terms energy: -178.457512 where: bonds (distance) C4'-P energy: -32.391 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -36.743 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -50.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -575.254032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.254032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.254032 (E_RNA) where: Base-Base interactions energy: -406.162 where: short stacking energy: -171.700 Base-Backbone interact. energy: -0.063 local terms energy: -169.029242 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -50.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -571.393889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.393889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.393889 (E_RNA) where: Base-Base interactions energy: -402.467 where: short stacking energy: -186.917 Base-Backbone interact. energy: 0.002 local terms energy: -168.928591 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -48.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -546.845693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.845693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.845693 (E_RNA) where: Base-Base interactions energy: -397.803 where: short stacking energy: -167.775 Base-Backbone interact. energy: 0.594 local terms energy: -149.636709 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -47.431 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: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -553.761280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.761280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.761280 (E_RNA) where: Base-Base interactions energy: -385.780 where: short stacking energy: -179.086 Base-Backbone interact. energy: -0.520 local terms energy: -167.461171 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.107 flat angles C4'-P-C4' energy: -37.570 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -53.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -482.786813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.786813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.786813 (E_RNA) where: Base-Base interactions energy: -340.910 where: short stacking energy: -155.615 Base-Backbone interact. energy: 1.550 local terms energy: -143.427172 where: bonds (distance) C4'-P energy: -23.061 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -34.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -492.196291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.196291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.196291 (E_RNA) where: Base-Base interactions energy: -347.651 where: short stacking energy: -140.899 Base-Backbone interact. energy: -1.234 local terms energy: -143.310981 where: bonds (distance) C4'-P energy: -19.293 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -44.405 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -439.832008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.832008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.832008 (E_RNA) where: Base-Base interactions energy: -300.631 where: short stacking energy: -125.592 Base-Backbone interact. energy: -0.142 local terms energy: -139.058982 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -30.548 flat angles P-C4'-P energy: -14.456 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -361.539424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.539424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.539424 (E_RNA) where: Base-Base interactions energy: -252.631 where: short stacking energy: -97.118 Base-Backbone interact. energy: -0.418 local terms energy: -108.490657 where: bonds (distance) C4'-P energy: -23.157 bonds (distance) P-C4' energy: -22.599 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.706 tors. eta vs tors. theta energy: -15.954 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: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -295.472849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.472849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.472849 (E_RNA) where: Base-Base interactions energy: -177.090 where: short stacking energy: -78.538 Base-Backbone interact. energy: -0.699 local terms energy: -117.683538 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -28.020 flat angles C4'-P-C4' energy: -28.777 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -13.781 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: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -593.718131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.718131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.718131 (E_RNA) where: Base-Base interactions energy: -411.246 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.156 local terms energy: -182.315413 where: bonds (distance) C4'-P energy: -36.611 bonds (distance) P-C4' energy: -31.898 flat angles C4'-P-C4' energy: -39.522 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -569.015672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.015672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.015672 (E_RNA) where: Base-Base interactions energy: -408.439 where: short stacking energy: -181.592 Base-Backbone interact. energy: -1.782 local terms energy: -158.794796 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -22.542 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -25.984 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -549.305353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.305353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.305353 (E_RNA) where: Base-Base interactions energy: -389.514 where: short stacking energy: -173.277 Base-Backbone interact. energy: -0.053 local terms energy: -159.738559 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -43.416 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: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -561.833289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.833289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.833289 (E_RNA) where: Base-Base interactions energy: -385.498 where: short stacking energy: -175.192 Base-Backbone interact. energy: -0.244 local terms energy: -176.090470 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -36.137 flat angles C4'-P-C4' energy: -36.383 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -52.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -537.519716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519716 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -148.428 Base-Backbone interact. energy: -0.605 local terms energy: -161.385746 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -36.157 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -41.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -508.216002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.216002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216002 (E_RNA) where: Base-Base interactions energy: -347.597 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.937 local terms energy: -159.681865 where: bonds (distance) C4'-P energy: -31.296 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -39.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -471.495219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.495219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.495219 (E_RNA) where: Base-Base interactions energy: -332.883 where: short stacking energy: -137.813 Base-Backbone interact. energy: -0.539 local terms energy: -138.072608 where: bonds (distance) C4'-P energy: -23.171 bonds (distance) P-C4' energy: -22.641 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -36.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -453.228444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.228444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.228444 (E_RNA) where: Base-Base interactions energy: -313.992 where: short stacking energy: -129.845 Base-Backbone interact. energy: 0.159 local terms energy: -139.395442 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -35.615 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -33.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -335.407879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.407879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.407879 (E_RNA) where: Base-Base interactions energy: -224.375 where: short stacking energy: -89.358 Base-Backbone interact. energy: 2.219 local terms energy: -113.251330 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -31.108 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -13.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -303.843392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.843392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.843392 (E_RNA) where: Base-Base interactions energy: -191.404 where: short stacking energy: -93.130 Base-Backbone interact. energy: -1.576 local terms energy: -110.863503 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -18.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -587.334010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.334010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.334010 (E_RNA) where: Base-Base interactions energy: -417.593 where: short stacking energy: -177.714 Base-Backbone interact. energy: -1.354 local terms energy: -168.387066 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -36.046 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -27.439 tors. eta vs tors. theta energy: -44.927 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: 3 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -601.801287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.801287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.801287 (E_RNA) where: Base-Base interactions energy: -432.351 where: short stacking energy: -184.305 Base-Backbone interact. energy: -0.373 local terms energy: -169.077143 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -36.227 flat angles P-C4'-P energy: -26.412 tors. eta vs tors. theta energy: -51.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -552.659137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.659137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.659137 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -169.340 Base-Backbone interact. energy: -1.155 local terms energy: -157.516421 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -35.090 flat angles P-C4'-P energy: -26.833 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -554.719137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.719137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.719137 (E_RNA) where: Base-Base interactions energy: -392.759 where: short stacking energy: -170.161 Base-Backbone interact. energy: -0.939 local terms energy: -161.021031 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -540.081151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.081151 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.038 local terms energy: -162.286454 where: bonds (distance) C4'-P energy: -29.251 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -46.051 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: 9 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -483.206962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.206962 (E_RNA) where: Base-Base interactions energy: -330.981 where: short stacking energy: -129.113 Base-Backbone interact. energy: -0.362 local terms energy: -151.864454 where: bonds (distance) C4'-P energy: -29.209 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -464.334250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.334250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.334250 (E_RNA) where: Base-Base interactions energy: -321.264 where: short stacking energy: -135.968 Base-Backbone interact. energy: -0.142 local terms energy: -142.928051 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -446.478592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.478592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.478592 (E_RNA) where: Base-Base interactions energy: -307.689 where: short stacking energy: -140.808 Base-Backbone interact. energy: -0.266 local terms energy: -138.524185 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -35.514 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -19.840 tors. eta vs tors. theta energy: -34.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -287.889959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.889959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.889959 (E_RNA) where: Base-Base interactions energy: -197.794 where: short stacking energy: -82.646 Base-Backbone interact. energy: -0.356 local terms energy: -89.739852 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -8.524 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -15.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -310.821665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.821665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.821665 (E_RNA) where: Base-Base interactions energy: -198.202 where: short stacking energy: -80.641 Base-Backbone interact. energy: 0.916 local terms energy: -113.535217 where: bonds (distance) C4'-P energy: -28.049 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -13.913 tors. eta vs tors. theta energy: -20.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -584.540858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540858 (E_RNA) where: Base-Base interactions energy: -410.544 where: short stacking energy: -174.302 Base-Backbone interact. energy: -0.605 local terms energy: -173.391675 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -49.918 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: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -584.276368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.276368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.276368 (E_RNA) where: Base-Base interactions energy: -413.257 where: short stacking energy: -167.660 Base-Backbone interact. energy: -0.297 local terms energy: -170.722346 where: bonds (distance) C4'-P energy: -27.245 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -48.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -553.776610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.776610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.776610 (E_RNA) where: Base-Base interactions energy: -389.517 where: short stacking energy: -170.194 Base-Backbone interact. energy: -0.735 local terms energy: -163.524496 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -27.029 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -50.814 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: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -531.361426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.361426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.361426 (E_RNA) where: Base-Base interactions energy: -368.978 where: short stacking energy: -159.860 Base-Backbone interact. energy: -1.777 local terms energy: -160.606769 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -27.745 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -45.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -531.483385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.483385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.483385 (E_RNA) where: Base-Base interactions energy: -379.963 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.495 local terms energy: -151.025865 where: bonds (distance) C4'-P energy: -28.982 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -44.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -474.722638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.722638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.722638 (E_RNA) where: Base-Base interactions energy: -328.919 where: short stacking energy: -135.343 Base-Backbone interact. energy: -0.732 local terms energy: -145.071116 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -33.897 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -36.744 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: 7, replica: 9 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -471.595558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.595558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.595558 (E_RNA) where: Base-Base interactions energy: -327.850 where: short stacking energy: -138.401 Base-Backbone interact. energy: -0.313 local terms energy: -143.432592 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -26.333 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -15.400 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -392.803593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.803593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.803593 (E_RNA) where: Base-Base interactions energy: -271.322 where: short stacking energy: -113.270 Base-Backbone interact. energy: -2.206 local terms energy: -119.275860 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -22.506 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -16.738 tors. eta vs tors. theta energy: -29.882 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: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -319.518773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.518773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.518773 (E_RNA) where: Base-Base interactions energy: -202.437 where: short stacking energy: -105.835 Base-Backbone interact. energy: -1.101 local terms energy: -115.980016 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -20.956 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -22.870 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: 6 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -303.473199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.473199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.473199 (E_RNA) where: Base-Base interactions energy: -192.949 where: short stacking energy: -81.910 Base-Backbone interact. energy: -0.687 local terms energy: -109.837066 where: bonds (distance) C4'-P energy: -31.002 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -18.687 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -582.896422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.896422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.896422 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -182.118 Base-Backbone interact. energy: -1.725 local terms energy: -173.399822 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -30.459 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -28.270 tors. eta vs tors. theta energy: -49.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -585.789550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.789550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.789550 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.543 local terms energy: -175.092004 where: bonds (distance) C4'-P energy: -33.155 bonds (distance) P-C4' energy: -30.384 flat angles C4'-P-C4' energy: -39.218 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -44.285 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -563.224826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.224826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.224826 (E_RNA) where: Base-Base interactions energy: -403.773 where: short stacking energy: -175.343 Base-Backbone interact. energy: -0.101 local terms energy: -159.350802 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -36.655 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -47.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -545.233017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.233017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.233017 (E_RNA) where: Base-Base interactions energy: -381.385 where: short stacking energy: -170.994 Base-Backbone interact. energy: 1.969 local terms energy: -165.816662 where: bonds (distance) C4'-P energy: -34.797 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -37.161 flat angles P-C4'-P energy: -19.180 tors. eta vs tors. theta energy: -45.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -545.292150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.292150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.292150 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -163.338 Base-Backbone interact. energy: -0.598 local terms energy: -164.926647 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -47.521 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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -483.996884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.996884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.996884 (E_RNA) where: Base-Base interactions energy: -335.444 where: short stacking energy: -142.717 Base-Backbone interact. energy: 0.045 local terms energy: -148.597854 where: bonds (distance) C4'-P energy: -25.085 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -40.461 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: 7, replica: 9 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -475.723514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.723514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.723514 (E_RNA) where: Base-Base interactions energy: -347.256 where: short stacking energy: -155.045 Base-Backbone interact. energy: -0.246 local terms energy: -128.221345 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -24.435 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -39.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -386.573466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.573466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.573466 (E_RNA) where: Base-Base interactions energy: -245.338 where: short stacking energy: -109.482 Base-Backbone interact. energy: 0.218 local terms energy: -141.453567 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -28.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -301.564043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.564043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.564043 (E_RNA) where: Base-Base interactions energy: -187.840 where: short stacking energy: -88.773 Base-Backbone interact. energy: -0.740 local terms energy: -112.984303 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -10.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -305.880134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.880134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.880134 (E_RNA) where: Base-Base interactions energy: -186.353 where: short stacking energy: -88.931 Base-Backbone interact. energy: -0.372 local terms energy: -119.155281 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -32.097 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -17.120 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -586.507317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.507317 (E_RNA) where: Base-Base interactions energy: -418.369 where: short stacking energy: -188.700 Base-Backbone interact. energy: -0.010 local terms energy: -168.128189 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -38.325 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -605.574572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.574572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.574572 (E_RNA) where: Base-Base interactions energy: -440.514 where: short stacking energy: -186.376 Base-Backbone interact. energy: -0.114 local terms energy: -164.947043 where: bonds (distance) C4'-P energy: -28.889 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -39.099 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -48.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -573.525603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.525603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.525603 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -170.508 Base-Backbone interact. energy: -1.377 local terms energy: -161.266231 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -30.837 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -44.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -569.733506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.733506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.733506 (E_RNA) where: Base-Base interactions energy: -387.216 where: short stacking energy: -162.904 Base-Backbone interact. energy: -0.065 local terms energy: -182.452424 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -36.409 flat angles C4'-P-C4' energy: -36.375 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -533.728871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.728871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.728871 (E_RNA) where: Base-Base interactions energy: -381.332 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.569 local terms energy: -151.827588 where: bonds (distance) C4'-P energy: -26.337 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -31.752 flat angles P-C4'-P energy: -22.191 tors. eta vs tors. theta energy: -41.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -477.222591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.222591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.222591 (E_RNA) where: Base-Base interactions energy: -332.602 where: short stacking energy: -144.053 Base-Backbone interact. energy: 0.008 local terms energy: -144.628469 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -31.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -469.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.282580 (E_RNA) where: Base-Base interactions energy: -323.059 where: short stacking energy: -137.929 Base-Backbone interact. energy: -0.112 local terms energy: -146.111572 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -32.394 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -36.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -403.740828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.740828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.740828 (E_RNA) where: Base-Base interactions energy: -268.736 where: short stacking energy: -119.381 Base-Backbone interact. energy: 0.267 local terms energy: -135.271528 where: bonds (distance) C4'-P energy: -26.879 bonds (distance) P-C4' energy: -34.968 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -26.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -342.087638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.087638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.087638 (E_RNA) where: Base-Base interactions energy: -225.549 where: short stacking energy: -97.451 Base-Backbone interact. energy: -0.752 local terms energy: -115.785822 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.146 flat angles C4'-P-C4' energy: -23.531 flat angles P-C4'-P energy: -25.000 tors. eta vs tors. theta energy: -22.779 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: 10, replica: 10 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -308.392055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.392055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.392055 (E_RNA) where: Base-Base interactions energy: -204.839 where: short stacking energy: -89.651 Base-Backbone interact. energy: -2.013 local terms energy: -101.539558 where: bonds (distance) C4'-P energy: -32.134 bonds (distance) P-C4' energy: -17.570 flat angles C4'-P-C4' energy: -13.902 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -17.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -602.171016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.171016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.171016 (E_RNA) where: Base-Base interactions energy: -433.684 where: short stacking energy: -179.436 Base-Backbone interact. energy: 0.777 local terms energy: -169.264555 where: bonds (distance) C4'-P energy: -35.149 bonds (distance) P-C4' energy: -24.829 flat angles C4'-P-C4' energy: -39.096 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -47.346 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: 2 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -593.220269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.220269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.220269 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -179.483 Base-Backbone interact. energy: -0.856 local terms energy: -173.417543 where: bonds (distance) C4'-P energy: -30.825 bonds (distance) P-C4' energy: -32.961 flat angles C4'-P-C4' energy: -34.784 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -49.711 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: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -588.144195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.144195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.144195 (E_RNA) where: Base-Base interactions energy: -410.113 where: short stacking energy: -183.441 Base-Backbone interact. energy: -0.001 local terms energy: -178.029450 where: bonds (distance) C4'-P energy: -31.171 bonds (distance) P-C4' energy: -31.716 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -25.503 tors. eta vs tors. theta energy: -52.212 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: 5 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -561.018056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.018056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.018056 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -175.438 Base-Backbone interact. energy: 2.642 local terms energy: -157.107806 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -18.328 tors. eta vs tors. theta energy: -47.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -525.646749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.646749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.646749 (E_RNA) where: Base-Base interactions energy: -382.552 where: short stacking energy: -159.053 Base-Backbone interact. energy: -0.473 local terms energy: -142.621929 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -31.857 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -41.359 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: 1 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -466.815622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.815622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.815622 (E_RNA) where: Base-Base interactions energy: -325.110 where: short stacking energy: -141.675 Base-Backbone interact. energy: -0.142 local terms energy: -141.563522 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -39.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -467.780351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.780351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.780351 (E_RNA) where: Base-Base interactions energy: -323.043 where: short stacking energy: -143.627 Base-Backbone interact. energy: 0.536 local terms energy: -145.272962 where: bonds (distance) C4'-P energy: -27.875 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -37.997 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -420.479649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.479649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.479649 (E_RNA) where: Base-Base interactions energy: -281.311 where: short stacking energy: -122.391 Base-Backbone interact. energy: -0.570 local terms energy: -138.597868 where: bonds (distance) C4'-P energy: -22.831 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.048 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -31.291 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: 6 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -357.671246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.671246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.671246 (E_RNA) where: Base-Base interactions energy: -233.183 where: short stacking energy: -102.883 Base-Backbone interact. energy: 0.429 local terms energy: -124.917065 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -30.015 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -17.297 tors. eta vs tors. theta energy: -23.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -316.493314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.493314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.493314 (E_RNA) where: Base-Base interactions energy: -208.274 where: short stacking energy: -93.139 Base-Backbone interact. energy: -0.416 local terms energy: -107.803668 where: bonds (distance) C4'-P energy: -15.149 bonds (distance) P-C4' energy: -36.210 flat angles C4'-P-C4' energy: -23.803 flat angles P-C4'-P energy: -14.957 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -608.295522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.295522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.295522 (E_RNA) where: Base-Base interactions energy: -429.856 where: short stacking energy: -175.052 Base-Backbone interact. energy: -0.921 local terms energy: -177.518765 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -32.983 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -24.193 tors. eta vs tors. theta energy: -49.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -571.246683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.246683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.246683 (E_RNA) where: Base-Base interactions energy: -399.323 where: short stacking energy: -178.126 Base-Backbone interact. energy: -0.067 local terms energy: -171.857267 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -31.743 flat angles C4'-P-C4' energy: -38.952 flat angles P-C4'-P energy: -24.695 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -567.409253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.409253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.409253 (E_RNA) where: Base-Base interactions energy: -390.341 where: short stacking energy: -177.877 Base-Backbone interact. energy: -0.006 local terms energy: -177.061893 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -35.502 flat angles C4'-P-C4' energy: -33.269 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -52.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -551.827538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.827538 (E_RNA) where: Base-Base interactions energy: -388.409 where: short stacking energy: -163.148 Base-Backbone interact. energy: -0.795 local terms energy: -162.623711 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -38.581 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -42.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -524.394957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.394957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.394957 (E_RNA) where: Base-Base interactions energy: -369.495 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.258 local terms energy: -154.641715 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -28.349 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -25.820 tors. eta vs tors. theta energy: -38.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -474.651561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.651561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.651561 (E_RNA) where: Base-Base interactions energy: -327.366 where: short stacking energy: -145.305 Base-Backbone interact. energy: -1.465 local terms energy: -145.820309 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -34.937 flat angles C4'-P-C4' energy: -24.938 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -41.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -457.935496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.935496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.935496 (E_RNA) where: Base-Base interactions energy: -327.077 where: short stacking energy: -132.105 Base-Backbone interact. energy: 1.099 local terms energy: -131.957142 where: bonds (distance) C4'-P energy: -9.985 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -35.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -423.750179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.750179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.750179 (E_RNA) where: Base-Base interactions energy: -301.640 where: short stacking energy: -111.734 Base-Backbone interact. energy: -0.214 local terms energy: -121.896500 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -26.141 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -28.332 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: 6 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -413.219548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.219548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.219548 (E_RNA) where: Base-Base interactions energy: -273.710 where: short stacking energy: -120.557 Base-Backbone interact. energy: -0.299 local terms energy: -139.210722 where: bonds (distance) C4'-P energy: -22.102 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -20.596 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -323.142737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.142737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.142737 (E_RNA) where: Base-Base interactions energy: -209.494 where: short stacking energy: -89.798 Base-Backbone interact. energy: -1.346 local terms energy: -112.302597 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -16.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -604.013944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.013944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.013944 (E_RNA) where: Base-Base interactions energy: -432.039 where: short stacking energy: -185.970 Base-Backbone interact. energy: -0.832 local terms energy: -171.142496 where: bonds (distance) C4'-P energy: -29.172 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.514 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: 2 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -580.379867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.379867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.379867 (E_RNA) where: Base-Base interactions energy: -413.716 where: short stacking energy: -169.886 Base-Backbone interact. energy: -0.031 local terms energy: -166.633381 where: bonds (distance) C4'-P energy: -23.430 bonds (distance) P-C4' energy: -36.384 flat angles C4'-P-C4' energy: -33.730 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -46.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -582.989157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.989157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.989157 (E_RNA) where: Base-Base interactions energy: -406.902 where: short stacking energy: -175.881 Base-Backbone interact. energy: 0.318 local terms energy: -176.404454 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -31.117 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -547.850367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.850367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.850367 (E_RNA) where: Base-Base interactions energy: -378.202 where: short stacking energy: -169.772 Base-Backbone interact. energy: -0.805 local terms energy: -168.843091 where: bonds (distance) C4'-P energy: -26.072 bonds (distance) P-C4' energy: -31.904 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -26.905 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -522.277772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.277772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.277772 (E_RNA) where: Base-Base interactions energy: -369.249 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.075 local terms energy: -152.953413 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -33.698 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -39.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -466.027055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.027055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.027055 (E_RNA) where: Base-Base interactions energy: -311.614 where: short stacking energy: -128.753 Base-Backbone interact. energy: 0.686 local terms energy: -155.099178 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -37.404 flat angles C4'-P-C4' energy: -26.590 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -35.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -435.642162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.642162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.642162 (E_RNA) where: Base-Base interactions energy: -306.441 where: short stacking energy: -125.987 Base-Backbone interact. energy: -0.498 local terms energy: -128.702974 where: bonds (distance) C4'-P energy: -32.171 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -25.288 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -25.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -457.460372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.460372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.460372 (E_RNA) where: Base-Base interactions energy: -325.740 where: short stacking energy: -142.850 Base-Backbone interact. energy: -0.135 local terms energy: -131.585033 where: bonds (distance) C4'-P energy: -22.271 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -31.607 flat angles P-C4'-P energy: -12.939 tors. eta vs tors. theta energy: -41.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -407.664742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.664742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.664742 (E_RNA) where: Base-Base interactions energy: -266.850 where: short stacking energy: -116.167 Base-Backbone interact. energy: -0.307 local terms energy: -140.506933 where: bonds (distance) C4'-P energy: -35.768 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -27.615 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -28.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -341.106688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.106688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.106688 (E_RNA) where: Base-Base interactions energy: -221.531 where: short stacking energy: -105.669 Base-Backbone interact. energy: -0.614 local terms energy: -118.961851 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -10.703 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -596.056781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.056781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.056781 (E_RNA) where: Base-Base interactions energy: -410.824 where: short stacking energy: -179.113 Base-Backbone interact. energy: -2.295 local terms energy: -182.938006 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -35.413 flat angles P-C4'-P energy: -26.982 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -568.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.635068 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -171.478 Base-Backbone interact. energy: -1.756 local terms energy: -170.704066 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -30.099 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -27.559 tors. eta vs tors. theta energy: -45.925 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: 2 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -556.338196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.338196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.338196 (E_RNA) where: Base-Base interactions energy: -390.344 where: short stacking energy: -174.379 Base-Backbone interact. energy: -0.257 local terms energy: -165.736660 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -34.783 flat angles C4'-P-C4' energy: -31.541 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -44.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -539.964033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.964033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.964033 (E_RNA) where: Base-Base interactions energy: -382.568 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.142 local terms energy: -157.254602 where: bonds (distance) C4'-P energy: -20.640 bonds (distance) P-C4' energy: -32.988 flat angles C4'-P-C4' energy: -35.122 flat angles P-C4'-P energy: -23.900 tors. eta vs tors. theta energy: -44.604 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -527.155365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.155365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.155365 (E_RNA) where: Base-Base interactions energy: -369.315 where: short stacking energy: -153.710 Base-Backbone interact. energy: -0.308 local terms energy: -157.531963 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -39.448 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -41.184 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: 6, replica: 9 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -465.001683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.001683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.001683 (E_RNA) where: Base-Base interactions energy: -319.555 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.180 local terms energy: -145.266933 where: bonds (distance) C4'-P energy: -22.340 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.066 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -37.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -404.919978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.919978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.919978 (E_RNA) where: Base-Base interactions energy: -273.234 where: short stacking energy: -107.559 Base-Backbone interact. energy: -1.170 local terms energy: -130.515827 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -31.577 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -23.675 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: 8, replica: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -437.203853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.203853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.203853 (E_RNA) where: Base-Base interactions energy: -308.023 where: short stacking energy: -125.908 Base-Backbone interact. energy: -0.031 local terms energy: -129.150039 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -22.108 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -419.214349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.214349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.214349 (E_RNA) where: Base-Base interactions energy: -268.541 where: short stacking energy: -122.009 Base-Backbone interact. energy: -0.054 local terms energy: -150.619744 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -30.021 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -30.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -366.305992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.305992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.305992 (E_RNA) where: Base-Base interactions energy: -257.662 where: short stacking energy: -111.166 Base-Backbone interact. energy: -0.166 local terms energy: -108.478154 where: bonds (distance) C4'-P energy: -21.426 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -11.754 tors. eta vs tors. theta energy: -21.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -598.910210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.910210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910210 (E_RNA) where: Base-Base interactions energy: -416.155 where: short stacking energy: -189.422 Base-Backbone interact. energy: -0.045 local terms energy: -182.709648 where: bonds (distance) C4'-P energy: -34.667 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -37.153 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -55.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -576.532389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.532389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.532389 (E_RNA) where: Base-Base interactions energy: -401.333 where: short stacking energy: -180.151 Base-Backbone interact. energy: -0.709 local terms energy: -174.490619 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -31.538 flat angles C4'-P-C4' energy: -37.369 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -52.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -557.587824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.587824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.587824 (E_RNA) where: Base-Base interactions energy: -391.040 where: short stacking energy: -166.251 Base-Backbone interact. energy: -1.215 local terms energy: -165.332444 where: bonds (distance) C4'-P energy: -30.661 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -46.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -555.764442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.764442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.764442 (E_RNA) where: Base-Base interactions energy: -407.495 where: short stacking energy: -178.613 Base-Backbone interact. energy: -1.031 local terms energy: -147.238083 where: bonds (distance) C4'-P energy: -15.313 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -26.290 tors. eta vs tors. theta energy: -45.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -522.174174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.174174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.174174 (E_RNA) where: Base-Base interactions energy: -370.832 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.794 local terms energy: -150.547990 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -22.992 flat angles C4'-P-C4' energy: -34.063 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -40.319 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: 6, replica: 9 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -479.823116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.823116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.823116 (E_RNA) where: Base-Base interactions energy: -341.793 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.406 local terms energy: -137.623741 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -15.770 tors. eta vs tors. theta energy: -40.920 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: 1 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -458.074275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.074275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.074275 (E_RNA) where: Base-Base interactions energy: -306.277 where: short stacking energy: -131.198 Base-Backbone interact. energy: -0.166 local terms energy: -151.631488 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -30.369 flat angles C4'-P-C4' energy: -33.801 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -35.967 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: 386 Temperature: 1.250000 Total energy: -395.215038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.215038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.215038 (E_RNA) where: Base-Base interactions energy: -258.632 where: short stacking energy: -94.245 Base-Backbone interact. energy: -0.833 local terms energy: -135.750386 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -32.320 flat angles C4'-P-C4' energy: -18.779 flat angles P-C4'-P energy: -25.526 tors. eta vs tors. theta energy: -28.315 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: 6 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -466.684405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.684405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.684405 (E_RNA) where: Base-Base interactions energy: -323.320 where: short stacking energy: -133.686 Base-Backbone interact. energy: -2.396 local terms energy: -140.969112 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.345 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -325.947303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.947303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.947303 (E_RNA) where: Base-Base interactions energy: -218.894 where: short stacking energy: -104.885 Base-Backbone interact. energy: -0.176 local terms energy: -106.878052 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -19.392 tors. eta vs tors. theta energy: -22.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -590.501206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.501206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.501206 (E_RNA) where: Base-Base interactions energy: -411.904 where: short stacking energy: -187.613 Base-Backbone interact. energy: 0.177 local terms energy: -178.774142 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -55.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -561.653597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.653597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.653597 (E_RNA) where: Base-Base interactions energy: -402.083 where: short stacking energy: -174.734 Base-Backbone interact. energy: 0.163 local terms energy: -159.734006 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -30.517 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -577.921154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.921154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.921154 (E_RNA) where: Base-Base interactions energy: -393.704 where: short stacking energy: -185.833 Base-Backbone interact. energy: -0.417 local terms energy: -183.799789 where: bonds (distance) C4'-P energy: -34.628 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -36.484 flat angles P-C4'-P energy: -28.877 tors. eta vs tors. theta energy: -56.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -534.062593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.062593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.062593 (E_RNA) where: Base-Base interactions energy: -371.888 where: short stacking energy: -155.452 Base-Backbone interact. energy: -1.772 local terms energy: -160.403327 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -33.256 flat angles C4'-P-C4' energy: -36.254 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -35.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -551.214862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.214862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.214862 (E_RNA) where: Base-Base interactions energy: -403.153 where: short stacking energy: -169.892 Base-Backbone interact. energy: 0.200 local terms energy: -148.262075 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -22.829 tors. eta vs tors. theta energy: -46.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -459.692886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.692886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.692886 (E_RNA) where: Base-Base interactions energy: -316.457 where: short stacking energy: -141.295 Base-Backbone interact. energy: -0.262 local terms energy: -142.973546 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -38.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -462.314141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.314141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.314141 (E_RNA) where: Base-Base interactions energy: -314.613 where: short stacking energy: -128.540 Base-Backbone interact. energy: -0.149 local terms energy: -147.551754 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -40.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -490.834340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.834340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.834340 (E_RNA) where: Base-Base interactions energy: -345.397 where: short stacking energy: -141.073 Base-Backbone interact. energy: -0.674 local terms energy: -144.763673 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -35.186 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -42.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -385.465488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.465488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.465488 (E_RNA) where: Base-Base interactions energy: -262.544 where: short stacking energy: -120.043 Base-Backbone interact. energy: -0.210 local terms energy: -122.711707 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -23.476 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -21.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -351.936328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.936328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.936328 (E_RNA) where: Base-Base interactions energy: -226.763 where: short stacking energy: -105.803 Base-Backbone interact. energy: 0.846 local terms energy: -126.018796 where: bonds (distance) C4'-P energy: -30.182 bonds (distance) P-C4' energy: -25.827 flat angles C4'-P-C4' energy: -23.001 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -29.412 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: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -577.580862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.580862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.580862 (E_RNA) where: Base-Base interactions energy: -408.294 where: short stacking energy: -186.015 Base-Backbone interact. energy: -0.252 local terms energy: -169.034542 where: bonds (distance) C4'-P energy: -28.183 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -33.538 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -50.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -563.562817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.562817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.562817 (E_RNA) where: Base-Base interactions energy: -396.099 where: short stacking energy: -173.443 Base-Backbone interact. energy: -0.493 local terms energy: -166.970499 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -35.277 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -27.970 tors. eta vs tors. theta energy: -45.653 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: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -585.677404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.677404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677404 (E_RNA) where: Base-Base interactions energy: -408.775 where: short stacking energy: -184.580 Base-Backbone interact. energy: -0.553 local terms energy: -176.349332 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -38.297 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -532.897314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.897314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.897314 (E_RNA) where: Base-Base interactions energy: -384.952 where: short stacking energy: -158.540 Base-Backbone interact. energy: 0.250 local terms energy: -148.194535 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -29.263 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -44.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -545.526448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.526448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.526448 (E_RNA) where: Base-Base interactions energy: -379.320 where: short stacking energy: -167.336 Base-Backbone interact. energy: -0.750 local terms energy: -165.456596 where: bonds (distance) C4'-P energy: -30.395 bonds (distance) P-C4' energy: -34.786 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -47.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -481.790585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.790585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.790585 (E_RNA) where: Base-Base interactions energy: -336.959 where: short stacking energy: -147.470 Base-Backbone interact. energy: -0.128 local terms energy: -144.704448 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -35.427 flat angles P-C4'-P energy: -14.914 tors. eta vs tors. theta energy: -38.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -510.623975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.623975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.623975 (E_RNA) where: Base-Base interactions energy: -351.971 where: short stacking energy: -157.275 Base-Backbone interact. energy: -0.204 local terms energy: -158.448907 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -43.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -470.936151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.936151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.936151 (E_RNA) where: Base-Base interactions energy: -315.088 where: short stacking energy: -136.746 Base-Backbone interact. energy: -0.082 local terms energy: -155.766304 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -33.934 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -407.047721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.047721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.047721 (E_RNA) where: Base-Base interactions energy: -277.308 where: short stacking energy: -115.989 Base-Backbone interact. energy: -1.059 local terms energy: -128.680694 where: bonds (distance) C4'-P energy: -21.723 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -26.165 flat angles P-C4'-P energy: -22.768 tors. eta vs tors. theta energy: -26.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -342.902537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.902537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.902537 (E_RNA) where: Base-Base interactions energy: -227.898 where: short stacking energy: -106.963 Base-Backbone interact. energy: 1.248 local terms energy: -116.252458 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -16.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -576.818862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.818862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.818862 (E_RNA) where: Base-Base interactions energy: -400.978 where: short stacking energy: -182.652 Base-Backbone interact. energy: -0.324 local terms energy: -175.516173 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -33.383 flat angles C4'-P-C4' energy: -36.020 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -605.008971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.008971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.008971 (E_RNA) where: Base-Base interactions energy: -436.186 where: short stacking energy: -180.009 Base-Backbone interact. energy: -0.491 local terms energy: -168.331134 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -33.837 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -565.703517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.703517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.703517 (E_RNA) where: Base-Base interactions energy: -397.273 where: short stacking energy: -170.167 Base-Backbone interact. energy: -2.003 local terms energy: -166.427188 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -33.326 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -557.570506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.570506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.570506 (E_RNA) where: Base-Base interactions energy: -389.942 where: short stacking energy: -175.062 Base-Backbone interact. energy: -1.021 local terms energy: -166.606792 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -27.318 flat angles C4'-P-C4' energy: -34.514 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -52.881 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: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -510.839434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.839434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.839434 (E_RNA) where: Base-Base interactions energy: -351.407 where: short stacking energy: -145.283 Base-Backbone interact. energy: -2.341 local terms energy: -157.091934 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -28.634 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -522.233926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.233926 (E_RNA) where: Base-Base interactions energy: -368.863 where: short stacking energy: -161.194 Base-Backbone interact. energy: -0.131 local terms energy: -153.239808 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -34.641 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -45.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -452.574770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.574770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.574770 (E_RNA) where: Base-Base interactions energy: -313.033 where: short stacking energy: -127.596 Base-Backbone interact. energy: -0.076 local terms energy: -139.465816 where: bonds (distance) C4'-P energy: -27.019 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -32.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -410.076114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.076114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.076114 (E_RNA) where: Base-Base interactions energy: -282.315 where: short stacking energy: -136.528 Base-Backbone interact. energy: -1.825 local terms energy: -125.936383 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -30.448 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -33.714 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: 9 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -439.035316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.035316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.035316 (E_RNA) where: Base-Base interactions energy: -290.814 where: short stacking energy: -127.751 Base-Backbone interact. energy: -0.349 local terms energy: -147.872204 where: bonds (distance) C4'-P energy: -23.197 bonds (distance) P-C4' energy: -33.056 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -39.261 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: 10, replica: 10 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -339.963679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.963679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.963679 (E_RNA) where: Base-Base interactions energy: -236.320 where: short stacking energy: -96.560 Base-Backbone interact. energy: -0.250 local terms energy: -103.393680 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -25.467 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -14.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -575.846364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.846364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.846364 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -185.170 Base-Backbone interact. energy: -0.063 local terms energy: -178.625282 where: bonds (distance) C4'-P energy: -34.862 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -28.208 tors. eta vs tors. theta energy: -47.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -598.761212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.761212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.761212 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -186.794 Base-Backbone interact. energy: -0.079 local terms energy: -170.201228 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -32.000 flat angles C4'-P-C4' energy: -36.225 flat angles P-C4'-P energy: -18.304 tors. eta vs tors. theta energy: -52.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -566.714095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.714095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.714095 (E_RNA) where: Base-Base interactions energy: -394.668 where: short stacking energy: -177.789 Base-Backbone interact. energy: -0.567 local terms energy: -171.478993 where: bonds (distance) C4'-P energy: -30.327 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -29.355 flat angles P-C4'-P energy: -27.928 tors. eta vs tors. theta energy: -52.826 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: 390 Temperature: 1.050000 Total energy: -554.403999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.403999 (E_RNA) where: Base-Base interactions energy: -388.346 where: short stacking energy: -169.611 Base-Backbone interact. energy: -1.412 local terms energy: -164.645970 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -25.957 tors. eta vs tors. theta energy: -43.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -551.396724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.396724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.396724 (E_RNA) where: Base-Base interactions energy: -378.013 where: short stacking energy: -171.147 Base-Backbone interact. energy: -0.942 local terms energy: -172.441166 where: bonds (distance) C4'-P energy: -29.872 bonds (distance) P-C4' energy: -33.069 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -50.257 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: 390 Temperature: 1.150000 Total energy: -507.122089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.122089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.122089 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.016 local terms energy: -144.538116 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -35.259 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: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -462.787716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.787716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.787716 (E_RNA) where: Base-Base interactions energy: -319.522 where: short stacking energy: -128.205 Base-Backbone interact. energy: -0.122 local terms energy: -143.143949 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -34.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -471.614511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.614511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.614511 (E_RNA) where: Base-Base interactions energy: -322.883 where: short stacking energy: -140.370 Base-Backbone interact. energy: -0.230 local terms energy: -148.501653 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -34.847 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -36.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -451.454582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.454582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.454582 (E_RNA) where: Base-Base interactions energy: -320.500 where: short stacking energy: -131.823 Base-Backbone interact. energy: -0.013 local terms energy: -130.941142 where: bonds (distance) C4'-P energy: -21.205 bonds (distance) P-C4' energy: -25.533 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -16.200 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -324.008183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.008183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.008183 (E_RNA) where: Base-Base interactions energy: -201.994 where: short stacking energy: -99.674 Base-Backbone interact. energy: -2.567 local terms energy: -119.446730 where: bonds (distance) C4'-P energy: -12.004 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -25.591 tors. eta vs tors. theta energy: -18.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -582.639293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.639293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.639293 (E_RNA) where: Base-Base interactions energy: -412.779 where: short stacking energy: -179.073 Base-Backbone interact. energy: -1.262 local terms energy: -168.597950 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -582.630610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.630610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.630610 (E_RNA) where: Base-Base interactions energy: -412.300 where: short stacking energy: -181.279 Base-Backbone interact. energy: -0.161 local terms energy: -170.168811 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -49.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -556.422780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.422780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.422780 (E_RNA) where: Base-Base interactions energy: -394.867 where: short stacking energy: -167.548 Base-Backbone interact. energy: 1.325 local terms energy: -162.880318 where: bonds (distance) C4'-P energy: -28.125 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -45.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -535.083326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.083326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.083326 (E_RNA) where: Base-Base interactions energy: -381.118 where: short stacking energy: -173.274 Base-Backbone interact. energy: -0.567 local terms energy: -153.397660 where: bonds (distance) C4'-P energy: -22.210 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -33.353 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -45.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -556.456077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.456077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.456077 (E_RNA) where: Base-Base interactions energy: -396.800 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.616 local terms energy: -159.040262 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -35.568 flat angles P-C4'-P energy: -22.971 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -510.465772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.465772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.465772 (E_RNA) where: Base-Base interactions energy: -367.731 where: short stacking energy: -154.854 Base-Backbone interact. energy: 0.014 local terms energy: -142.748739 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -25.168 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -45.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -452.578509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.578509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578509 (E_RNA) where: Base-Base interactions energy: -312.199 where: short stacking energy: -122.344 Base-Backbone interact. energy: -0.013 local terms energy: -140.366603 where: bonds (distance) C4'-P energy: -29.167 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -30.703 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: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -483.999053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.999053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.999053 (E_RNA) where: Base-Base interactions energy: -353.338 where: short stacking energy: -143.968 Base-Backbone interact. energy: 3.483 local terms energy: -134.144003 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -437.403566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.403566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.403566 (E_RNA) where: Base-Base interactions energy: -324.610 where: short stacking energy: -130.536 Base-Backbone interact. energy: -0.223 local terms energy: -112.570254 where: bonds (distance) C4'-P energy: -27.363 bonds (distance) P-C4' energy: -21.664 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -4.681 tors. eta vs tors. theta energy: -30.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -300.759980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.759980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.759980 (E_RNA) where: Base-Base interactions energy: -178.994 where: short stacking energy: -90.815 Base-Backbone interact. energy: -0.252 local terms energy: -121.514026 where: bonds (distance) C4'-P energy: -17.864 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -34.497 flat angles P-C4'-P energy: -21.660 tors. eta vs tors. theta energy: -14.969 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -583.279746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.279746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.279746 (E_RNA) where: Base-Base interactions energy: -405.353 where: short stacking energy: -169.882 Base-Backbone interact. energy: -0.028 local terms energy: -177.899077 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -46.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -579.880382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.880382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.880382 (E_RNA) where: Base-Base interactions energy: -404.938 where: short stacking energy: -178.367 Base-Backbone interact. energy: -0.017 local terms energy: -174.925306 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -35.139 flat angles C4'-P-C4' energy: -35.949 flat angles P-C4'-P energy: -22.063 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -547.650571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.650571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.650571 (E_RNA) where: Base-Base interactions energy: -386.332 where: short stacking energy: -166.059 Base-Backbone interact. energy: -1.415 local terms energy: -159.904269 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -39.157 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: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -552.859581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.859581 (E_RNA) where: Base-Base interactions energy: -389.642 where: short stacking energy: -170.554 Base-Backbone interact. energy: -0.082 local terms energy: -163.135447 where: bonds (distance) C4'-P energy: -29.355 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -33.242 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -549.142827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.142827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.142827 (E_RNA) where: Base-Base interactions energy: -384.327 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.038 local terms energy: -164.778192 where: bonds (distance) C4'-P energy: -32.097 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -37.301 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -44.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -528.632495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.632495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.632495 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -162.152 Base-Backbone interact. energy: -0.240 local terms energy: -159.087964 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -26.976 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -496.604568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.604568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.604568 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -156.231 Base-Backbone interact. energy: -0.137 local terms energy: -147.765753 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -23.903 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -447.147409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.147409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.147409 (E_RNA) where: Base-Base interactions energy: -316.566 where: short stacking energy: -131.513 Base-Backbone interact. energy: 0.239 local terms energy: -130.821182 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -32.145 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: 9, replica: 9 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -430.833781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.833781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.833781 (E_RNA) where: Base-Base interactions energy: -296.372 where: short stacking energy: -123.477 Base-Backbone interact. energy: -0.436 local terms energy: -134.025239 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -29.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -303.129450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.129450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.129450 (E_RNA) where: Base-Base interactions energy: -178.183 where: short stacking energy: -95.399 Base-Backbone interact. energy: -0.262 local terms energy: -124.684472 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -26.228 flat angles P-C4'-P energy: -18.911 tors. eta vs tors. theta energy: -25.025 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -590.075886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.075886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.075886 (E_RNA) where: Base-Base interactions energy: -415.122 where: short stacking energy: -172.505 Base-Backbone interact. energy: -0.149 local terms energy: -174.804716 where: bonds (distance) C4'-P energy: -33.454 bonds (distance) P-C4' energy: -33.384 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -45.311 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: 8 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -580.904389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.904389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.904389 (E_RNA) where: Base-Base interactions energy: -415.429 where: short stacking energy: -170.362 Base-Backbone interact. energy: -0.072 local terms energy: -165.403527 where: bonds (distance) C4'-P energy: -30.467 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -49.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -564.248793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.248793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.248793 (E_RNA) where: Base-Base interactions energy: -401.175 where: short stacking energy: -181.800 Base-Backbone interact. energy: -0.582 local terms energy: -162.491587 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -37.502 flat angles P-C4'-P energy: -20.215 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -549.790410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.790410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.790410 (E_RNA) where: Base-Base interactions energy: -386.722 where: short stacking energy: -173.221 Base-Backbone interact. energy: -1.294 local terms energy: -161.773845 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -24.609 tors. eta vs tors. theta energy: -47.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -526.260911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.260911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.260911 (E_RNA) where: Base-Base interactions energy: -370.542 where: short stacking energy: -160.153 Base-Backbone interact. energy: -0.814 local terms energy: -154.905198 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -35.052 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -42.791 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: 6, replica: 4 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -500.628511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.628511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.628511 (E_RNA) where: Base-Base interactions energy: -355.120 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.333 local terms energy: -145.175276 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -488.258276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.258276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.258276 (E_RNA) where: Base-Base interactions energy: -339.656 where: short stacking energy: -139.455 Base-Backbone interact. energy: -0.590 local terms energy: -148.012581 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -28.159 tors. eta vs tors. theta energy: -36.951 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -448.959708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.959708 (E_RNA) where: Base-Base interactions energy: -322.124 where: short stacking energy: -133.730 Base-Backbone interact. energy: 0.854 local terms energy: -127.689970 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -24.800 flat angles P-C4'-P energy: -17.644 tors. eta vs tors. theta energy: -33.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -430.493498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.493498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.493498 (E_RNA) where: Base-Base interactions energy: -304.284 where: short stacking energy: -126.877 Base-Backbone interact. energy: -0.143 local terms energy: -126.066187 where: bonds (distance) C4'-P energy: -17.591 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -23.233 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -32.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -300.805115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.805115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.805115 (E_RNA) where: Base-Base interactions energy: -185.474 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.844 local terms energy: -114.487177 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -30.910 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -10.098 tors. eta vs tors. theta energy: -17.691 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: 1, replica: 8 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -609.228558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.228558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.228558 (E_RNA) where: Base-Base interactions energy: -423.814 where: short stacking energy: -182.700 Base-Backbone interact. energy: 0.234 local terms energy: -185.648414 where: bonds (distance) C4'-P energy: -32.860 bonds (distance) P-C4' energy: -38.083 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -52.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -581.097321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.097321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.097321 (E_RNA) where: Base-Base interactions energy: -410.195 where: short stacking energy: -180.031 Base-Backbone interact. energy: -2.165 local terms energy: -168.736673 where: bonds (distance) C4'-P energy: -29.630 bonds (distance) P-C4' energy: -30.884 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -51.177 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: 5 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -564.695292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.695292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.695292 (E_RNA) where: Base-Base interactions energy: -390.440 where: short stacking energy: -176.753 Base-Backbone interact. energy: -0.061 local terms energy: -174.194368 where: bonds (distance) C4'-P energy: -33.113 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -37.450 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -53.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -539.275678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.275678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.275678 (E_RNA) where: Base-Base interactions energy: -372.515 where: short stacking energy: -163.112 Base-Backbone interact. energy: -0.019 local terms energy: -166.741331 where: bonds (distance) C4'-P energy: -31.815 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -44.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -531.165548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.165548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.165548 (E_RNA) where: Base-Base interactions energy: -376.281 where: short stacking energy: -147.581 Base-Backbone interact. energy: -0.740 local terms energy: -154.144343 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -508.637729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.637729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.637729 (E_RNA) where: Base-Base interactions energy: -354.886 where: short stacking energy: -148.835 Base-Backbone interact. energy: -0.872 local terms energy: -152.878950 where: bonds (distance) C4'-P energy: -22.793 bonds (distance) P-C4' energy: -33.752 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -470.662407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.662407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.662407 (E_RNA) where: Base-Base interactions energy: -334.034 where: short stacking energy: -136.019 Base-Backbone interact. energy: 0.619 local terms energy: -137.247227 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -22.211 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -36.611 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -472.162517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.162517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.162517 (E_RNA) where: Base-Base interactions energy: -327.917 where: short stacking energy: -134.022 Base-Backbone interact. energy: -1.179 local terms energy: -143.067386 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -28.751 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -425.597935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.597935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.597935 (E_RNA) where: Base-Base interactions energy: -291.656 where: short stacking energy: -118.462 Base-Backbone interact. energy: 0.487 local terms energy: -134.428912 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -25.835 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -31.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -282.675219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.675219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.675219 (E_RNA) where: Base-Base interactions energy: -181.201 where: short stacking energy: -80.989 Base-Backbone interact. energy: 0.020 local terms energy: -101.493779 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -17.241 tors. eta vs tors. theta energy: -8.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -612.611312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.611312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.611312 (E_RNA) where: Base-Base interactions energy: -435.372 where: short stacking energy: -183.575 Base-Backbone interact. energy: -1.138 local terms energy: -176.101497 where: bonds (distance) C4'-P energy: -26.732 bonds (distance) P-C4' energy: -28.270 flat angles C4'-P-C4' energy: -38.792 flat angles P-C4'-P energy: -28.551 tors. eta vs tors. theta energy: -53.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -587.642424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.642424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.642424 (E_RNA) where: Base-Base interactions energy: -414.414 where: short stacking energy: -174.073 Base-Backbone interact. energy: -0.159 local terms energy: -173.069429 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -33.889 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -45.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -564.777317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.777317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.777317 (E_RNA) where: Base-Base interactions energy: -393.468 where: short stacking energy: -163.119 Base-Backbone interact. energy: -0.010 local terms energy: -171.299305 where: bonds (distance) C4'-P energy: -35.688 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -37.395 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -44.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -546.471553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.471553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.471553 (E_RNA) where: Base-Base interactions energy: -386.321 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.939 local terms energy: -159.211331 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -33.791 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -48.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -542.293325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.293325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.293325 (E_RNA) where: Base-Base interactions energy: -385.450 where: short stacking energy: -171.439 Base-Backbone interact. energy: -1.290 local terms energy: -155.553419 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -26.123 flat angles C4'-P-C4' energy: -32.766 flat angles P-C4'-P energy: -21.694 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -526.365642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.365642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.365642 (E_RNA) where: Base-Base interactions energy: -369.305 where: short stacking energy: -153.624 Base-Backbone interact. energy: 0.434 local terms energy: -157.495456 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -42.008 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: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -469.042175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.042175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.042175 (E_RNA) where: Base-Base interactions energy: -322.824 where: short stacking energy: -135.639 Base-Backbone interact. energy: -0.187 local terms energy: -146.031624 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -41.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -449.728448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.728448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.728448 (E_RNA) where: Base-Base interactions energy: -306.303 where: short stacking energy: -125.675 Base-Backbone interact. energy: 3.189 local terms energy: -146.614396 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -33.813 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -17.307 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -454.210538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.210538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.210538 (E_RNA) where: Base-Base interactions energy: -335.940 where: short stacking energy: -125.378 Base-Backbone interact. energy: -1.023 local terms energy: -117.247049 where: bonds (distance) C4'-P energy: -25.453 bonds (distance) P-C4' energy: -15.894 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -11.076 tors. eta vs tors. theta energy: -30.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -291.758009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.758009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.758009 (E_RNA) where: Base-Base interactions energy: -183.187 where: short stacking energy: -100.013 Base-Backbone interact. energy: -0.949 local terms energy: -107.622819 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -15.004 tors. eta vs tors. theta energy: -18.132 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: 396 Temperature: 0.900000 Total energy: -611.797917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.797917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.797917 (E_RNA) where: Base-Base interactions energy: -436.156 where: short stacking energy: -180.711 Base-Backbone interact. energy: -0.329 local terms energy: -175.312756 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -38.860 flat angles P-C4'-P energy: -28.204 tors. eta vs tors. theta energy: -48.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -577.633816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.633816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.633816 (E_RNA) where: Base-Base interactions energy: -406.160 where: short stacking energy: -175.277 Base-Backbone interact. energy: 1.898 local terms energy: -173.372353 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -21.637 tors. eta vs tors. theta energy: -51.876 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: 5 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.583076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.583076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.583076 (E_RNA) where: Base-Base interactions energy: -410.528 where: short stacking energy: -181.269 Base-Backbone interact. energy: -0.771 local terms energy: -176.283701 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -49.649 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: 2 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -550.349639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.349639 (E_RNA) where: Base-Base interactions energy: -393.106 where: short stacking energy: -168.516 Base-Backbone interact. energy: -0.347 local terms energy: -156.896598 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -32.558 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -48.682 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: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -518.450318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.450318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.450318 (E_RNA) where: Base-Base interactions energy: -380.464 where: short stacking energy: -156.673 Base-Backbone interact. energy: -0.870 local terms energy: -137.116800 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -32.860 flat angles C4'-P-C4' energy: -22.450 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -39.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -520.590005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.590005 (E_RNA) where: Base-Base interactions energy: -362.836 where: short stacking energy: -147.371 Base-Backbone interact. energy: -1.834 local terms energy: -155.919885 where: bonds (distance) C4'-P energy: -32.468 bonds (distance) P-C4' energy: -30.693 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -42.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -460.248562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.248562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.248562 (E_RNA) where: Base-Base interactions energy: -313.057 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.368 local terms energy: -146.823765 where: bonds (distance) C4'-P energy: -26.609 bonds (distance) P-C4' energy: -28.034 flat angles C4'-P-C4' energy: -31.087 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -37.452 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: 9 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -461.092996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.092996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.092996 (E_RNA) where: Base-Base interactions energy: -318.869 where: short stacking energy: -128.892 Base-Backbone interact. energy: -0.186 local terms energy: -142.038799 where: bonds (distance) C4'-P energy: -32.730 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -29.755 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -455.786562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.786562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.786562 (E_RNA) where: Base-Base interactions energy: -321.785 where: short stacking energy: -129.678 Base-Backbone interact. energy: -0.973 local terms energy: -133.028800 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -25.869 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -31.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -305.551129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.551129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.551129 (E_RNA) where: Base-Base interactions energy: -196.672 where: short stacking energy: -89.227 Base-Backbone interact. energy: -0.240 local terms energy: -108.639570 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -20.958 flat angles P-C4'-P energy: -17.901 tors. eta vs tors. theta energy: -16.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -617.227519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.227519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.227519 (E_RNA) where: Base-Base interactions energy: -434.564 where: short stacking energy: -183.492 Base-Backbone interact. energy: -0.508 local terms energy: -182.155416 where: bonds (distance) C4'-P energy: -32.628 bonds (distance) P-C4' energy: -34.853 flat angles C4'-P-C4' energy: -36.558 flat angles P-C4'-P energy: -26.067 tors. eta vs tors. theta energy: -52.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -596.836941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.836941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.836941 (E_RNA) where: Base-Base interactions energy: -414.337 where: short stacking energy: -190.458 Base-Backbone interact. energy: -1.042 local terms energy: -181.458276 where: bonds (distance) C4'-P energy: -30.786 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -37.048 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -579.003174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.003174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.003174 (E_RNA) where: Base-Base interactions energy: -408.259 where: short stacking energy: -178.084 Base-Backbone interact. energy: -0.402 local terms energy: -170.342313 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -32.564 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -47.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -518.753134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.753134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.753134 (E_RNA) where: Base-Base interactions energy: -372.578 where: short stacking energy: -159.912 Base-Backbone interact. energy: -0.207 local terms energy: -145.968040 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -29.491 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -42.223 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: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -536.665649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.665649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.665649 (E_RNA) where: Base-Base interactions energy: -376.624 where: short stacking energy: -166.716 Base-Backbone interact. energy: -1.660 local terms energy: -158.381965 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.466 tors. eta vs tors. theta energy: -46.231 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: 397 Temperature: 1.150000 Total energy: -514.412677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.412677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.412677 (E_RNA) where: Base-Base interactions energy: -378.335 where: short stacking energy: -159.457 Base-Backbone interact. energy: -0.658 local terms energy: -135.419934 where: bonds (distance) C4'-P energy: -19.965 bonds (distance) P-C4' energy: -19.825 flat angles C4'-P-C4' energy: -31.212 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -41.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -466.440629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.440629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.440629 (E_RNA) where: Base-Base interactions energy: -328.448 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.380 local terms energy: -137.612541 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -24.945 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -41.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -441.851084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.851084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.851084 (E_RNA) where: Base-Base interactions energy: -316.419 where: short stacking energy: -120.071 Base-Backbone interact. energy: -1.552 local terms energy: -123.880095 where: bonds (distance) C4'-P energy: -25.338 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.742 flat angles P-C4'-P energy: -13.759 tors. eta vs tors. theta energy: -28.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -427.683211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.683211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.683211 (E_RNA) where: Base-Base interactions energy: -293.143 where: short stacking energy: -115.706 Base-Backbone interact. energy: -0.176 local terms energy: -134.364460 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -28.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -299.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.461018 (E_RNA) where: Base-Base interactions energy: -182.572 where: short stacking energy: -82.484 Base-Backbone interact. energy: -0.333 local terms energy: -116.556335 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -25.210 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -15.798 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: 398 Temperature: 0.900000 Total energy: -597.616688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.616688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.616688 (E_RNA) where: Base-Base interactions energy: -422.958 where: short stacking energy: -178.730 Base-Backbone interact. energy: -0.575 local terms energy: -174.083656 where: bonds (distance) C4'-P energy: -28.113 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -35.812 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -51.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -585.647381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.647381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.647381 (E_RNA) where: Base-Base interactions energy: -411.405 where: short stacking energy: -168.602 Base-Backbone interact. energy: -0.169 local terms energy: -174.073303 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -36.248 flat angles C4'-P-C4' energy: -31.484 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -48.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -576.888625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.888625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.888625 (E_RNA) where: Base-Base interactions energy: -401.499 where: short stacking energy: -181.222 Base-Backbone interact. energy: -0.123 local terms energy: -175.267277 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -30.562 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -25.838 tors. eta vs tors. theta energy: -51.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -530.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.517920 (E_RNA) where: Base-Base interactions energy: -371.034 where: short stacking energy: -167.270 Base-Backbone interact. energy: -0.600 local terms energy: -158.884206 where: bonds (distance) C4'-P energy: -33.903 bonds (distance) P-C4' energy: -29.971 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -44.279 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: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -534.147294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.147294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147294 (E_RNA) where: Base-Base interactions energy: -373.223 where: short stacking energy: -165.260 Base-Backbone interact. energy: -0.674 local terms energy: -160.251095 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -32.325 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -44.689 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: 2 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -525.994332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.994332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.994332 (E_RNA) where: Base-Base interactions energy: -364.506 where: short stacking energy: -157.908 Base-Backbone interact. energy: -1.723 local terms energy: -159.765343 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -33.233 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -43.110 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -478.222724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.222724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.222724 (E_RNA) where: Base-Base interactions energy: -331.998 where: short stacking energy: -141.698 Base-Backbone interact. energy: -0.202 local terms energy: -146.022562 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -28.534 flat angles C4'-P-C4' energy: -29.032 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -35.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -457.479903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.479903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.479903 (E_RNA) where: Base-Base interactions energy: -324.046 where: short stacking energy: -135.969 Base-Backbone interact. energy: 1.440 local terms energy: -134.873692 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.295 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -36.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -425.538674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.538674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.538674 (E_RNA) where: Base-Base interactions energy: -285.504 where: short stacking energy: -118.630 Base-Backbone interact. energy: -2.036 local terms energy: -137.998967 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -30.515 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -26.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -316.844296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.844296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.844296 (E_RNA) where: Base-Base interactions energy: -201.240 where: short stacking energy: -97.938 Base-Backbone interact. energy: -0.267 local terms energy: -115.337467 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -26.190 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -24.377 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: 8 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -617.151085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.151085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.151085 (E_RNA) where: Base-Base interactions energy: -436.353 where: short stacking energy: -182.183 Base-Backbone interact. energy: -0.855 local terms energy: -179.942595 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -26.874 tors. eta vs tors. theta energy: -52.935 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: 2, replica: 3 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -574.914324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.914324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.914324 (E_RNA) where: Base-Base interactions energy: -401.539 where: short stacking energy: -180.417 Base-Backbone interact. energy: -0.171 local terms energy: -173.203978 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -35.323 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -51.033 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: 5 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -578.897291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.897291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.897291 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -173.248 Base-Backbone interact. energy: -2.208 local terms energy: -173.899021 where: bonds (distance) C4'-P energy: -32.076 bonds (distance) P-C4' energy: -33.418 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -27.450 tors. eta vs tors. theta energy: -48.692 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: 4, replica: 6 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -533.812783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.812783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.812783 (E_RNA) where: Base-Base interactions energy: -376.134 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.540 local terms energy: -157.138660 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -31.683 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -42.835 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: 5, replica: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -511.299472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.299472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.299472 (E_RNA) where: Base-Base interactions energy: -371.671 where: short stacking energy: -154.625 Base-Backbone interact. energy: -1.317 local terms energy: -138.310586 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -17.342 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -41.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -528.322134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.322134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.322134 (E_RNA) where: Base-Base interactions energy: -366.807 where: short stacking energy: -157.042 Base-Backbone interact. energy: 1.331 local terms energy: -162.845712 where: bonds (distance) C4'-P energy: -31.671 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -50.725 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -450.752747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.752747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.752747 (E_RNA) where: Base-Base interactions energy: -311.904 where: short stacking energy: -143.476 Base-Backbone interact. energy: -0.365 local terms energy: -138.484201 where: bonds (distance) C4'-P energy: -29.028 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -33.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -465.199877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.199877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.199877 (E_RNA) where: Base-Base interactions energy: -325.133 where: short stacking energy: -130.613 Base-Backbone interact. energy: -2.706 local terms energy: -137.361152 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -26.712 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -35.922 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: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -426.940940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.940940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.940940 (E_RNA) where: Base-Base interactions energy: -310.009 where: short stacking energy: -115.102 Base-Backbone interact. energy: -0.321 local terms energy: -116.611267 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -30.729 flat angles P-C4'-P energy: -19.020 tors. eta vs tors. theta energy: -18.804 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: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -284.036505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.036505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.036505 (E_RNA) where: Base-Base interactions energy: -175.855 where: short stacking energy: -89.969 Base-Backbone interact. energy: -0.993 local terms energy: -107.188021 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -19.076 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -13.660 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: 400 Temperature: 0.900000 Total energy: -596.607815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.607815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.607815 (E_RNA) where: Base-Base interactions energy: -421.936 where: short stacking energy: -175.149 Base-Backbone interact. energy: -1.167 local terms energy: -173.504161 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -26.775 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -573.437558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.437558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.437558 (E_RNA) where: Base-Base interactions energy: -400.417 where: short stacking energy: -173.981 Base-Backbone interact. energy: 1.588 local terms energy: -174.608979 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -27.728 tors. eta vs tors. theta energy: -50.630 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: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -551.767551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.767551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.767551 (E_RNA) where: Base-Base interactions energy: -391.017 where: short stacking energy: -167.635 Base-Backbone interact. energy: -0.105 local terms energy: -160.646146 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -35.416 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -42.214 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: 5 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -557.883646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.883646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.883646 (E_RNA) where: Base-Base interactions energy: -399.945 where: short stacking energy: -163.314 Base-Backbone interact. energy: 0.104 local terms energy: -158.043346 where: bonds (distance) C4'-P energy: -25.900 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -47.207 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: 2 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -527.706978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.706978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.706978 (E_RNA) where: Base-Base interactions energy: -366.022 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.110 local terms energy: -161.575012 where: bonds (distance) C4'-P energy: -29.421 bonds (distance) P-C4' energy: -32.078 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -24.939 tors. eta vs tors. theta energy: -44.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -517.336842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.336842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.336842 (E_RNA) where: Base-Base interactions energy: -366.409 where: short stacking energy: -158.977 Base-Backbone interact. energy: -1.713 local terms energy: -149.214573 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -25.293 flat angles C4'-P-C4' energy: -27.986 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -467.030769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.030769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.030769 (E_RNA) where: Base-Base interactions energy: -328.298 where: short stacking energy: -141.954 Base-Backbone interact. energy: -0.240 local terms energy: -138.493082 where: bonds (distance) C4'-P energy: -21.008 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -37.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -444.838350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.838350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.838350 (E_RNA) where: Base-Base interactions energy: -303.067 where: short stacking energy: -125.637 Base-Backbone interact. energy: -0.101 local terms energy: -141.669966 where: bonds (distance) C4'-P energy: -29.202 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -30.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -414.677613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.677613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.677613 (E_RNA) where: Base-Base interactions energy: -296.193 where: short stacking energy: -115.391 Base-Backbone interact. energy: 0.201 local terms energy: -118.685664 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -21.902 flat angles P-C4'-P energy: -13.304 tors. eta vs tors. theta energy: -31.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -241.257002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.257002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.257002 (E_RNA) where: Base-Base interactions energy: -138.598 where: short stacking energy: -63.827 Base-Backbone interact. energy: -1.673 local terms energy: -100.986518 where: bonds (distance) C4'-P energy: -28.428 bonds (distance) P-C4' energy: -21.959 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -13.535 tors. eta vs tors. theta energy: -13.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -601.368115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.368115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.368115 (E_RNA) where: Base-Base interactions energy: -426.990 where: short stacking energy: -180.793 Base-Backbone interact. energy: -0.530 local terms energy: -173.848908 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -34.483 flat angles C4'-P-C4' energy: -35.871 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -49.186 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -581.253154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.253154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.253154 (E_RNA) where: Base-Base interactions energy: -404.934 where: short stacking energy: -179.260 Base-Backbone interact. energy: -0.598 local terms energy: -175.721336 where: bonds (distance) C4'-P energy: -30.936 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -28.184 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -571.817820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.817820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.817820 (E_RNA) where: Base-Base interactions energy: -398.113 where: short stacking energy: -172.623 Base-Backbone interact. energy: -0.107 local terms energy: -173.598461 where: bonds (distance) C4'-P energy: -30.379 bonds (distance) P-C4' energy: -34.518 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -548.815200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.815200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.815200 (E_RNA) where: Base-Base interactions energy: -392.057 where: short stacking energy: -171.936 Base-Backbone interact. energy: -1.162 local terms energy: -155.596430 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -31.524 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -46.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -532.433027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.433027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.433027 (E_RNA) where: Base-Base interactions energy: -372.864 where: short stacking energy: -162.764 Base-Backbone interact. energy: 0.596 local terms energy: -160.165143 where: bonds (distance) C4'-P energy: -33.354 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -35.184 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -42.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -514.480767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.480767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.480767 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -159.978 Base-Backbone interact. energy: -0.857 local terms energy: -146.443552 where: bonds (distance) C4'-P energy: -27.459 bonds (distance) P-C4' energy: -28.795 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -41.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -474.793766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793766 (E_RNA) where: Base-Base interactions energy: -336.732 where: short stacking energy: -147.487 Base-Backbone interact. energy: 0.806 local terms energy: -138.867534 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -36.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -423.096838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.096838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.096838 (E_RNA) where: Base-Base interactions energy: -295.288 where: short stacking energy: -113.623 Base-Backbone interact. energy: -0.308 local terms energy: -127.500009 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -27.577 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -30.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -437.106652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.106652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.106652 (E_RNA) where: Base-Base interactions energy: -308.759 where: short stacking energy: -127.398 Base-Backbone interact. energy: -0.307 local terms energy: -128.040730 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -11.696 tors. eta vs tors. theta energy: -27.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -251.265634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.265634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.265634 (E_RNA) where: Base-Base interactions energy: -131.898 where: short stacking energy: -76.562 Base-Backbone interact. energy: -1.615 local terms energy: -117.753017 where: bonds (distance) C4'-P energy: -20.185 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -15.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -603.051820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.051820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.051820 (E_RNA) where: Base-Base interactions energy: -425.505 where: short stacking energy: -176.226 Base-Backbone interact. energy: -0.611 local terms energy: -176.935744 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -35.607 flat angles C4'-P-C4' energy: -36.806 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -47.241 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -574.688994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.688994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.688994 (E_RNA) where: Base-Base interactions energy: -404.289 where: short stacking energy: -184.846 Base-Backbone interact. energy: 1.173 local terms energy: -171.572648 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -38.042 flat angles P-C4'-P energy: -26.170 tors. eta vs tors. theta energy: -50.093 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: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -564.105063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105063 (E_RNA) where: Base-Base interactions energy: -392.612 where: short stacking energy: -179.444 Base-Backbone interact. energy: -0.937 local terms energy: -170.556012 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -32.053 flat angles C4'-P-C4' energy: -34.867 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -49.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -539.224874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.224874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.224874 (E_RNA) where: Base-Base interactions energy: -380.086 where: short stacking energy: -167.316 Base-Backbone interact. energy: -0.360 local terms energy: -158.778710 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -47.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -522.613491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.613491 (E_RNA) where: Base-Base interactions energy: -367.787 where: short stacking energy: -160.363 Base-Backbone interact. energy: 1.141 local terms energy: -155.967081 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -38.295 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -43.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -517.060584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.060584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.060584 (E_RNA) where: Base-Base interactions energy: -372.630 where: short stacking energy: -159.388 Base-Backbone interact. energy: -0.045 local terms energy: -144.384969 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -19.544 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.619 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: 402 Temperature: 1.200000 Total energy: -466.558421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.558421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.558421 (E_RNA) where: Base-Base interactions energy: -329.949 where: short stacking energy: -132.373 Base-Backbone interact. energy: -0.104 local terms energy: -136.505581 where: bonds (distance) C4'-P energy: -31.544 bonds (distance) P-C4' energy: -25.164 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -13.730 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -422.945108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.945108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.945108 (E_RNA) where: Base-Base interactions energy: -293.630 where: short stacking energy: -118.258 Base-Backbone interact. energy: -0.772 local terms energy: -128.543031 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -24.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -438.975947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.975947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.975947 (E_RNA) where: Base-Base interactions energy: -308.472 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.940 local terms energy: -129.564567 where: bonds (distance) C4'-P energy: -25.830 bonds (distance) P-C4' energy: -24.327 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -15.206 tors. eta vs tors. theta energy: -30.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -232.391550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.391550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.391550 (E_RNA) where: Base-Base interactions energy: -133.160 where: short stacking energy: -62.926 Base-Backbone interact. energy: -1.536 local terms energy: -97.695656 where: bonds (distance) C4'-P energy: -28.148 bonds (distance) P-C4' energy: -21.007 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -7.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -602.353917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353917 (E_RNA) where: Base-Base interactions energy: -429.043 where: short stacking energy: -185.037 Base-Backbone interact. energy: -0.166 local terms energy: -173.144751 where: bonds (distance) C4'-P energy: -33.389 bonds (distance) P-C4' energy: -30.936 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -27.812 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -558.271962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.271962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271962 (E_RNA) where: Base-Base interactions energy: -390.478 where: short stacking energy: -160.037 Base-Backbone interact. energy: -0.433 local terms energy: -167.360976 where: bonds (distance) C4'-P energy: -28.313 bonds (distance) P-C4' energy: -35.584 flat angles C4'-P-C4' energy: -38.224 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -558.754052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.754052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.754052 (E_RNA) where: Base-Base interactions energy: -383.422 where: short stacking energy: -166.114 Base-Backbone interact. energy: -1.403 local terms energy: -173.928813 where: bonds (distance) C4'-P energy: -31.904 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -37.968 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -44.224 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: 5 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -546.918272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.918272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.918272 (E_RNA) where: Base-Base interactions energy: -374.833 where: short stacking energy: -168.655 Base-Backbone interact. energy: -1.360 local terms energy: -170.725112 where: bonds (distance) C4'-P energy: -34.465 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -22.587 tors. eta vs tors. theta energy: -49.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -526.107612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.107612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.107612 (E_RNA) where: Base-Base interactions energy: -360.690 where: short stacking energy: -158.214 Base-Backbone interact. energy: -0.244 local terms energy: -165.173868 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -25.827 tors. eta vs tors. theta energy: -42.850 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: 9 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -487.093040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.093040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.093040 (E_RNA) where: Base-Base interactions energy: -338.710 where: short stacking energy: -152.396 Base-Backbone interact. energy: -0.010 local terms energy: -148.372788 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -14.779 tors. eta vs tors. theta energy: -41.150 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: 2 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -522.052338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.052338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052338 (E_RNA) where: Base-Base interactions energy: -354.530 where: short stacking energy: -148.732 Base-Backbone interact. energy: -0.371 local terms energy: -167.151338 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -32.838 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -38.768 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: 1 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -444.877666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.877666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.877666 (E_RNA) where: Base-Base interactions energy: -312.479 where: short stacking energy: -126.533 Base-Backbone interact. energy: -0.994 local terms energy: -131.405521 where: bonds (distance) C4'-P energy: -18.639 bonds (distance) P-C4' energy: -29.623 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -32.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -417.682229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.682229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.682229 (E_RNA) where: Base-Base interactions energy: -291.293 where: short stacking energy: -110.174 Base-Backbone interact. energy: 1.297 local terms energy: -127.686472 where: bonds (distance) C4'-P energy: -27.299 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -29.387 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.161075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.161075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.161075 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -73.565 Base-Backbone interact. energy: 0.083 local terms energy: -97.654467 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -25.192 flat angles P-C4'-P energy: -12.459 tors. eta vs tors. theta energy: -11.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -593.450704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.450704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.450704 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -176.774 Base-Backbone interact. energy: -0.262 local terms energy: -171.604609 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -37.676 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.450 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -562.151497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.151497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.151497 (E_RNA) where: Base-Base interactions energy: -385.017 where: short stacking energy: -172.142 Base-Backbone interact. energy: -0.628 local terms energy: -176.506567 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -34.385 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -560.552868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.552868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.552868 (E_RNA) where: Base-Base interactions energy: -392.001 where: short stacking energy: -178.528 Base-Backbone interact. energy: -0.156 local terms energy: -168.395760 where: bonds (distance) C4'-P energy: -23.356 bonds (distance) P-C4' energy: -35.065 flat angles C4'-P-C4' energy: -36.011 flat angles P-C4'-P energy: -25.281 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -546.890718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.890718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.890718 (E_RNA) where: Base-Base interactions energy: -379.533 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.455 local terms energy: -166.902586 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -27.658 tors. eta vs tors. theta energy: -48.012 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: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -480.703420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.703420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.703420 (E_RNA) where: Base-Base interactions energy: -332.134 where: short stacking energy: -143.943 Base-Backbone interact. energy: -0.596 local terms energy: -147.973239 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.333 flat angles C4'-P-C4' energy: -30.879 flat angles P-C4'-P energy: -19.956 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -523.570611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.570611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.570611 (E_RNA) where: Base-Base interactions energy: -370.126 where: short stacking energy: -162.714 Base-Backbone interact. energy: -0.313 local terms energy: -153.131236 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -23.515 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -22.522 tors. eta vs tors. theta energy: -48.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -516.335211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.335211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.335211 (E_RNA) where: Base-Base interactions energy: -363.328 where: short stacking energy: -155.398 Base-Backbone interact. energy: -0.232 local terms energy: -152.774967 where: bonds (distance) C4'-P energy: -22.730 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -45.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -438.892109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.892109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.892109 (E_RNA) where: Base-Base interactions energy: -311.778 where: short stacking energy: -119.305 Base-Backbone interact. energy: -0.246 local terms energy: -126.867457 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -32.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -361.841288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.841288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.841288 (E_RNA) where: Base-Base interactions energy: -238.550 where: short stacking energy: -93.875 Base-Backbone interact. energy: -0.392 local terms energy: -122.899017 where: bonds (distance) C4'-P energy: -25.264 bonds (distance) P-C4' energy: -35.748 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -17.545 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: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -240.692364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.692364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.692364 (E_RNA) where: Base-Base interactions energy: -129.425 where: short stacking energy: -69.018 Base-Backbone interact. energy: 0.471 local terms energy: -111.737886 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -28.866 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -14.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -604.667184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.667184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.667184 (E_RNA) where: Base-Base interactions energy: -420.604 where: short stacking energy: -176.660 Base-Backbone interact. energy: -1.004 local terms energy: -183.059008 where: bonds (distance) C4'-P energy: -32.710 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -51.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -569.891355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.891355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.891355 (E_RNA) where: Base-Base interactions energy: -400.940 where: short stacking energy: -179.843 Base-Backbone interact. energy: -0.015 local terms energy: -168.936091 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -28.145 flat angles C4'-P-C4' energy: -35.967 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -49.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -547.762387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.762387 (E_RNA) where: Base-Base interactions energy: -382.947 where: short stacking energy: -167.006 Base-Backbone interact. energy: -0.172 local terms energy: -164.643277 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -36.797 flat angles P-C4'-P energy: -23.018 tors. eta vs tors. theta energy: -42.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -542.401491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.401491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.401491 (E_RNA) where: Base-Base interactions energy: -375.652 where: short stacking energy: -166.152 Base-Backbone interact. energy: -0.015 local terms energy: -166.734531 where: bonds (distance) C4'-P energy: -27.218 bonds (distance) P-C4' energy: -32.939 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -46.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -481.984614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.984614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.984614 (E_RNA) where: Base-Base interactions energy: -332.545 where: short stacking energy: -141.307 Base-Backbone interact. energy: -0.205 local terms energy: -149.234378 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -514.829987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.829987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.829987 (E_RNA) where: Base-Base interactions energy: -364.588 where: short stacking energy: -153.351 Base-Backbone interact. energy: 0.007 local terms energy: -150.248558 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -33.203 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -506.441588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.441588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.441588 (E_RNA) where: Base-Base interactions energy: -359.031 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.672 local terms energy: -146.738108 where: bonds (distance) C4'-P energy: -34.416 bonds (distance) P-C4' energy: -26.875 flat angles C4'-P-C4' energy: -29.109 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -40.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -437.641555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.641555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.641555 (E_RNA) where: Base-Base interactions energy: -306.039 where: short stacking energy: -123.991 Base-Backbone interact. energy: 1.068 local terms energy: -132.670571 where: bonds (distance) C4'-P energy: -25.786 bonds (distance) P-C4' energy: -30.215 flat angles C4'-P-C4' energy: -27.602 flat angles P-C4'-P energy: -13.715 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -317.575540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.575540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.575540 (E_RNA) where: Base-Base interactions energy: -217.437 where: short stacking energy: -101.336 Base-Backbone interact. energy: -2.619 local terms energy: -97.519821 where: bonds (distance) C4'-P energy: -12.058 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -17.484 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -20.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -228.087382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.087382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.087382 (E_RNA) where: Base-Base interactions energy: -136.884 where: short stacking energy: -67.374 Base-Backbone interact. energy: -1.525 local terms energy: -89.678651 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -31.351 flat angles C4'-P-C4' energy: -17.847 flat angles P-C4'-P energy: -10.757 tors. eta vs tors. theta energy: -3.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -598.913015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.913015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.913015 (E_RNA) where: Base-Base interactions energy: -426.218 where: short stacking energy: -183.267 Base-Backbone interact. energy: -0.184 local terms energy: -172.511060 where: bonds (distance) C4'-P energy: -32.335 bonds (distance) P-C4' energy: -30.993 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -590.413946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.413946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.413946 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -190.201 Base-Backbone interact. energy: -0.155 local terms energy: -180.304774 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -33.854 flat angles C4'-P-C4' energy: -36.021 flat angles P-C4'-P energy: -24.834 tors. eta vs tors. theta energy: -53.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -562.357769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.357769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.357769 (E_RNA) where: Base-Base interactions energy: -391.476 where: short stacking energy: -180.833 Base-Backbone interact. energy: -0.040 local terms energy: -170.842047 where: bonds (distance) C4'-P energy: -30.241 bonds (distance) P-C4' energy: -32.191 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: -51.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -540.659830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.659830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.659830 (E_RNA) where: Base-Base interactions energy: -369.932 where: short stacking energy: -160.964 Base-Backbone interact. energy: -0.013 local terms energy: -170.714576 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -48.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -506.688209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.688209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.688209 (E_RNA) where: Base-Base interactions energy: -357.801 where: short stacking energy: -154.071 Base-Backbone interact. energy: 0.341 local terms energy: -149.227435 where: bonds (distance) C4'-P energy: -27.914 bonds (distance) P-C4' energy: -30.335 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -525.771341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.771341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.771341 (E_RNA) where: Base-Base interactions energy: -371.227 where: short stacking energy: -153.133 Base-Backbone interact. energy: -0.156 local terms energy: -154.388788 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -18.856 tors. eta vs tors. theta energy: -40.273 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: 406 Temperature: 1.200000 Total energy: -539.678243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.678243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.678243 (E_RNA) where: Base-Base interactions energy: -378.883 where: short stacking energy: -166.397 Base-Backbone interact. energy: -0.040 local terms energy: -160.755072 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -33.340 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -444.060123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.060123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.060123 (E_RNA) where: Base-Base interactions energy: -327.545 where: short stacking energy: -130.969 Base-Backbone interact. energy: 0.414 local terms energy: -116.929231 where: bonds (distance) C4'-P energy: -21.171 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -29.809 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: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -310.855643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.855643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.855643 (E_RNA) where: Base-Base interactions energy: -195.486 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.127 local terms energy: -115.242362 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -13.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -242.006457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.006457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.006457 (E_RNA) where: Base-Base interactions energy: -141.007 where: short stacking energy: -67.500 Base-Backbone interact. energy: -1.017 local terms energy: -99.982383 where: bonds (distance) C4'-P energy: -25.976 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -20.027 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -3.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -600.672403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.672403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.672403 (E_RNA) where: Base-Base interactions energy: -424.095 where: short stacking energy: -180.021 Base-Backbone interact. energy: -0.616 local terms energy: -175.961373 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -32.674 flat angles C4'-P-C4' energy: -33.088 flat angles P-C4'-P energy: -27.089 tors. eta vs tors. theta energy: -51.173 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: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -573.101456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.101456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.101456 (E_RNA) where: Base-Base interactions energy: -399.634 where: short stacking energy: -175.719 Base-Backbone interact. energy: -0.449 local terms energy: -173.018502 where: bonds (distance) C4'-P energy: -33.014 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -35.614 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -559.563222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.563222 (E_RNA) where: Base-Base interactions energy: -393.250 where: short stacking energy: -184.157 Base-Backbone interact. energy: -0.127 local terms energy: -166.186543 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -34.919 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -51.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -525.425916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.425916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.425916 (E_RNA) where: Base-Base interactions energy: -369.750 where: short stacking energy: -161.150 Base-Backbone interact. energy: 0.023 local terms energy: -155.698812 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -44.072 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: 5, replica: 5 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -532.049685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.049685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.049685 (E_RNA) where: Base-Base interactions energy: -375.920 where: short stacking energy: -166.117 Base-Backbone interact. energy: -0.097 local terms energy: -156.033219 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -32.340 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -42.106 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: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -527.848952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.848952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.848952 (E_RNA) where: Base-Base interactions energy: -380.800 where: short stacking energy: -162.826 Base-Backbone interact. energy: -0.984 local terms energy: -146.064931 where: bonds (distance) C4'-P energy: -24.467 bonds (distance) P-C4' energy: -20.790 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -44.462 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: 2 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -514.733439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.733439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.733439 (E_RNA) where: Base-Base interactions energy: -363.814 where: short stacking energy: -163.158 Base-Backbone interact. energy: -0.102 local terms energy: -150.817071 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -25.962 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -49.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -454.509669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.509669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.509669 (E_RNA) where: Base-Base interactions energy: -321.740 where: short stacking energy: -130.538 Base-Backbone interact. energy: -0.107 local terms energy: -132.662662 where: bonds (distance) C4'-P energy: -28.307 bonds (distance) P-C4' energy: -24.647 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -28.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -326.732530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.732530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.732530 (E_RNA) where: Base-Base interactions energy: -220.139 where: short stacking energy: -99.547 Base-Backbone interact. energy: -1.839 local terms energy: -104.754287 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -14.843 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -19.593 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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -240.894647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.894647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.894647 (E_RNA) where: Base-Base interactions energy: -134.821 where: short stacking energy: -80.646 Base-Backbone interact. energy: 0.405 local terms energy: -106.477908 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -11.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -579.630971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.630971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.630971 (E_RNA) where: Base-Base interactions energy: -404.115 where: short stacking energy: -183.535 Base-Backbone interact. energy: -0.106 local terms energy: -175.410490 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -35.235 flat angles C4'-P-C4' energy: -36.821 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -51.659 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: 408 Temperature: 0.950000 Total energy: -592.645004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.645004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.645004 (E_RNA) where: Base-Base interactions energy: -419.743 where: short stacking energy: -167.580 Base-Backbone interact. energy: -0.616 local terms energy: -172.286550 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -46.965 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -570.374811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.374811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.374811 (E_RNA) where: Base-Base interactions energy: -401.130 where: short stacking energy: -178.306 Base-Backbone interact. energy: 1.341 local terms energy: -170.586424 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -37.324 flat angles P-C4'-P energy: -29.624 tors. eta vs tors. theta energy: -49.168 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: 4, replica: 9 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -525.100625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.100625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100625 (E_RNA) where: Base-Base interactions energy: -359.606 where: short stacking energy: -155.164 Base-Backbone interact. energy: -0.888 local terms energy: -164.606956 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.940 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -44.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -525.664212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.664212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.664212 (E_RNA) where: Base-Base interactions energy: -362.168 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.509 local terms energy: -162.987091 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -36.729 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -20.881 tors. eta vs tors. theta energy: -38.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -522.365821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.365821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.365821 (E_RNA) where: Base-Base interactions energy: -377.594 where: short stacking energy: -157.219 Base-Backbone interact. energy: -0.391 local terms energy: -144.380908 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -40.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -514.907634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.907634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.907634 (E_RNA) where: Base-Base interactions energy: -368.983 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.242 local terms energy: -145.683376 where: bonds (distance) C4'-P energy: -23.813 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -44.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -444.973261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.973261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.973261 (E_RNA) where: Base-Base interactions energy: -305.236 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.010 local terms energy: -139.727388 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -35.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -332.915765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.915765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.915765 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -93.724 Base-Backbone interact. energy: -0.173 local terms energy: -114.927414 where: bonds (distance) C4'-P energy: -27.074 bonds (distance) P-C4' energy: -35.412 flat angles C4'-P-C4' energy: -24.817 flat angles P-C4'-P energy: -9.460 tors. eta vs tors. theta energy: -18.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -231.035716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.035716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.035716 (E_RNA) where: Base-Base interactions energy: -141.508 where: short stacking energy: -74.716 Base-Backbone interact. energy: -1.107 local terms energy: -88.420964 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -17.110 flat angles C4'-P-C4' energy: -21.843 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -3.383 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -601.482128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.482128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.482128 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -195.185 Base-Backbone interact. energy: -0.838 local terms energy: -183.809717 where: bonds (distance) C4'-P energy: -33.791 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -35.276 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -54.758 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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -590.278763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.278763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.278763 (E_RNA) where: Base-Base interactions energy: -432.385 where: short stacking energy: -176.052 Base-Backbone interact. energy: -0.306 local terms energy: -157.588083 where: bonds (distance) C4'-P energy: -31.908 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -25.427 tors. eta vs tors. theta energy: -45.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -589.381777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.381777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.381777 (E_RNA) where: Base-Base interactions energy: -423.257 where: short stacking energy: -178.299 Base-Backbone interact. energy: -1.470 local terms energy: -164.654811 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -32.920 flat angles C4'-P-C4' energy: -35.467 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -45.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -523.034272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.034272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.034272 (E_RNA) where: Base-Base interactions energy: -372.739 where: short stacking energy: -144.031 Base-Backbone interact. energy: -0.709 local terms energy: -149.585481 where: bonds (distance) C4'-P energy: -34.687 bonds (distance) P-C4' energy: -33.196 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -14.091 tors. eta vs tors. theta energy: -33.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -495.102615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.102615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.102615 (E_RNA) where: Base-Base interactions energy: -360.495 where: short stacking energy: -143.540 Base-Backbone interact. energy: 1.175 local terms energy: -135.782888 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -30.047 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -33.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -532.286048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.286048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.286048 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -165.799 Base-Backbone interact. energy: -0.054 local terms energy: -162.641597 where: bonds (distance) C4'-P energy: -27.593 bonds (distance) P-C4' energy: -28.238 flat angles C4'-P-C4' energy: -38.822 flat angles P-C4'-P energy: -21.294 tors. eta vs tors. theta energy: -46.694 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: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -523.540723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.540723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.540723 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -164.692 Base-Backbone interact. energy: -0.147 local terms energy: -156.948944 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -28.168 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -43.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -444.583158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.583158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.583158 (E_RNA) where: Base-Base interactions energy: -302.842 where: short stacking energy: -129.092 Base-Backbone interact. energy: -1.767 local terms energy: -139.974138 where: bonds (distance) C4'-P energy: -27.272 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -22.696 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -340.339773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.339773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.339773 (E_RNA) where: Base-Base interactions energy: -214.442 where: short stacking energy: -90.331 Base-Backbone interact. energy: -0.810 local terms energy: -125.087166 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -31.697 flat angles C4'-P-C4' energy: -31.047 flat angles P-C4'-P energy: -21.698 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: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -224.048982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.048982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.048982 (E_RNA) where: Base-Base interactions energy: -129.736 where: short stacking energy: -67.013 Base-Backbone interact. energy: 4.664 local terms energy: -98.977363 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -24.915 flat angles P-C4'-P energy: -11.685 tors. eta vs tors. theta energy: -3.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -598.559344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.559344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.559344 (E_RNA) where: Base-Base interactions energy: -438.746 where: short stacking energy: -172.577 Base-Backbone interact. energy: 3.232 local terms energy: -163.045097 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -33.251 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -43.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -571.969714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.969714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.969714 (E_RNA) where: Base-Base interactions energy: -393.304 where: short stacking energy: -177.455 Base-Backbone interact. energy: -0.021 local terms energy: -178.645064 where: bonds (distance) C4'-P energy: -27.477 bonds (distance) P-C4' energy: -36.007 flat angles C4'-P-C4' energy: -39.245 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -48.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -547.720872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.720872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720872 (E_RNA) where: Base-Base interactions energy: -385.665 where: short stacking energy: -159.824 Base-Backbone interact. energy: -2.845 local terms energy: -159.211176 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -35.798 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -560.718680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.718680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.718680 (E_RNA) where: Base-Base interactions energy: -400.092 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.881 local terms energy: -159.746380 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -540.648481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.648481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.648481 (E_RNA) where: Base-Base interactions energy: -377.187 where: short stacking energy: -160.586 Base-Backbone interact. energy: -1.112 local terms energy: -162.349249 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -25.264 tors. eta vs tors. theta energy: -41.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -472.929008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.929008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.929008 (E_RNA) where: Base-Base interactions energy: -327.010 where: short stacking energy: -141.875 Base-Backbone interact. energy: -1.861 local terms energy: -144.058134 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -32.379 flat angles C4'-P-C4' energy: -33.458 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -532.715638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.715638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.715638 (E_RNA) where: Base-Base interactions energy: -375.957 where: short stacking energy: -165.396 Base-Backbone interact. energy: 3.362 local terms energy: -160.120977 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -26.254 tors. eta vs tors. theta energy: -45.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -448.601914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.601914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.601914 (E_RNA) where: Base-Base interactions energy: -323.348 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.111 local terms energy: -125.143612 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -14.115 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -23.179 tors. eta vs tors. theta energy: -35.340 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: 410 Temperature: 1.300000 Total energy: -337.096793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.096793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.096793 (E_RNA) where: Base-Base interactions energy: -234.217 where: short stacking energy: -100.547 Base-Backbone interact. energy: 0.414 local terms energy: -103.293917 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -20.951 flat angles P-C4'-P energy: -5.134 tors. eta vs tors. theta energy: -21.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -221.456452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.456452 (E_RNA) where: Base-Base interactions energy: -126.920 where: short stacking energy: -56.438 Base-Backbone interact. energy: 0.783 local terms energy: -95.319612 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -17.678 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -0.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -592.715872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.715872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.715872 (E_RNA) where: Base-Base interactions energy: -420.879 where: short stacking energy: -166.645 Base-Backbone interact. energy: -1.349 local terms energy: -170.488185 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -47.541 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: 2, replica: 4 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -574.415714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.415714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.415714 (E_RNA) where: Base-Base interactions energy: -410.882 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.487 local terms energy: -163.046674 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -44.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -555.690231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.690231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.690231 (E_RNA) where: Base-Base interactions energy: -386.396 where: short stacking energy: -158.726 Base-Backbone interact. energy: -0.385 local terms energy: -168.908836 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -33.016 flat angles C4'-P-C4' energy: -39.092 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -50.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -561.714815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.714815 (E_RNA) where: Base-Base interactions energy: -385.697 where: short stacking energy: -155.396 Base-Backbone interact. energy: 0.013 local terms energy: -176.030873 where: bonds (distance) C4'-P energy: -33.656 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -35.383 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -43.124 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: 6 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -556.159680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.159680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.159680 (E_RNA) where: Base-Base interactions energy: -395.558 where: short stacking energy: -176.889 Base-Backbone interact. energy: -0.569 local terms energy: -160.032022 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.737 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -543.742425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.742425 (E_RNA) where: Base-Base interactions energy: -389.317 where: short stacking energy: -156.204 Base-Backbone interact. energy: -0.567 local terms energy: -153.857725 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -442.400546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.400546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.400546 (E_RNA) where: Base-Base interactions energy: -306.322 where: short stacking energy: -121.449 Base-Backbone interact. energy: -0.844 local terms energy: -135.234614 where: bonds (distance) C4'-P energy: -28.874 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -23.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -455.110382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.110382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.110382 (E_RNA) where: Base-Base interactions energy: -305.965 where: short stacking energy: -145.203 Base-Backbone interact. energy: -0.015 local terms energy: -149.130502 where: bonds (distance) C4'-P energy: -28.481 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -20.029 tors. eta vs tors. theta energy: -42.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -357.806285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.806285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.806285 (E_RNA) where: Base-Base interactions energy: -238.977 where: short stacking energy: -112.293 Base-Backbone interact. energy: -0.674 local terms energy: -118.155334 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -5.991 tors. eta vs tors. theta energy: -28.229 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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -263.635170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.635170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.635170 (E_RNA) where: Base-Base interactions energy: -155.672 where: short stacking energy: -90.586 Base-Backbone interact. energy: 0.908 local terms energy: -108.870996 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -26.095 flat angles C4'-P-C4' energy: -25.012 flat angles P-C4'-P energy: -16.009 tors. eta vs tors. theta energy: -20.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -598.895697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.895697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.895697 (E_RNA) where: Base-Base interactions energy: -430.627 where: short stacking energy: -171.218 Base-Backbone interact. energy: -0.821 local terms energy: -167.448208 where: bonds (distance) C4'-P energy: -31.577 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.596 tors. eta vs tors. theta energy: -45.934 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: 4 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -563.291887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.291887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.291887 (E_RNA) where: Base-Base interactions energy: -402.593 where: short stacking energy: -163.921 Base-Backbone interact. energy: -0.861 local terms energy: -159.838733 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -31.273 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -44.170 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: 5 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -550.696035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.696035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.696035 (E_RNA) where: Base-Base interactions energy: -388.907 where: short stacking energy: -171.222 Base-Backbone interact. energy: 0.673 local terms energy: -162.461736 where: bonds (distance) C4'-P energy: -27.710 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -46.031 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: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -546.783057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.783057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.783057 (E_RNA) where: Base-Base interactions energy: -386.000 where: short stacking energy: -165.852 Base-Backbone interact. energy: -1.218 local terms energy: -159.564967 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.573 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -45.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -561.895620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.895620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.895620 (E_RNA) where: Base-Base interactions energy: -399.670 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.315 local terms energy: -161.910991 where: bonds (distance) C4'-P energy: -30.333 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -34.819 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -42.975 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: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -533.518748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.518748 (E_RNA) where: Base-Base interactions energy: -370.687 where: short stacking energy: -160.359 Base-Backbone interact. energy: -0.597 local terms energy: -162.235201 where: bonds (distance) C4'-P energy: -31.375 bonds (distance) P-C4' energy: -26.509 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -26.261 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -452.373913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.373913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.373913 (E_RNA) where: Base-Base interactions energy: -313.525 where: short stacking energy: -130.418 Base-Backbone interact. energy: -1.186 local terms energy: -137.663621 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -21.100 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -23.174 tors. eta vs tors. theta energy: -33.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -449.412758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.412758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.412758 (E_RNA) where: Base-Base interactions energy: -316.708 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.350 local terms energy: -132.355302 where: bonds (distance) C4'-P energy: -27.664 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -30.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -332.083408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.083408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.083408 (E_RNA) where: Base-Base interactions energy: -220.336 where: short stacking energy: -102.347 Base-Backbone interact. energy: 0.684 local terms energy: -112.432135 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -237.192087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.192087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.192087 (E_RNA) where: Base-Base interactions energy: -145.937 where: short stacking energy: -87.451 Base-Backbone interact. energy: -0.568 local terms energy: -90.687966 where: bonds (distance) C4'-P energy: -8.023 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -10.670 tors. eta vs tors. theta energy: -6.189 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: 413 Temperature: 0.900000 Total energy: -610.031294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.031294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.031294 (E_RNA) where: Base-Base interactions energy: -440.171 where: short stacking energy: -178.584 Base-Backbone interact. energy: -0.358 local terms energy: -169.502643 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -36.301 flat angles P-C4'-P energy: -27.154 tors. eta vs tors. theta energy: -47.588 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: 5 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -571.672844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672844 (E_RNA) where: Base-Base interactions energy: -403.000 where: short stacking energy: -183.763 Base-Backbone interact. energy: -0.584 local terms energy: -168.089631 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -553.929016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.929016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.929016 (E_RNA) where: Base-Base interactions energy: -393.665 where: short stacking energy: -171.194 Base-Backbone interact. energy: -1.326 local terms energy: -158.938492 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -28.184 flat angles C4'-P-C4' energy: -40.320 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -44.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -553.062338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.062338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.062338 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -161.675 Base-Backbone interact. energy: -0.184 local terms energy: -168.866857 where: bonds (distance) C4'-P energy: -34.020 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -47.203 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: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -555.348231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.348231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.348231 (E_RNA) where: Base-Base interactions energy: -394.674 where: short stacking energy: -170.582 Base-Backbone interact. energy: -0.461 local terms energy: -160.213520 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -32.486 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -48.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -529.861062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.861062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.861062 (E_RNA) where: Base-Base interactions energy: -371.877 where: short stacking energy: -158.821 Base-Backbone interact. energy: -0.062 local terms energy: -157.922584 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -29.693 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -43.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -452.452783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.452783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.452783 (E_RNA) where: Base-Base interactions energy: -307.348 where: short stacking energy: -131.172 Base-Backbone interact. energy: -0.508 local terms energy: -144.596749 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.154 flat angles C4'-P-C4' energy: -32.469 flat angles P-C4'-P energy: -18.415 tors. eta vs tors. theta energy: -36.141 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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -451.570817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.570817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.570817 (E_RNA) where: Base-Base interactions energy: -321.154 where: short stacking energy: -134.478 Base-Backbone interact. energy: -0.190 local terms energy: -130.226954 where: bonds (distance) C4'-P energy: -23.438 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -16.165 tors. eta vs tors. theta energy: -35.555 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: 413 Temperature: 1.300000 Total energy: -329.672312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.672312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.672312 (E_RNA) where: Base-Base interactions energy: -225.421 where: short stacking energy: -89.839 Base-Backbone interact. energy: 3.634 local terms energy: -107.885971 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -15.633 flat angles C4'-P-C4' energy: -25.411 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -13.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -222.782149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.782149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.782149 (E_RNA) where: Base-Base interactions energy: -131.368 where: short stacking energy: -62.996 Base-Backbone interact. energy: -0.048 local terms energy: -91.366196 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -26.269 flat angles P-C4'-P energy: -7.190 tors. eta vs tors. theta energy: -2.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -607.941449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.941449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.941449 (E_RNA) where: Base-Base interactions energy: -431.387 where: short stacking energy: -182.455 Base-Backbone interact. energy: -0.596 local terms energy: -175.958809 where: bonds (distance) C4'-P energy: -30.296 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -23.933 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -568.038235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.038235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.038235 (E_RNA) where: Base-Base interactions energy: -400.236 where: short stacking energy: -173.014 Base-Backbone interact. energy: -0.180 local terms energy: -167.621627 where: bonds (distance) C4'-P energy: -33.884 bonds (distance) P-C4' energy: -31.975 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -551.538980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.538980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.538980 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -168.770 Base-Backbone interact. energy: -1.085 local terms energy: -172.319767 where: bonds (distance) C4'-P energy: -29.263 bonds (distance) P-C4' energy: -33.627 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -50.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -548.272927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.272927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.272927 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -159.717 Base-Backbone interact. energy: -0.635 local terms energy: -155.884634 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -27.942 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -46.809 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: 2 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -548.133664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.133664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.133664 (E_RNA) where: Base-Base interactions energy: -389.466 where: short stacking energy: -166.549 Base-Backbone interact. energy: -0.047 local terms energy: -158.620677 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -31.229 flat angles C4'-P-C4' energy: -35.853 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -43.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -521.649907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.649907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.649907 (E_RNA) where: Base-Base interactions energy: -366.113 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.635 local terms energy: -154.901689 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -31.190 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -23.438 tors. eta vs tors. theta energy: -45.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -449.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.502268 (E_RNA) where: Base-Base interactions energy: -312.932 where: short stacking energy: -138.010 Base-Backbone interact. energy: 0.052 local terms energy: -136.622330 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -30.609 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -433.772025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.772025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.772025 (E_RNA) where: Base-Base interactions energy: -303.408 where: short stacking energy: -125.317 Base-Backbone interact. energy: 0.116 local terms energy: -130.479861 where: bonds (distance) C4'-P energy: -15.098 bonds (distance) P-C4' energy: -32.941 flat angles C4'-P-C4' energy: -33.891 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -27.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -322.778768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.778768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.778768 (E_RNA) where: Base-Base interactions energy: -219.232 where: short stacking energy: -82.437 Base-Backbone interact. energy: -0.580 local terms energy: -102.966454 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -15.450 tors. eta vs tors. theta energy: -9.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -263.737527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.737527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.737527 (E_RNA) where: Base-Base interactions energy: -164.896 where: short stacking energy: -81.278 Base-Backbone interact. energy: -0.287 local terms energy: -98.554079 where: bonds (distance) C4'-P energy: -22.776 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -25.630 flat angles P-C4'-P energy: -9.486 tors. eta vs tors. theta energy: -9.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -597.949521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.949521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.949521 (E_RNA) where: Base-Base interactions energy: -423.272 where: short stacking energy: -178.391 Base-Backbone interact. energy: -2.476 local terms energy: -172.201993 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -32.111 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -51.266 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: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -561.927876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.927876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.927876 (E_RNA) where: Base-Base interactions energy: -389.292 where: short stacking energy: -165.451 Base-Backbone interact. energy: -1.988 local terms energy: -170.648653 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -33.580 flat angles P-C4'-P energy: -29.934 tors. eta vs tors. theta energy: -44.879 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: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -578.821300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.821300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.821300 (E_RNA) where: Base-Base interactions energy: -399.277 where: short stacking energy: -186.198 Base-Backbone interact. energy: -0.012 local terms energy: -179.532113 where: bonds (distance) C4'-P energy: -30.069 bonds (distance) P-C4' energy: -33.592 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -25.248 tors. eta vs tors. theta energy: -51.157 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: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -537.732097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.732097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.732097 (E_RNA) where: Base-Base interactions energy: -386.518 where: short stacking energy: -159.960 Base-Backbone interact. energy: -0.760 local terms energy: -150.453516 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -31.424 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -532.986564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.986564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.986564 (E_RNA) where: Base-Base interactions energy: -371.965 where: short stacking energy: -167.429 Base-Backbone interact. energy: -0.060 local terms energy: -160.961491 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -44.608 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: 3 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -518.565347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.565347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.565347 (E_RNA) where: Base-Base interactions energy: -365.375 where: short stacking energy: -148.974 Base-Backbone interact. energy: -0.755 local terms energy: -152.435133 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -33.843 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -460.676437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.676437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.676437 (E_RNA) where: Base-Base interactions energy: -318.373 where: short stacking energy: -132.667 Base-Backbone interact. energy: -0.766 local terms energy: -141.537016 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -35.203 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -34.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -441.679793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.679793 (E_RNA) where: Base-Base interactions energy: -315.808 where: short stacking energy: -137.994 Base-Backbone interact. energy: 2.383 local terms energy: -128.255181 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -26.267 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.343 tors. eta vs tors. theta energy: -36.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -272.287816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.287816 (E_RNA) where: Base-Base interactions energy: -180.426 where: short stacking energy: -80.971 Base-Backbone interact. energy: 0.598 local terms energy: -92.459834 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -30.879 flat angles C4'-P-C4' energy: -15.332 flat angles P-C4'-P energy: -9.270 tors. eta vs tors. theta energy: -10.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -236.798869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.798869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.798869 (E_RNA) where: Base-Base interactions energy: -150.434 where: short stacking energy: -65.824 Base-Backbone interact. energy: 1.315 local terms energy: -87.679466 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -20.182 flat angles C4'-P-C4' energy: -16.698 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -9.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -599.860185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.860185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.860185 (E_RNA) where: Base-Base interactions energy: -420.163 where: short stacking energy: -171.799 Base-Backbone interact. energy: -1.685 local terms energy: -178.012831 where: bonds (distance) C4'-P energy: -30.611 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -30.167 tors. eta vs tors. theta energy: -50.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -565.649374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.649374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.649374 (E_RNA) where: Base-Base interactions energy: -397.903 where: short stacking energy: -173.283 Base-Backbone interact. energy: -0.141 local terms energy: -167.605199 where: bonds (distance) C4'-P energy: -31.263 bonds (distance) P-C4' energy: -32.876 flat angles C4'-P-C4' energy: -37.894 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -44.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -547.532964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.532964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.532964 (E_RNA) where: Base-Base interactions energy: -389.139 where: short stacking energy: -166.306 Base-Backbone interact. energy: -0.098 local terms energy: -158.295462 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -34.303 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -44.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -562.688581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.688581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.688581 (E_RNA) where: Base-Base interactions energy: -393.453 where: short stacking energy: -172.013 Base-Backbone interact. energy: -0.004 local terms energy: -169.231080 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -49.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -513.817340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.817340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.817340 (E_RNA) where: Base-Base interactions energy: -364.923 where: short stacking energy: -158.464 Base-Backbone interact. energy: -0.114 local terms energy: -148.780197 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.317 tors. eta vs tors. theta energy: -44.850 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -529.340693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.340693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.340693 (E_RNA) where: Base-Base interactions energy: -381.678 where: short stacking energy: -165.294 Base-Backbone interact. energy: -1.904 local terms energy: -145.759180 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -44.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -475.245916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.245916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.245916 (E_RNA) where: Base-Base interactions energy: -327.906 where: short stacking energy: -142.715 Base-Backbone interact. energy: -0.052 local terms energy: -147.287722 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -19.708 tors. eta vs tors. theta energy: -38.700 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: 9 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -459.290533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.290533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.290533 (E_RNA) where: Base-Base interactions energy: -322.382 where: short stacking energy: -136.940 Base-Backbone interact. energy: 1.168 local terms energy: -138.076335 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -23.468 tors. eta vs tors. theta energy: -35.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -263.790619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.790619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.790619 (E_RNA) where: Base-Base interactions energy: -144.546 where: short stacking energy: -82.414 Base-Backbone interact. energy: -1.051 local terms energy: -118.193953 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -23.563 flat angles P-C4'-P energy: -20.017 tors. eta vs tors. theta energy: -18.279 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: 10, replica: 7 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -245.118453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.118453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.118453 (E_RNA) where: Base-Base interactions energy: -146.120 where: short stacking energy: -72.036 Base-Backbone interact. energy: -1.095 local terms energy: -97.903487 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -22.213 flat angles P-C4'-P energy: -10.660 tors. eta vs tors. theta energy: -8.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -592.083959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.083959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.083959 (E_RNA) where: Base-Base interactions energy: -419.909 where: short stacking energy: -177.230 Base-Backbone interact. energy: -0.598 local terms energy: -171.576514 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -36.659 flat angles P-C4'-P energy: -25.771 tors. eta vs tors. theta energy: -46.714 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: 4 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -558.708409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.708409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.708409 (E_RNA) where: Base-Base interactions energy: -398.170 where: short stacking energy: -164.171 Base-Backbone interact. energy: 0.203 local terms energy: -160.741451 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -27.651 flat angles C4'-P-C4' energy: -37.427 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -40.343 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: 417 Temperature: 1.000000 Total energy: -558.058893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.058893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.058893 (E_RNA) where: Base-Base interactions energy: -392.707 where: short stacking energy: -167.684 Base-Backbone interact. energy: 0.282 local terms energy: -165.633506 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -32.892 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -556.326064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.326064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.326064 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -175.438 Base-Backbone interact. energy: -0.261 local terms energy: -172.927050 where: bonds (distance) C4'-P energy: -26.768 bonds (distance) P-C4' energy: -32.334 flat angles C4'-P-C4' energy: -35.511 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -525.189321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.189321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.189321 (E_RNA) where: Base-Base interactions energy: -367.863 where: short stacking energy: -149.614 Base-Backbone interact. energy: -0.116 local terms energy: -157.209592 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -24.671 tors. eta vs tors. theta energy: -35.894 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: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -533.727424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.727424 (E_RNA) where: Base-Base interactions energy: -377.029 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.361 local terms energy: -156.337473 where: bonds (distance) C4'-P energy: -30.582 bonds (distance) P-C4' energy: -30.299 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -42.457 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -448.931900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.931900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.931900 (E_RNA) where: Base-Base interactions energy: -308.226 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.622 local terms energy: -140.084117 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -36.216 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -34.030 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: 8, replica: 9 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -442.859755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.859755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.859755 (E_RNA) where: Base-Base interactions energy: -318.764 where: short stacking energy: -123.409 Base-Backbone interact. energy: -0.521 local terms energy: -123.574999 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -30.472 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: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -252.783870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.783870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.783870 (E_RNA) where: Base-Base interactions energy: -174.298 where: short stacking energy: -76.538 Base-Backbone interact. energy: -0.683 local terms energy: -77.802829 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -16.047 flat angles P-C4'-P energy: -6.863 tors. eta vs tors. theta energy: -6.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -219.787957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.787957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.787957 (E_RNA) where: Base-Base interactions energy: -140.873 where: short stacking energy: -61.381 Base-Backbone interact. energy: 0.304 local terms energy: -79.219209 where: bonds (distance) C4'-P energy: -9.751 bonds (distance) P-C4' energy: -36.043 flat angles C4'-P-C4' energy: -17.076 flat angles P-C4'-P energy: -14.281 tors. eta vs tors. theta energy: -2.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -601.949260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.949260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.949260 (E_RNA) where: Base-Base interactions energy: -428.686 where: short stacking energy: -168.481 Base-Backbone interact. energy: -1.044 local terms energy: -172.218893 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -34.585 flat angles C4'-P-C4' energy: -36.120 flat angles P-C4'-P energy: -27.671 tors. eta vs tors. theta energy: -46.835 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: 4 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -549.341741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.341741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.341741 (E_RNA) where: Base-Base interactions energy: -390.313 where: short stacking energy: -154.456 Base-Backbone interact. energy: -0.640 local terms energy: -158.388767 where: bonds (distance) C4'-P energy: -33.346 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -33.780 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -569.546808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.546808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.546808 (E_RNA) where: Base-Base interactions energy: -388.843 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.233 local terms energy: -180.471512 where: bonds (distance) C4'-P energy: -32.100 bonds (distance) P-C4' energy: -34.928 flat angles C4'-P-C4' energy: -36.037 flat angles P-C4'-P energy: -24.791 tors. eta vs tors. theta energy: -52.615 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: 418 Temperature: 1.050000 Total energy: -553.933162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.933162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.933162 (E_RNA) where: Base-Base interactions energy: -398.871 where: short stacking energy: -177.328 Base-Backbone interact. energy: -0.139 local terms energy: -154.923067 where: bonds (distance) C4'-P energy: -26.253 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -47.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -533.706349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.706349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.706349 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -162.951 Base-Backbone interact. energy: -0.162 local terms energy: -160.035617 where: bonds (distance) C4'-P energy: -24.867 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -36.865 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -44.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -525.805192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.805192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.805192 (E_RNA) where: Base-Base interactions energy: -366.992 where: short stacking energy: -153.484 Base-Backbone interact. energy: -1.438 local terms energy: -157.375480 where: bonds (distance) C4'-P energy: -30.256 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -29.003 tors. eta vs tors. theta energy: -41.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -470.135644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.135644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.135644 (E_RNA) where: Base-Base interactions energy: -333.076 where: short stacking energy: -141.923 Base-Backbone interact. energy: -0.529 local terms energy: -136.531438 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -438.805613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.805613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.805613 (E_RNA) where: Base-Base interactions energy: -302.245 where: short stacking energy: -124.638 Base-Backbone interact. energy: -0.351 local terms energy: -136.209339 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.116 tors. eta vs tors. theta energy: -36.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -297.999349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.999349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.999349 (E_RNA) where: Base-Base interactions energy: -183.301 where: short stacking energy: -87.970 Base-Backbone interact. energy: -0.050 local terms energy: -114.648113 where: bonds (distance) C4'-P energy: -22.441 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -17.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -231.844249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.844249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.844249 (E_RNA) where: Base-Base interactions energy: -132.695 where: short stacking energy: -70.876 Base-Backbone interact. energy: 1.815 local terms energy: -100.963618 where: bonds (distance) C4'-P energy: -27.880 bonds (distance) P-C4' energy: -29.656 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -9.811 tors. eta vs tors. theta energy: -4.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -608.269382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.269382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.269382 (E_RNA) where: Base-Base interactions energy: -441.929 where: short stacking energy: -174.549 Base-Backbone interact. energy: -2.193 local terms energy: -164.147283 where: bonds (distance) C4'-P energy: -31.259 bonds (distance) P-C4' energy: -30.414 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -48.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -581.595615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.595615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.595615 (E_RNA) where: Base-Base interactions energy: -407.744 where: short stacking energy: -175.662 Base-Backbone interact. energy: -0.442 local terms energy: -173.409719 where: bonds (distance) C4'-P energy: -33.775 bonds (distance) P-C4' energy: -29.976 flat angles C4'-P-C4' energy: -35.980 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -543.574064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.574064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.574064 (E_RNA) where: Base-Base interactions energy: -384.186 where: short stacking energy: -163.594 Base-Backbone interact. energy: -1.036 local terms energy: -158.351751 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -38.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -544.117372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.117372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.117372 (E_RNA) where: Base-Base interactions energy: -382.716 where: short stacking energy: -154.658 Base-Backbone interact. energy: -0.491 local terms energy: -160.910320 where: bonds (distance) C4'-P energy: -29.772 bonds (distance) P-C4' energy: -31.453 flat angles C4'-P-C4' energy: -35.767 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -42.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -535.922590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.922590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.922590 (E_RNA) where: Base-Base interactions energy: -367.194 where: short stacking energy: -162.816 Base-Backbone interact. energy: -0.252 local terms energy: -168.476848 where: bonds (distance) C4'-P energy: -36.579 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -37.754 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -46.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -541.614433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.614433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.614433 (E_RNA) where: Base-Base interactions energy: -371.948 where: short stacking energy: -154.043 Base-Backbone interact. energy: 0.688 local terms energy: -170.354004 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -29.745 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -47.944 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: 9 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -444.694282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.694282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.694282 (E_RNA) where: Base-Base interactions energy: -309.835 where: short stacking energy: -128.819 Base-Backbone interact. energy: -0.256 local terms energy: -134.603345 where: bonds (distance) C4'-P energy: -30.833 bonds (distance) P-C4' energy: -26.026 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -30.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -448.087124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.087124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.087124 (E_RNA) where: Base-Base interactions energy: -307.960 where: short stacking energy: -129.004 Base-Backbone interact. energy: 2.653 local terms energy: -142.779925 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -33.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -310.730924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.730924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.730924 (E_RNA) where: Base-Base interactions energy: -181.463 where: short stacking energy: -86.404 Base-Backbone interact. energy: -0.801 local terms energy: -128.466944 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -17.473 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -237.972388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.972388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.972388 (E_RNA) where: Base-Base interactions energy: -143.882 where: short stacking energy: -77.408 Base-Backbone interact. energy: 2.171 local terms energy: -96.261240 where: bonds (distance) C4'-P energy: -20.504 bonds (distance) P-C4' energy: -23.740 flat angles C4'-P-C4' energy: -22.575 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -11.005 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: 1, replica: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -609.404362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.404362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.404362 (E_RNA) where: Base-Base interactions energy: -432.122 where: short stacking energy: -171.279 Base-Backbone interact. energy: -1.138 local terms energy: -176.144493 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -33.321 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -48.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -586.765180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.765180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.765180 (E_RNA) where: Base-Base interactions energy: -417.065 where: short stacking energy: -188.762 Base-Backbone interact. energy: -0.170 local terms energy: -169.530268 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -28.453 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -55.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -584.812092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.812092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.812092 (E_RNA) where: Base-Base interactions energy: -417.380 where: short stacking energy: -184.506 Base-Backbone interact. energy: -0.007 local terms energy: -167.425991 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -36.462 flat angles P-C4'-P energy: -27.381 tors. eta vs tors. theta energy: -50.087 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: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -544.544331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.544331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.544331 (E_RNA) where: Base-Base interactions energy: -384.273 where: short stacking energy: -168.362 Base-Backbone interact. energy: -1.539 local terms energy: -158.731821 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -31.571 flat angles C4'-P-C4' energy: -35.506 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -44.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -542.732447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.732447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.732447 (E_RNA) where: Base-Base interactions energy: -367.242 where: short stacking energy: -163.102 Base-Backbone interact. energy: -0.143 local terms energy: -175.348231 where: bonds (distance) C4'-P energy: -30.414 bonds (distance) P-C4' energy: -36.303 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -529.635320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.635320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.635320 (E_RNA) where: Base-Base interactions energy: -370.865 where: short stacking energy: -163.157 Base-Backbone interact. energy: 0.005 local terms energy: -158.775500 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -21.887 flat angles C4'-P-C4' energy: -37.545 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -452.366899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.366899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.366899 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -137.005 Base-Backbone interact. energy: 0.211 local terms energy: -131.577582 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -27.237 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -31.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -427.344832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.344832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.344832 (E_RNA) where: Base-Base interactions energy: -314.102 where: short stacking energy: -115.209 Base-Backbone interact. energy: 0.725 local terms energy: -113.967457 where: bonds (distance) C4'-P energy: -24.366 bonds (distance) P-C4' energy: -22.013 flat angles C4'-P-C4' energy: -26.997 flat angles P-C4'-P energy: -16.186 tors. eta vs tors. theta energy: -24.405 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: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -306.550842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.550842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.550842 (E_RNA) where: Base-Base interactions energy: -192.496 where: short stacking energy: -96.729 Base-Backbone interact. energy: -1.622 local terms energy: -112.433418 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -14.201 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -275.308522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.308522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.308522 (E_RNA) where: Base-Base interactions energy: -168.880 where: short stacking energy: -83.598 Base-Backbone interact. energy: -0.524 local terms energy: -105.904985 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -19.208 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -14.823 tors. eta vs tors. theta energy: -20.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -606.472685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.472685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.472685 (E_RNA) where: Base-Base interactions energy: -434.858 where: short stacking energy: -172.593 Base-Backbone interact. energy: -0.827 local terms energy: -170.787902 where: bonds (distance) C4'-P energy: -32.343 bonds (distance) P-C4' energy: -32.068 flat angles C4'-P-C4' energy: -36.395 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -47.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -577.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.279574 (E_RNA) where: Base-Base interactions energy: -406.787 where: short stacking energy: -172.091 Base-Backbone interact. energy: -1.786 local terms energy: -168.705775 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -30.939 tors. eta vs tors. theta energy: -48.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -566.345597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.345597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.345597 (E_RNA) where: Base-Base interactions energy: -387.259 where: short stacking energy: -176.330 Base-Backbone interact. energy: -0.021 local terms energy: -179.065921 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -29.958 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -546.297069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.297069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.297069 (E_RNA) where: Base-Base interactions energy: -379.710 where: short stacking energy: -164.886 Base-Backbone interact. energy: -1.261 local terms energy: -165.325732 where: bonds (distance) C4'-P energy: -35.958 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -35.743 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -46.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -534.956067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.956067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.956067 (E_RNA) where: Base-Base interactions energy: -385.656 where: short stacking energy: -154.255 Base-Backbone interact. energy: 0.222 local terms energy: -149.521860 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -29.294 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -41.381 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: 3 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -533.555128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.555128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.555128 (E_RNA) where: Base-Base interactions energy: -380.516 where: short stacking energy: -165.004 Base-Backbone interact. energy: 1.514 local terms energy: -154.552321 where: bonds (distance) C4'-P energy: -23.550 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -29.967 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -43.910 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: 1 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -446.260260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.260260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.260260 (E_RNA) where: Base-Base interactions energy: -313.396 where: short stacking energy: -128.885 Base-Backbone interact. energy: -1.337 local terms energy: -131.527636 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -21.648 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -36.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -426.022696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.022696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.022696 (E_RNA) where: Base-Base interactions energy: -286.112 where: short stacking energy: -118.100 Base-Backbone interact. energy: -0.184 local terms energy: -139.725881 where: bonds (distance) C4'-P energy: -31.366 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -30.362 flat angles P-C4'-P energy: -20.508 tors. eta vs tors. theta energy: -27.007 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -295.285673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.285673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.285673 (E_RNA) where: Base-Base interactions energy: -177.371 where: short stacking energy: -95.557 Base-Backbone interact. energy: -0.920 local terms energy: -116.994285 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -27.914 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -17.831 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: 10, replica: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -292.786050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.786050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.786050 (E_RNA) where: Base-Base interactions energy: -185.595 where: short stacking energy: -88.421 Base-Backbone interact. energy: -0.186 local terms energy: -107.005742 where: bonds (distance) C4'-P energy: -26.299 bonds (distance) P-C4' energy: -20.684 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -17.567 tors. eta vs tors. theta energy: -18.187 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: 422 Temperature: 0.900000 Total energy: -605.773756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.773756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.773756 (E_RNA) where: Base-Base interactions energy: -440.079 where: short stacking energy: -179.092 Base-Backbone interact. energy: -0.606 local terms energy: -165.088858 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -46.821 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: 422 Temperature: 0.950000 Total energy: -589.577276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.577276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.577276 (E_RNA) where: Base-Base interactions energy: -419.253 where: short stacking energy: -180.994 Base-Backbone interact. energy: -0.303 local terms energy: -170.021678 where: bonds (distance) C4'-P energy: -30.093 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -37.535 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -48.035 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: 422 Temperature: 1.000000 Total energy: -560.183414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.183414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.183414 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -179.976 Base-Backbone interact. energy: -0.172 local terms energy: -162.573173 where: bonds (distance) C4'-P energy: -27.835 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -47.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -542.433449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.433449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.433449 (E_RNA) where: Base-Base interactions energy: -365.316 where: short stacking energy: -154.769 Base-Backbone interact. energy: -0.003 local terms energy: -177.114645 where: bonds (distance) C4'-P energy: -31.085 bonds (distance) P-C4' energy: -35.253 flat angles C4'-P-C4' energy: -35.094 flat angles P-C4'-P energy: -29.225 tors. eta vs tors. theta energy: -46.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -525.184426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.184426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.184426 (E_RNA) where: Base-Base interactions energy: -375.035 where: short stacking energy: -157.932 Base-Backbone interact. energy: 1.203 local terms energy: -151.351799 where: bonds (distance) C4'-P energy: -25.421 bonds (distance) P-C4' energy: -26.206 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -20.199 tors. eta vs tors. theta energy: -46.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -532.825908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.825908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.825908 (E_RNA) where: Base-Base interactions energy: -369.377 where: short stacking energy: -161.330 Base-Backbone interact. energy: -0.369 local terms energy: -163.080620 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -37.724 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.898 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: 9 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -456.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.935893 (E_RNA) where: Base-Base interactions energy: -325.899 where: short stacking energy: -146.713 Base-Backbone interact. energy: -0.539 local terms energy: -130.497948 where: bonds (distance) C4'-P energy: -20.383 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -36.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -433.843665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.843665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.843665 (E_RNA) where: Base-Base interactions energy: -309.006 where: short stacking energy: -124.700 Base-Backbone interact. energy: -0.339 local terms energy: -124.498354 where: bonds (distance) C4'-P energy: -17.509 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -31.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -278.366888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.366888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.366888 (E_RNA) where: Base-Base interactions energy: -162.970 where: short stacking energy: -93.936 Base-Backbone interact. energy: -0.329 local terms energy: -115.067796 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -28.392 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -16.388 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: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -289.674978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.674978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.674978 (E_RNA) where: Base-Base interactions energy: -178.317 where: short stacking energy: -85.187 Base-Backbone interact. energy: -0.406 local terms energy: -110.951837 where: bonds (distance) C4'-P energy: -24.896 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -13.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -608.360275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.360275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.360275 (E_RNA) where: Base-Base interactions energy: -425.171 where: short stacking energy: -173.677 Base-Backbone interact. energy: -1.940 local terms energy: -181.249159 where: bonds (distance) C4'-P energy: -29.067 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -38.437 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -50.040 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -589.327441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.327441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.327441 (E_RNA) where: Base-Base interactions energy: -423.792 where: short stacking energy: -187.624 Base-Backbone interact. energy: 2.552 local terms energy: -168.087750 where: bonds (distance) C4'-P energy: -28.984 bonds (distance) P-C4' energy: -29.559 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -51.158 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: 423 Temperature: 1.000000 Total energy: -553.697618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.697618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.697618 (E_RNA) where: Base-Base interactions energy: -382.562 where: short stacking energy: -176.606 Base-Backbone interact. energy: -0.788 local terms energy: -170.347656 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -32.350 flat angles C4'-P-C4' energy: -38.517 flat angles P-C4'-P energy: -19.886 tors. eta vs tors. theta energy: -47.492 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: 5 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -570.192426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.192426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.192426 (E_RNA) where: Base-Base interactions energy: -388.672 where: short stacking energy: -173.046 Base-Backbone interact. energy: -0.086 local terms energy: -181.434996 where: bonds (distance) C4'-P energy: -34.021 bonds (distance) P-C4' energy: -35.715 flat angles C4'-P-C4' energy: -36.594 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.203 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: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -535.989501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.989501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.989501 (E_RNA) where: Base-Base interactions energy: -372.622 where: short stacking energy: -162.747 Base-Backbone interact. energy: -0.520 local terms energy: -162.847650 where: bonds (distance) C4'-P energy: -32.600 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -42.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -520.325153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.325153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.325153 (E_RNA) where: Base-Base interactions energy: -366.602 where: short stacking energy: -157.624 Base-Backbone interact. energy: -0.317 local terms energy: -153.407055 where: bonds (distance) C4'-P energy: -27.895 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -463.040908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.040908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.040908 (E_RNA) where: Base-Base interactions energy: -336.109 where: short stacking energy: -126.204 Base-Backbone interact. energy: 1.810 local terms energy: -128.741955 where: bonds (distance) C4'-P energy: -23.787 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -22.332 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -32.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -456.578346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.578346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.578346 (E_RNA) where: Base-Base interactions energy: -323.569 where: short stacking energy: -128.723 Base-Backbone interact. energy: 1.327 local terms energy: -134.335924 where: bonds (distance) C4'-P energy: -28.394 bonds (distance) P-C4' energy: -20.069 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -34.894 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: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -249.916415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.916415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.916415 (E_RNA) where: Base-Base interactions energy: -143.332 where: short stacking energy: -84.806 Base-Backbone interact. energy: 0.562 local terms energy: -107.146183 where: bonds (distance) C4'-P energy: -27.649 bonds (distance) P-C4' energy: -25.397 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -16.618 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: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -276.528282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.528282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.528282 (E_RNA) where: Base-Base interactions energy: -164.704 where: short stacking energy: -89.624 Base-Backbone interact. energy: -0.490 local terms energy: -111.334471 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -17.403 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: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -615.815613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.815613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.815613 (E_RNA) where: Base-Base interactions energy: -432.723 where: short stacking energy: -175.901 Base-Backbone interact. energy: -0.508 local terms energy: -182.584936 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -36.980 flat angles C4'-P-C4' energy: -34.960 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -584.353689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.353689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.353689 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -178.132 Base-Backbone interact. energy: -0.262 local terms energy: -168.726683 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -35.698 flat angles P-C4'-P energy: -30.718 tors. eta vs tors. theta energy: -46.312 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: 5 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -563.581467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.581467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.581467 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -184.384 Base-Backbone interact. energy: -0.001 local terms energy: -169.273815 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -35.754 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -52.683 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: 4, replica: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -554.575615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.575615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.575615 (E_RNA) where: Base-Base interactions energy: -397.600 where: short stacking energy: -170.389 Base-Backbone interact. energy: 0.425 local terms energy: -157.400345 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -31.304 flat angles C4'-P-C4' energy: -39.558 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -44.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -533.995752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.995752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.995752 (E_RNA) where: Base-Base interactions energy: -377.757 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.734 local terms energy: -155.504241 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -35.422 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -518.481093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.481093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.481093 (E_RNA) where: Base-Base interactions energy: -364.936 where: short stacking energy: -159.827 Base-Backbone interact. energy: -0.966 local terms energy: -152.578937 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -34.143 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -22.381 tors. eta vs tors. theta energy: -37.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -453.016474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.016474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.016474 (E_RNA) where: Base-Base interactions energy: -316.812 where: short stacking energy: -128.549 Base-Backbone interact. energy: -0.594 local terms energy: -135.610245 where: bonds (distance) C4'-P energy: -19.939 bonds (distance) P-C4' energy: -33.075 flat angles C4'-P-C4' energy: -32.560 flat angles P-C4'-P energy: -14.069 tors. eta vs tors. theta energy: -35.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -430.360143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.360143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.360143 (E_RNA) where: Base-Base interactions energy: -298.849 where: short stacking energy: -117.881 Base-Backbone interact. energy: 1.714 local terms energy: -133.225109 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -29.899 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -37.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -272.027368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.027368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.027368 (E_RNA) where: Base-Base interactions energy: -154.443 where: short stacking energy: -94.689 Base-Backbone interact. energy: 0.150 local terms energy: -117.734471 where: bonds (distance) C4'-P energy: -24.482 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -22.956 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -248.124293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.124293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.124293 (E_RNA) where: Base-Base interactions energy: -134.052 where: short stacking energy: -75.591 Base-Backbone interact. energy: -0.243 local terms energy: -113.829998 where: bonds (distance) C4'-P energy: -27.514 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -25.598 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -17.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -620.077754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.077754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.077754 (E_RNA) where: Base-Base interactions energy: -447.295 where: short stacking energy: -180.814 Base-Backbone interact. energy: -2.791 local terms energy: -169.992457 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -25.716 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -569.322336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.322336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.322336 (E_RNA) where: Base-Base interactions energy: -399.485 where: short stacking energy: -172.913 Base-Backbone interact. energy: -0.108 local terms energy: -169.728465 where: bonds (distance) C4'-P energy: -33.913 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -35.498 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -582.558524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.558524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.558524 (E_RNA) where: Base-Base interactions energy: -405.136 where: short stacking energy: -170.108 Base-Backbone interact. energy: -1.249 local terms energy: -176.173570 where: bonds (distance) C4'-P energy: -33.041 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -37.282 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -50.237 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: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -555.963229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.963229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.963229 (E_RNA) where: Base-Base interactions energy: -394.130 where: short stacking energy: -173.454 Base-Backbone interact. energy: 0.968 local terms energy: -162.801215 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -28.691 flat angles P-C4'-P energy: -26.990 tors. eta vs tors. theta energy: -48.582 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: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -532.117744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.117744 (E_RNA) where: Base-Base interactions energy: -376.507 where: short stacking energy: -162.461 Base-Backbone interact. energy: -0.034 local terms energy: -155.577592 where: bonds (distance) C4'-P energy: -24.558 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -35.142 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -47.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -469.424990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.424990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.424990 (E_RNA) where: Base-Base interactions energy: -340.026 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.121 local terms energy: -129.277777 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -27.233 flat angles P-C4'-P energy: -15.436 tors. eta vs tors. theta energy: -39.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -500.642407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642407 (E_RNA) where: Base-Base interactions energy: -351.452 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.449 local terms energy: -148.741158 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -39.214 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: 9 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -429.169380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.169380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.169380 (E_RNA) where: Base-Base interactions energy: -307.191 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.336 local terms energy: -121.642498 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -23.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -263.987375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.987375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.987375 (E_RNA) where: Base-Base interactions energy: -162.133 where: short stacking energy: -79.715 Base-Backbone interact. energy: -0.927 local terms energy: -100.927455 where: bonds (distance) C4'-P energy: -15.143 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -27.298 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -13.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -231.685812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.685812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.685812 (E_RNA) where: Base-Base interactions energy: -129.404 where: short stacking energy: -55.104 Base-Backbone interact. energy: -0.502 local terms energy: -101.780143 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.512 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: 1, replica: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -618.334764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.334764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.334764 (E_RNA) where: Base-Base interactions energy: -449.020 where: short stacking energy: -172.619 Base-Backbone interact. energy: -0.418 local terms energy: -168.896721 where: bonds (distance) C4'-P energy: -31.944 bonds (distance) P-C4' energy: -32.785 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -49.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -572.977681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977681 (E_RNA) where: Base-Base interactions energy: -403.209 where: short stacking energy: -184.353 Base-Backbone interact. energy: -1.432 local terms energy: -168.336759 where: bonds (distance) C4'-P energy: -34.047 bonds (distance) P-C4' energy: -32.459 flat angles C4'-P-C4' energy: -29.673 flat angles P-C4'-P energy: -23.055 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -556.113041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.113041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.113041 (E_RNA) where: Base-Base interactions energy: -392.834 where: short stacking energy: -176.656 Base-Backbone interact. energy: -1.343 local terms energy: -161.935411 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -27.941 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -46.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -546.468162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.468162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.468162 (E_RNA) where: Base-Base interactions energy: -382.503 where: short stacking energy: -170.249 Base-Backbone interact. energy: -1.149 local terms energy: -162.816225 where: bonds (distance) C4'-P energy: -34.331 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -46.321 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: 6 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -544.802617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.802617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.802617 (E_RNA) where: Base-Base interactions energy: -379.890 where: short stacking energy: -157.863 Base-Backbone interact. energy: 0.116 local terms energy: -165.028938 where: bonds (distance) C4'-P energy: -27.344 bonds (distance) P-C4' energy: -30.084 flat angles C4'-P-C4' energy: -34.952 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -472.652930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.652930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.652930 (E_RNA) where: Base-Base interactions energy: -308.479 where: short stacking energy: -133.453 Base-Backbone interact. energy: 0.666 local terms energy: -164.840404 where: bonds (distance) C4'-P energy: -37.599 bonds (distance) P-C4' energy: -31.970 flat angles C4'-P-C4' energy: -34.067 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -36.877 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: 4 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -505.249277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.249277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249277 (E_RNA) where: Base-Base interactions energy: -364.623 where: short stacking energy: -143.153 Base-Backbone interact. energy: -1.442 local terms energy: -139.183779 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.003 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -12.996 tors. eta vs tors. theta energy: -44.022 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: 9 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -425.495524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.495524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.495524 (E_RNA) where: Base-Base interactions energy: -297.915 where: short stacking energy: -128.463 Base-Backbone interact. energy: -0.229 local terms energy: -127.351093 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -16.355 flat angles C4'-P-C4' energy: -25.751 flat angles P-C4'-P energy: -25.722 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -283.631918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.631918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.631918 (E_RNA) where: Base-Base interactions energy: -173.951 where: short stacking energy: -76.512 Base-Backbone interact. energy: -1.075 local terms energy: -108.605732 where: bonds (distance) C4'-P energy: -21.824 bonds (distance) P-C4' energy: -36.822 flat angles C4'-P-C4' energy: -27.082 flat angles P-C4'-P energy: -9.975 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -245.462092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.462092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.462092 (E_RNA) where: Base-Base interactions energy: -145.793 where: short stacking energy: -72.011 Base-Backbone interact. energy: 0.839 local terms energy: -100.507442 where: bonds (distance) C4'-P energy: -30.126 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -10.441 tors. eta vs tors. theta energy: -10.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -611.513261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.513261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.513261 (E_RNA) where: Base-Base interactions energy: -444.303 where: short stacking energy: -179.426 Base-Backbone interact. energy: -1.074 local terms energy: -166.135796 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -570.848405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.848405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.848405 (E_RNA) where: Base-Base interactions energy: -405.875 where: short stacking energy: -185.935 Base-Backbone interact. energy: -0.446 local terms energy: -164.526779 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -30.820 flat angles C4'-P-C4' energy: -35.787 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.659 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: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -566.323935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.323935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.323935 (E_RNA) where: Base-Base interactions energy: -393.570 where: short stacking energy: -178.270 Base-Backbone interact. energy: -0.064 local terms energy: -172.689618 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -34.069 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -26.706 tors. eta vs tors. theta energy: -48.374 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -545.951715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.951715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.951715 (E_RNA) where: Base-Base interactions energy: -381.782 where: short stacking energy: -155.541 Base-Backbone interact. energy: -0.324 local terms energy: -163.845563 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -38.010 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -43.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -530.457509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457509 (E_RNA) where: Base-Base interactions energy: -368.974 where: short stacking energy: -160.414 Base-Backbone interact. energy: -0.312 local terms energy: -161.170903 where: bonds (distance) C4'-P energy: -28.702 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -30.900 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -44.849 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: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -498.142487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142487 (E_RNA) where: Base-Base interactions energy: -354.433 where: short stacking energy: -148.683 Base-Backbone interact. energy: -0.157 local terms energy: -143.551616 where: bonds (distance) C4'-P energy: -27.437 bonds (distance) P-C4' energy: -23.134 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -38.672 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: 1 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -458.254446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.254446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.254446 (E_RNA) where: Base-Base interactions energy: -320.477 where: short stacking energy: -139.267 Base-Backbone interact. energy: -0.168 local terms energy: -137.609798 where: bonds (distance) C4'-P energy: -28.890 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -15.983 tors. eta vs tors. theta energy: -36.301 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: 9 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -438.377227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.377227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.377227 (E_RNA) where: Base-Base interactions energy: -299.526 where: short stacking energy: -121.082 Base-Backbone interact. energy: -0.594 local terms energy: -138.257327 where: bonds (distance) C4'-P energy: -29.094 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: -28.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -269.766011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.766011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.766011 (E_RNA) where: Base-Base interactions energy: -164.253 where: short stacking energy: -82.183 Base-Backbone interact. energy: -0.367 local terms energy: -105.145621 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -20.345 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -285.633891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.633891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.633891 (E_RNA) where: Base-Base interactions energy: -186.376 where: short stacking energy: -70.535 Base-Backbone interact. energy: 0.342 local terms energy: -99.599590 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -11.467 tors. eta vs tors. theta energy: -5.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -610.722523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.722523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.722523 (E_RNA) where: Base-Base interactions energy: -432.098 where: short stacking energy: -168.761 Base-Backbone interact. energy: -1.576 local terms energy: -177.048386 where: bonds (distance) C4'-P energy: -32.724 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -35.596 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -49.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -578.290211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.290211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.290211 (E_RNA) where: Base-Base interactions energy: -402.619 where: short stacking energy: -178.957 Base-Backbone interact. energy: -0.059 local terms energy: -175.611738 where: bonds (distance) C4'-P energy: -28.695 bonds (distance) P-C4' energy: -32.330 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -53.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -552.677923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.677923 (E_RNA) where: Base-Base interactions energy: -377.931 where: short stacking energy: -172.074 Base-Backbone interact. energy: -0.015 local terms energy: -174.732747 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -37.553 flat angles P-C4'-P energy: -28.278 tors. eta vs tors. theta energy: -46.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -552.309841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.309841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.309841 (E_RNA) where: Base-Base interactions energy: -378.783 where: short stacking energy: -166.608 Base-Backbone interact. energy: 0.117 local terms energy: -173.643872 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -38.334 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -45.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -534.163464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.163464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.163464 (E_RNA) where: Base-Base interactions energy: -380.101 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.066 local terms energy: -153.996926 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -42.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -536.792806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.792806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.792806 (E_RNA) where: Base-Base interactions energy: -370.913 where: short stacking energy: -154.512 Base-Backbone interact. energy: -0.001 local terms energy: -165.879477 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -34.398 flat angles C4'-P-C4' energy: -37.031 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -47.051 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -467.239232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.239232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.239232 (E_RNA) where: Base-Base interactions energy: -331.920 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.101 local terms energy: -135.217978 where: bonds (distance) C4'-P energy: -30.811 bonds (distance) P-C4' energy: -30.554 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -14.055 tors. eta vs tors. theta energy: -32.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -454.020698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.020698 (E_RNA) where: Base-Base interactions energy: -311.533 where: short stacking energy: -123.350 Base-Backbone interact. energy: -0.213 local terms energy: -142.274499 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.646 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -32.321 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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -256.974694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.974694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.974694 (E_RNA) where: Base-Base interactions energy: -160.177 where: short stacking energy: -73.915 Base-Backbone interact. energy: -0.370 local terms energy: -96.427752 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -16.379 flat angles P-C4'-P energy: -17.614 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -232.119961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.119961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.119961 (E_RNA) where: Base-Base interactions energy: -125.068 where: short stacking energy: -74.887 Base-Backbone interact. energy: 0.756 local terms energy: -107.807713 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -9.890 tors. eta vs tors. theta energy: -12.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -604.362523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.362523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.362523 (E_RNA) where: Base-Base interactions energy: -429.256 where: short stacking energy: -168.563 Base-Backbone interact. energy: -2.139 local terms energy: -172.967433 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -32.375 tors. eta vs tors. theta energy: -47.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -572.012305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.012305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.012305 (E_RNA) where: Base-Base interactions energy: -405.609 where: short stacking energy: -174.312 Base-Backbone interact. energy: -1.086 local terms energy: -165.318104 where: bonds (distance) C4'-P energy: -22.755 bonds (distance) P-C4' energy: -34.970 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -47.889 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: 3, replica: 3 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -559.731288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.731288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731288 (E_RNA) where: Base-Base interactions energy: -382.851 where: short stacking energy: -177.912 Base-Backbone interact. energy: -0.746 local terms energy: -176.134650 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -544.065208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.065208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065208 (E_RNA) where: Base-Base interactions energy: -387.204 where: short stacking energy: -172.716 Base-Backbone interact. energy: -0.276 local terms energy: -156.585736 where: bonds (distance) C4'-P energy: -24.574 bonds (distance) P-C4' energy: -26.951 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -23.688 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -539.231128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.231128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.231128 (E_RNA) where: Base-Base interactions energy: -380.054 where: short stacking energy: -166.045 Base-Backbone interact. energy: -0.130 local terms energy: -159.047558 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -28.859 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.094 tors. eta vs tors. theta energy: -44.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -524.481061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.481061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.481061 (E_RNA) where: Base-Base interactions energy: -369.185 where: short stacking energy: -151.494 Base-Backbone interact. energy: -0.960 local terms energy: -154.335158 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -19.517 tors. eta vs tors. theta energy: -39.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -458.047374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.047374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.047374 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -146.452 Base-Backbone interact. energy: 1.771 local terms energy: -125.851392 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -28.495 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -37.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -457.074759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.074759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.074759 (E_RNA) where: Base-Base interactions energy: -313.294 where: short stacking energy: -145.259 Base-Backbone interact. energy: 0.249 local terms energy: -144.029366 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -230.703407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.703407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.703407 (E_RNA) where: Base-Base interactions energy: -130.930 where: short stacking energy: -60.134 Base-Backbone interact. energy: 0.408 local terms energy: -100.181131 where: bonds (distance) C4'-P energy: -24.407 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -28.058 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: 1.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -294.709378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.709378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.709378 (E_RNA) where: Base-Base interactions energy: -176.589 where: short stacking energy: -76.186 Base-Backbone interact. energy: 0.809 local terms energy: -118.929553 where: bonds (distance) C4'-P energy: -22.398 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -22.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -619.556972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.556972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.556972 (E_RNA) where: Base-Base interactions energy: -452.208 where: short stacking energy: -181.144 Base-Backbone interact. energy: -0.742 local terms energy: -166.607148 where: bonds (distance) C4'-P energy: -35.808 bonds (distance) P-C4' energy: -31.479 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.241 tors. eta vs tors. theta energy: -46.791 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: 5 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -577.433773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.433773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.433773 (E_RNA) where: Base-Base interactions energy: -398.961 where: short stacking energy: -173.989 Base-Backbone interact. energy: -0.378 local terms energy: -178.095324 where: bonds (distance) C4'-P energy: -30.141 bonds (distance) P-C4' energy: -33.378 flat angles C4'-P-C4' energy: -39.408 flat angles P-C4'-P energy: -27.937 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -561.344020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.344020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.344020 (E_RNA) where: Base-Base interactions energy: -405.052 where: short stacking energy: -176.548 Base-Backbone interact. energy: -1.054 local terms energy: -155.237640 where: bonds (distance) C4'-P energy: -32.020 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -34.672 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -46.338 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: 3 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -543.733469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.733469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.733469 (E_RNA) where: Base-Base interactions energy: -385.084 where: short stacking energy: -161.024 Base-Backbone interact. energy: -0.911 local terms energy: -157.738300 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -31.659 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -44.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -550.883443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.883443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.883443 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -171.292 Base-Backbone interact. energy: -0.156 local terms energy: -149.440498 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -33.349 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -44.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -532.072904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.072904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.072904 (E_RNA) where: Base-Base interactions energy: -372.840 where: short stacking energy: -165.469 Base-Backbone interact. energy: 0.056 local terms energy: -159.289379 where: bonds (distance) C4'-P energy: -28.013 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -51.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -461.673977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.673977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.673977 (E_RNA) where: Base-Base interactions energy: -326.366 where: short stacking energy: -135.063 Base-Backbone interact. energy: -0.443 local terms energy: -134.864317 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -36.713 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: 9 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -446.122923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.122923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.122923 (E_RNA) where: Base-Base interactions energy: -289.780 where: short stacking energy: -119.750 Base-Backbone interact. energy: -0.225 local terms energy: -156.118301 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -37.217 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -36.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -335.497009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.497009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.497009 (E_RNA) where: Base-Base interactions energy: -228.403 where: short stacking energy: -104.937 Base-Backbone interact. energy: -0.196 local terms energy: -106.898138 where: bonds (distance) C4'-P energy: -20.010 bonds (distance) P-C4' energy: -21.685 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -16.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -231.986815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.986815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.986815 (E_RNA) where: Base-Base interactions energy: -124.178 where: short stacking energy: -63.318 Base-Backbone interact. energy: -0.313 local terms energy: -107.496037 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -25.118 flat angles P-C4'-P energy: -17.869 tors. eta vs tors. theta energy: -8.378 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: 1, replica: 8 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -611.348132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.348132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.348132 (E_RNA) where: Base-Base interactions energy: -434.521 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.409 local terms energy: -176.417737 where: bonds (distance) C4'-P energy: -35.671 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -29.034 tors. eta vs tors. theta energy: -44.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -581.169262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.169262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.169262 (E_RNA) where: Base-Base interactions energy: -414.544 where: short stacking energy: -170.403 Base-Backbone interact. energy: -1.525 local terms energy: -165.100007 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -32.855 flat angles P-C4'-P energy: -24.451 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -564.236965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.236965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.236965 (E_RNA) where: Base-Base interactions energy: -384.223 where: short stacking energy: -162.516 Base-Backbone interact. energy: -1.441 local terms energy: -178.572971 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -37.360 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -48.820 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: 3 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -549.438279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.438279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.438279 (E_RNA) where: Base-Base interactions energy: -385.725 where: short stacking energy: -159.173 Base-Backbone interact. energy: -1.528 local terms energy: -162.185636 where: bonds (distance) C4'-P energy: -26.650 bonds (distance) P-C4' energy: -33.398 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -546.418525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.418525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.418525 (E_RNA) where: Base-Base interactions energy: -380.788 where: short stacking energy: -160.986 Base-Backbone interact. energy: 1.985 local terms energy: -167.615532 where: bonds (distance) C4'-P energy: -29.773 bonds (distance) P-C4' energy: -35.327 flat angles C4'-P-C4' energy: -31.971 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -46.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -530.374835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.374835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.374835 (E_RNA) where: Base-Base interactions energy: -372.617 where: short stacking energy: -168.534 Base-Backbone interact. energy: -0.262 local terms energy: -157.495322 where: bonds (distance) C4'-P energy: -30.510 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -21.721 tors. eta vs tors. theta energy: -45.992 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: 1 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -482.584134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.584134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.584134 (E_RNA) where: Base-Base interactions energy: -335.760 where: short stacking energy: -145.523 Base-Backbone interact. energy: -0.075 local terms energy: -146.749645 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -32.315 flat angles P-C4'-P energy: -20.141 tors. eta vs tors. theta energy: -39.830 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: 431 Temperature: 1.250000 Total energy: -450.601137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.601137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.601137 (E_RNA) where: Base-Base interactions energy: -305.169 where: short stacking energy: -117.489 Base-Backbone interact. energy: -1.014 local terms energy: -144.418881 where: bonds (distance) C4'-P energy: -24.613 bonds (distance) P-C4' energy: -33.193 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -31.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -334.879809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.879809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.879809 (E_RNA) where: Base-Base interactions energy: -218.571 where: short stacking energy: -109.468 Base-Backbone interact. energy: 2.742 local terms energy: -119.051302 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -30.575 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -24.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -273.443498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.443498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.443498 (E_RNA) where: Base-Base interactions energy: -167.073 where: short stacking energy: -85.909 Base-Backbone interact. energy: 1.247 local terms energy: -107.617873 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.910 flat angles C4'-P-C4' energy: -30.479 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -9.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -618.407709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.407709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.407709 (E_RNA) where: Base-Base interactions energy: -446.210 where: short stacking energy: -182.323 Base-Backbone interact. energy: -0.504 local terms energy: -171.694166 where: bonds (distance) C4'-P energy: -33.845 bonds (distance) P-C4' energy: -30.480 flat angles C4'-P-C4' energy: -35.681 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -568.694111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.694111 (E_RNA) where: Base-Base interactions energy: -390.770 where: short stacking energy: -177.372 Base-Backbone interact. energy: -0.814 local terms energy: -177.110071 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -32.869 flat angles C4'-P-C4' energy: -38.381 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -50.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -552.242290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.242290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242290 (E_RNA) where: Base-Base interactions energy: -386.127 where: short stacking energy: -173.598 Base-Backbone interact. energy: -0.101 local terms energy: -166.013956 where: bonds (distance) C4'-P energy: -30.205 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -35.821 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -45.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -552.558536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.558536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.558536 (E_RNA) where: Base-Base interactions energy: -397.956 where: short stacking energy: -170.978 Base-Backbone interact. energy: -0.691 local terms energy: -153.911426 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -31.907 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -50.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -534.561946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.561946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.561946 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -167.792 Base-Backbone interact. energy: -0.213 local terms energy: -157.021196 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -30.109 flat angles C4'-P-C4' energy: -34.971 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -44.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -533.101291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.101291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.101291 (E_RNA) where: Base-Base interactions energy: -366.389 where: short stacking energy: -159.083 Base-Backbone interact. energy: 0.009 local terms energy: -166.720556 where: bonds (distance) C4'-P energy: -32.910 bonds (distance) P-C4' energy: -30.978 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -49.037 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: 7, replica: 9 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -459.180276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.180276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.180276 (E_RNA) where: Base-Base interactions energy: -330.067 where: short stacking energy: -130.518 Base-Backbone interact. energy: -1.371 local terms energy: -127.742828 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -18.185 tors. eta vs tors. theta energy: -33.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -466.934849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.934849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.934849 (E_RNA) where: Base-Base interactions energy: -323.581 where: short stacking energy: -128.175 Base-Backbone interact. energy: -1.270 local terms energy: -142.083649 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -32.645 flat angles P-C4'-P energy: -17.832 tors. eta vs tors. theta energy: -36.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -320.919424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.919424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.919424 (E_RNA) where: Base-Base interactions energy: -204.425 where: short stacking energy: -94.535 Base-Backbone interact. energy: -0.968 local terms energy: -115.526423 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -20.102 tors. eta vs tors. theta energy: -21.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -295.498326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.498326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.498326 (E_RNA) where: Base-Base interactions energy: -185.662 where: short stacking energy: -86.439 Base-Backbone interact. energy: -0.163 local terms energy: -109.673290 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -17.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -607.742615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.742615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.742615 (E_RNA) where: Base-Base interactions energy: -432.605 where: short stacking energy: -172.803 Base-Backbone interact. energy: -2.432 local terms energy: -172.705757 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -34.990 flat angles C4'-P-C4' energy: -36.721 flat angles P-C4'-P energy: -27.188 tors. eta vs tors. theta energy: -46.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -587.406577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.406577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.406577 (E_RNA) where: Base-Base interactions energy: -414.925 where: short stacking energy: -167.091 Base-Backbone interact. energy: -1.186 local terms energy: -171.295835 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -24.922 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -555.962782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.962782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.962782 (E_RNA) where: Base-Base interactions energy: -383.534 where: short stacking energy: -160.267 Base-Backbone interact. energy: 0.074 local terms energy: -172.502612 where: bonds (distance) C4'-P energy: -29.076 bonds (distance) P-C4' energy: -36.987 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -46.166 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -560.607719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.607719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.607719 (E_RNA) where: Base-Base interactions energy: -386.042 where: short stacking energy: -169.578 Base-Backbone interact. energy: -1.617 local terms energy: -172.948637 where: bonds (distance) C4'-P energy: -35.071 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -542.479217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.479217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.479217 (E_RNA) where: Base-Base interactions energy: -389.143 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.903 local terms energy: -152.433525 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -39.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -528.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.793838 (E_RNA) where: Base-Base interactions energy: -366.032 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.897 local terms energy: -161.865091 where: bonds (distance) C4'-P energy: -30.001 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -22.993 tors. eta vs tors. theta energy: -46.763 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: 9 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -468.274011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.274011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.274011 (E_RNA) where: Base-Base interactions energy: -321.683 where: short stacking energy: -142.121 Base-Backbone interact. energy: -0.444 local terms energy: -146.146988 where: bonds (distance) C4'-P energy: -23.186 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -30.587 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -41.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -439.322598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.322598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.322598 (E_RNA) where: Base-Base interactions energy: -320.682 where: short stacking energy: -128.946 Base-Backbone interact. energy: -0.471 local terms energy: -118.169801 where: bonds (distance) C4'-P energy: -18.826 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -15.243 tors. eta vs tors. theta energy: -35.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -305.722211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.722211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.722211 (E_RNA) where: Base-Base interactions energy: -180.607 where: short stacking energy: -79.237 Base-Backbone interact. energy: -1.086 local terms energy: -124.029101 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -26.878 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -17.924 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: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -277.573206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.573206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.573206 (E_RNA) where: Base-Base interactions energy: -180.669 where: short stacking energy: -84.976 Base-Backbone interact. energy: 4.252 local terms energy: -101.156961 where: bonds (distance) C4'-P energy: -23.109 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -29.812 flat angles P-C4'-P energy: -7.993 tors. eta vs tors. theta energy: -14.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -592.825866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.825866 (E_RNA) where: Base-Base interactions energy: -424.228 where: short stacking energy: -173.931 Base-Backbone interact. energy: -1.530 local terms energy: -167.068250 where: bonds (distance) C4'-P energy: -32.120 bonds (distance) P-C4' energy: -26.862 flat angles C4'-P-C4' energy: -37.113 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -44.216 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -595.207325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.207325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.207325 (E_RNA) where: Base-Base interactions energy: -426.850 where: short stacking energy: -167.509 Base-Backbone interact. energy: -0.398 local terms energy: -167.959120 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -34.929 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -44.979 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: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -559.180050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.180050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.180050 (E_RNA) where: Base-Base interactions energy: -410.828 where: short stacking energy: -177.912 Base-Backbone interact. energy: -0.100 local terms energy: -148.252350 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -550.861784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.861784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.861784 (E_RNA) where: Base-Base interactions energy: -383.628 where: short stacking energy: -173.510 Base-Backbone interact. energy: -0.050 local terms energy: -167.183412 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -33.071 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -47.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -547.537827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.537827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.537827 (E_RNA) where: Base-Base interactions energy: -382.833 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.573 local terms energy: -164.131696 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -28.725 flat angles C4'-P-C4' energy: -30.984 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -45.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -521.322648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.322648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.322648 (E_RNA) where: Base-Base interactions energy: -364.336 where: short stacking energy: -152.637 Base-Backbone interact. energy: -1.099 local terms energy: -155.887770 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -40.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -467.562188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.562188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.562188 (E_RNA) where: Base-Base interactions energy: -320.407 where: short stacking energy: -137.632 Base-Backbone interact. energy: 0.123 local terms energy: -147.278088 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -33.446 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -33.920 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: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -429.766643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.766643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.766643 (E_RNA) where: Base-Base interactions energy: -301.868 where: short stacking energy: -126.552 Base-Backbone interact. energy: -0.106 local terms energy: -127.792741 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -23.471 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -14.824 tors. eta vs tors. theta energy: -35.801 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: 9, replica: 7 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -286.864415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.864415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.864415 (E_RNA) where: Base-Base interactions energy: -194.780 where: short stacking energy: -81.951 Base-Backbone interact. energy: -0.116 local terms energy: -91.967755 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -14.594 flat angles P-C4'-P energy: -19.299 tors. eta vs tors. theta energy: -14.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -274.217308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.217308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.217308 (E_RNA) where: Base-Base interactions energy: -163.197 where: short stacking energy: -88.748 Base-Backbone interact. energy: -1.320 local terms energy: -109.700699 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -11.242 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: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -585.690676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.690676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.690676 (E_RNA) where: Base-Base interactions energy: -413.890 where: short stacking energy: -167.719 Base-Backbone interact. energy: -0.429 local terms energy: -171.371702 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -40.063 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -45.870 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -595.289110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.289110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.289110 (E_RNA) where: Base-Base interactions energy: -425.432 where: short stacking energy: -171.403 Base-Backbone interact. energy: -0.995 local terms energy: -168.862838 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -33.725 flat angles C4'-P-C4' energy: -33.707 flat angles P-C4'-P energy: -25.906 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -544.671702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.671702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671702 (E_RNA) where: Base-Base interactions energy: -381.197 where: short stacking energy: -172.213 Base-Backbone interact. energy: -0.172 local terms energy: -163.302978 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -32.030 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -48.090 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: 5 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -547.289740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.289740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.289740 (E_RNA) where: Base-Base interactions energy: -377.662 where: short stacking energy: -171.096 Base-Backbone interact. energy: -0.023 local terms energy: -169.604474 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -35.275 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -50.387 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: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -548.919839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.919839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.919839 (E_RNA) where: Base-Base interactions energy: -391.164 where: short stacking energy: -158.831 Base-Backbone interact. energy: -1.877 local terms energy: -155.878367 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -529.393854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.393854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.393854 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -160.035 Base-Backbone interact. energy: -0.315 local terms energy: -151.639934 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -43.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -450.855137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.855137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.855137 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -128.508 Base-Backbone interact. energy: -0.676 local terms energy: -121.311746 where: bonds (distance) C4'-P energy: -22.602 bonds (distance) P-C4' energy: -17.090 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -428.307936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.307936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.307936 (E_RNA) where: Base-Base interactions energy: -298.788 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.910 local terms energy: -128.609543 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -26.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -268.620791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.620791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.620791 (E_RNA) where: Base-Base interactions energy: -163.572 where: short stacking energy: -76.933 Base-Backbone interact. energy: -2.056 local terms energy: -102.992181 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -24.896 flat angles C4'-P-C4' energy: -26.128 flat angles P-C4'-P energy: -9.573 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: 10, replica: 10 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -291.012776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.012776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.012776 (E_RNA) where: Base-Base interactions energy: -187.235 where: short stacking energy: -93.999 Base-Backbone interact. energy: 0.498 local terms energy: -104.275359 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -22.536 flat angles P-C4'-P energy: -16.989 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: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -607.856379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.856379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.856379 (E_RNA) where: Base-Base interactions energy: -441.283 where: short stacking energy: -172.429 Base-Backbone interact. energy: -0.973 local terms energy: -165.600600 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -31.547 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -46.932 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: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -572.718894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.718894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.718894 (E_RNA) where: Base-Base interactions energy: -399.195 where: short stacking energy: -164.056 Base-Backbone interact. energy: -0.823 local terms energy: -172.701031 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -38.067 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -46.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -564.983200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.983200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.983200 (E_RNA) where: Base-Base interactions energy: -389.963 where: short stacking energy: -165.502 Base-Backbone interact. energy: -0.120 local terms energy: -174.899508 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -47.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -550.653945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.653945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.653945 (E_RNA) where: Base-Base interactions energy: -392.651 where: short stacking energy: -162.374 Base-Backbone interact. energy: -0.261 local terms energy: -157.741016 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -34.248 flat angles C4'-P-C4' energy: -29.646 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -44.614 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: 4 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -542.102001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.102001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.102001 (E_RNA) where: Base-Base interactions energy: -376.299 where: short stacking energy: -157.305 Base-Backbone interact. energy: -0.788 local terms energy: -165.014635 where: bonds (distance) C4'-P energy: -36.360 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -43.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -527.850484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.850484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.850484 (E_RNA) where: Base-Base interactions energy: -379.859 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.176 local terms energy: -147.816252 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -32.912 flat angles C4'-P-C4' energy: -30.994 flat angles P-C4'-P energy: -12.339 tors. eta vs tors. theta energy: -44.083 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -451.355918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.355918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.355918 (E_RNA) where: Base-Base interactions energy: -325.848 where: short stacking energy: -124.338 Base-Backbone interact. energy: 0.453 local terms energy: -125.961254 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -24.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -438.253573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.253573 (E_RNA) where: Base-Base interactions energy: -311.067 where: short stacking energy: -122.915 Base-Backbone interact. energy: 2.751 local terms energy: -129.937780 where: bonds (distance) C4'-P energy: -23.210 bonds (distance) P-C4' energy: -31.516 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -19.227 tors. eta vs tors. theta energy: -25.016 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: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -321.884121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.884121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.884121 (E_RNA) where: Base-Base interactions energy: -199.056 where: short stacking energy: -117.036 Base-Backbone interact. energy: -0.234 local terms energy: -122.593605 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -35.971 flat angles P-C4'-P energy: -8.654 tors. eta vs tors. theta energy: -25.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -233.423794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.423794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.423794 (E_RNA) where: Base-Base interactions energy: -137.561 where: short stacking energy: -77.674 Base-Backbone interact. energy: 1.103 local terms energy: -96.965972 where: bonds (distance) C4'-P energy: -29.543 bonds (distance) P-C4' energy: -22.618 flat angles C4'-P-C4' energy: -20.370 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -6.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -599.782491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.782491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.782491 (E_RNA) where: Base-Base interactions energy: -432.802 where: short stacking energy: -177.783 Base-Backbone interact. energy: -0.445 local terms energy: -166.535417 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -47.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -578.300819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.300819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.300819 (E_RNA) where: Base-Base interactions energy: -408.366 where: short stacking energy: -180.119 Base-Backbone interact. energy: -2.732 local terms energy: -167.202778 where: bonds (distance) C4'-P energy: -31.278 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -572.904627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.904627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.904627 (E_RNA) where: Base-Base interactions energy: -400.748 where: short stacking energy: -182.219 Base-Backbone interact. energy: -0.096 local terms energy: -172.060906 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.925 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -565.269915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.269915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269915 (E_RNA) where: Base-Base interactions energy: -407.547 where: short stacking energy: -165.318 Base-Backbone interact. energy: -0.228 local terms energy: -157.494990 where: bonds (distance) C4'-P energy: -28.104 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -43.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -506.891296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.891296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.891296 (E_RNA) where: Base-Base interactions energy: -371.224 where: short stacking energy: -157.123 Base-Backbone interact. energy: -0.329 local terms energy: -135.338128 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -28.939 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -32.122 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -476.953976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.953976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.953976 (E_RNA) where: Base-Base interactions energy: -327.495 where: short stacking energy: -135.467 Base-Backbone interact. energy: -0.483 local terms energy: -148.975783 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -38.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -532.621536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.621536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.621536 (E_RNA) where: Base-Base interactions energy: -374.779 where: short stacking energy: -160.650 Base-Backbone interact. energy: -1.042 local terms energy: -156.800048 where: bonds (distance) C4'-P energy: -30.047 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.848 tors. eta vs tors. theta energy: -48.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -454.631492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.631492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.631492 (E_RNA) where: Base-Base interactions energy: -328.684 where: short stacking energy: -129.731 Base-Backbone interact. energy: -0.316 local terms energy: -125.631365 where: bonds (distance) C4'-P energy: -17.493 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -35.537 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: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -302.139440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.139440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.139440 (E_RNA) where: Base-Base interactions energy: -194.078 where: short stacking energy: -96.952 Base-Backbone interact. energy: -0.959 local terms energy: -107.102202 where: bonds (distance) C4'-P energy: -15.652 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -19.948 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: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -269.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.744126 (E_RNA) where: Base-Base interactions energy: -168.871 where: short stacking energy: -78.259 Base-Backbone interact. energy: -1.281 local terms energy: -99.591880 where: bonds (distance) C4'-P energy: -17.958 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -6.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -592.358768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.358768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.358768 (E_RNA) where: Base-Base interactions energy: -426.360 where: short stacking energy: -181.880 Base-Backbone interact. energy: -0.042 local terms energy: -165.956554 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -35.459 flat angles P-C4'-P energy: -18.592 tors. eta vs tors. theta energy: -47.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -591.440517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.440517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.440517 (E_RNA) where: Base-Base interactions energy: -426.152 where: short stacking energy: -170.457 Base-Backbone interact. energy: -0.914 local terms energy: -164.374998 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -50.425 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -567.667976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.667976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.667976 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -157.190 Base-Backbone interact. energy: 0.018 local terms energy: -163.258885 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -34.537 flat angles C4'-P-C4' energy: -38.399 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -42.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -543.176874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.176874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.176874 (E_RNA) where: Base-Base interactions energy: -371.741 where: short stacking energy: -161.108 Base-Backbone interact. energy: -0.836 local terms energy: -170.600151 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -541.480949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.480949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.480949 (E_RNA) where: Base-Base interactions energy: -379.864 where: short stacking energy: -167.056 Base-Backbone interact. energy: -0.369 local terms energy: -161.247976 where: bonds (distance) C4'-P energy: -32.739 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -17.766 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -484.441784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.441784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.441784 (E_RNA) where: Base-Base interactions energy: -339.231 where: short stacking energy: -130.962 Base-Backbone interact. energy: -0.028 local terms energy: -145.182454 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -30.365 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -39.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -509.422739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.422739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422739 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -150.991 Base-Backbone interact. energy: -0.331 local terms energy: -157.002042 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -44.654 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -433.751106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.751106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.751106 (E_RNA) where: Base-Base interactions energy: -308.535 where: short stacking energy: -126.801 Base-Backbone interact. energy: -1.191 local terms energy: -124.024971 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.490 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -11.748 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -290.155750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.155750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.155750 (E_RNA) where: Base-Base interactions energy: -175.875 where: short stacking energy: -102.452 Base-Backbone interact. energy: -0.551 local terms energy: -113.729971 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -20.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -226.037526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.037526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.037526 (E_RNA) where: Base-Base interactions energy: -123.971 where: short stacking energy: -71.642 Base-Backbone interact. energy: -0.712 local terms energy: -101.353619 where: bonds (distance) C4'-P energy: -26.399 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -7.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -592.072608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.072608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.072608 (E_RNA) where: Base-Base interactions energy: -417.452 where: short stacking energy: -183.472 Base-Backbone interact. energy: -0.367 local terms energy: -174.253570 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -31.339 flat angles C4'-P-C4' energy: -38.092 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -607.855581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.855581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.855581 (E_RNA) where: Base-Base interactions energy: -425.303 where: short stacking energy: -178.225 Base-Backbone interact. energy: -2.516 local terms energy: -180.037128 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -52.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -560.906156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.906156 (E_RNA) where: Base-Base interactions energy: -396.469 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.180 local terms energy: -164.256453 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.902 tors. eta vs tors. theta energy: -48.325 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: 4, replica: 2 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -542.773062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.773062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.773062 (E_RNA) where: Base-Base interactions energy: -374.588 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.379 local terms energy: -167.805246 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -46.562 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: 5, replica: 5 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -548.595770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.595770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595770 (E_RNA) where: Base-Base interactions energy: -389.369 where: short stacking energy: -168.148 Base-Backbone interact. energy: -0.045 local terms energy: -159.181062 where: bonds (distance) C4'-P energy: -23.436 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -46.572 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: 6 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -548.697433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.697433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.697433 (E_RNA) where: Base-Base interactions energy: -400.262 where: short stacking energy: -169.959 Base-Backbone interact. energy: -0.013 local terms energy: -148.422150 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -23.320 flat angles C4'-P-C4' energy: -34.492 flat angles P-C4'-P energy: -14.743 tors. eta vs tors. theta energy: -48.411 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: 9 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -471.844328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.844328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.844328 (E_RNA) where: Base-Base interactions energy: -330.364 where: short stacking energy: -138.176 Base-Backbone interact. energy: 0.837 local terms energy: -142.316802 where: bonds (distance) C4'-P energy: -24.842 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -36.018 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: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -439.144386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.144386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.144386 (E_RNA) where: Base-Base interactions energy: -300.276 where: short stacking energy: -121.499 Base-Backbone interact. energy: -1.171 local terms energy: -137.698025 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.467 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: 439 Temperature: 1.300000 Total energy: -274.570044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.570044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.570044 (E_RNA) where: Base-Base interactions energy: -158.019 where: short stacking energy: -74.225 Base-Backbone interact. energy: 1.864 local terms energy: -118.414579 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -29.768 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -15.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -297.504756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.504756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.504756 (E_RNA) where: Base-Base interactions energy: -188.833 where: short stacking energy: -87.829 Base-Backbone interact. energy: -0.250 local terms energy: -108.422334 where: bonds (distance) C4'-P energy: -19.277 bonds (distance) P-C4' energy: -32.905 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -16.427 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: 1, replica: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -609.971425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.971425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.971425 (E_RNA) where: Base-Base interactions energy: -434.328 where: short stacking energy: -177.263 Base-Backbone interact. energy: -2.692 local terms energy: -172.950915 where: bonds (distance) C4'-P energy: -32.667 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -35.105 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.737 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -585.591194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.591194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.591194 (E_RNA) where: Base-Base interactions energy: -411.764 where: short stacking energy: -169.288 Base-Backbone interact. energy: -1.820 local terms energy: -172.007258 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -47.637 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: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -565.477137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.477137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.477137 (E_RNA) where: Base-Base interactions energy: -392.824 where: short stacking energy: -180.430 Base-Backbone interact. energy: -0.350 local terms energy: -172.302700 where: bonds (distance) C4'-P energy: -34.532 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -549.100373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.100373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.100373 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -165.371 Base-Backbone interact. energy: -0.199 local terms energy: -157.167802 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -46.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -542.734094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.734094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.734094 (E_RNA) where: Base-Base interactions energy: -387.984 where: short stacking energy: -158.385 Base-Backbone interact. energy: -0.649 local terms energy: -154.101047 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -30.810 flat angles P-C4'-P energy: -21.511 tors. eta vs tors. theta energy: -45.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -534.468099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.468099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.468099 (E_RNA) where: Base-Base interactions energy: -383.168 where: short stacking energy: -160.841 Base-Backbone interact. energy: -0.143 local terms energy: -151.157443 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -23.804 tors. eta vs tors. theta energy: -42.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -452.999812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.999812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.999812 (E_RNA) where: Base-Base interactions energy: -307.315 where: short stacking energy: -119.999 Base-Backbone interact. energy: -0.297 local terms energy: -145.388390 where: bonds (distance) C4'-P energy: -28.634 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -33.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -437.869120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.869120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.869120 (E_RNA) where: Base-Base interactions energy: -306.309 where: short stacking energy: -124.668 Base-Backbone interact. energy: -0.073 local terms energy: -131.487280 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -22.921 tors. eta vs tors. theta energy: -31.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -303.799597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.799597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.799597 (E_RNA) where: Base-Base interactions energy: -202.132 where: short stacking energy: -94.298 Base-Backbone interact. energy: 0.526 local terms energy: -102.194131 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -23.982 flat angles C4'-P-C4' energy: -19.445 flat angles P-C4'-P energy: -17.622 tors. eta vs tors. theta energy: -10.960 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: 10, replica: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -245.127864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.127864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.127864 (E_RNA) where: Base-Base interactions energy: -139.700 where: short stacking energy: -72.645 Base-Backbone interact. energy: -0.149 local terms energy: -105.278814 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -26.312 flat angles C4'-P-C4' energy: -33.256 flat angles P-C4'-P energy: -9.249 tors. eta vs tors. theta energy: -10.194 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -588.555048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.555048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.555048 (E_RNA) where: Base-Base interactions energy: -413.535 where: short stacking energy: -169.802 Base-Backbone interact. energy: -2.951 local terms energy: -172.068713 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -35.446 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -571.646562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.646562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.646562 (E_RNA) where: Base-Base interactions energy: -395.193 where: short stacking energy: -169.801 Base-Backbone interact. energy: -0.009 local terms energy: -176.444382 where: bonds (distance) C4'-P energy: -33.118 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -37.719 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -567.523559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.523559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.523559 (E_RNA) where: Base-Base interactions energy: -392.342 where: short stacking energy: -165.793 Base-Backbone interact. energy: -1.843 local terms energy: -173.338835 where: bonds (distance) C4'-P energy: -32.624 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -27.800 tors. eta vs tors. theta energy: -48.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -551.331945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.331945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.331945 (E_RNA) where: Base-Base interactions energy: -388.532 where: short stacking energy: -159.745 Base-Backbone interact. energy: -0.775 local terms energy: -162.025651 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -24.244 tors. eta vs tors. theta energy: -44.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -530.377616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.377616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.377616 (E_RNA) where: Base-Base interactions energy: -367.230 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.663 local terms energy: -162.484616 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -35.759 flat angles P-C4'-P energy: -24.004 tors. eta vs tors. theta energy: -43.412 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: 5 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -535.241711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.241711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.241711 (E_RNA) where: Base-Base interactions energy: -373.318 where: short stacking energy: -167.226 Base-Backbone interact. energy: -0.004 local terms energy: -161.919355 where: bonds (distance) C4'-P energy: -32.091 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -39.547 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -43.210 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: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -450.696266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.696266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.696266 (E_RNA) where: Base-Base interactions energy: -309.670 where: short stacking energy: -130.977 Base-Backbone interact. energy: -0.668 local terms energy: -140.358070 where: bonds (distance) C4'-P energy: -26.300 bonds (distance) P-C4' energy: -22.717 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -34.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -449.577092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.577092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.577092 (E_RNA) where: Base-Base interactions energy: -307.279 where: short stacking energy: -130.332 Base-Backbone interact. energy: 0.942 local terms energy: -143.240639 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -31.358 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -21.197 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -312.397406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.397406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.397406 (E_RNA) where: Base-Base interactions energy: -202.098 where: short stacking energy: -90.116 Base-Backbone interact. energy: -0.144 local terms energy: -110.155036 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -23.244 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -17.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -246.332394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.332394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.332394 (E_RNA) where: Base-Base interactions energy: -142.134 where: short stacking energy: -78.671 Base-Backbone interact. energy: 1.285 local terms energy: -105.483303 where: bonds (distance) C4'-P energy: -28.816 bonds (distance) P-C4' energy: -21.188 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -12.998 tors. eta vs tors. theta energy: -11.671 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: 1, replica: 8 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -612.918642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.918642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.918642 (E_RNA) where: Base-Base interactions energy: -436.013 where: short stacking energy: -176.481 Base-Backbone interact. energy: -1.484 local terms energy: -175.421430 where: bonds (distance) C4'-P energy: -32.920 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -567.531095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.531095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531095 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -175.849 Base-Backbone interact. energy: -0.036 local terms energy: -167.209098 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -29.053 flat angles C4'-P-C4' energy: -36.587 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -48.814 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: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -564.432259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.432259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.432259 (E_RNA) where: Base-Base interactions energy: -397.145 where: short stacking energy: -159.756 Base-Backbone interact. energy: -1.558 local terms energy: -165.729477 where: bonds (distance) C4'-P energy: -28.871 bonds (distance) P-C4' energy: -30.011 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -42.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -556.875049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.875049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.875049 (E_RNA) where: Base-Base interactions energy: -399.135 where: short stacking energy: -161.590 Base-Backbone interact. energy: -0.414 local terms energy: -157.325846 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -549.667715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.667715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.667715 (E_RNA) where: Base-Base interactions energy: -396.517 where: short stacking energy: -175.859 Base-Backbone interact. energy: 6.780 local terms energy: -159.930823 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -32.001 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -45.143 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: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -531.217738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.217738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.217738 (E_RNA) where: Base-Base interactions energy: -367.836 where: short stacking energy: -159.353 Base-Backbone interact. energy: 1.130 local terms energy: -164.511858 where: bonds (distance) C4'-P energy: -35.422 bonds (distance) P-C4' energy: -33.790 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -43.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -476.379530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.379530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.379530 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -147.546 Base-Backbone interact. energy: -0.632 local terms energy: -137.707333 where: bonds (distance) C4'-P energy: -22.921 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -470.890785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.890785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.890785 (E_RNA) where: Base-Base interactions energy: -321.187 where: short stacking energy: -148.967 Base-Backbone interact. energy: 2.562 local terms energy: -152.265249 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -33.785 flat angles P-C4'-P energy: -15.289 tors. eta vs tors. theta energy: -43.416 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: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -296.761150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.761150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.761150 (E_RNA) where: Base-Base interactions energy: -175.900 where: short stacking energy: -96.369 Base-Backbone interact. energy: 1.297 local terms energy: -122.157937 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -24.881 flat angles P-C4'-P energy: -18.051 tors. eta vs tors. theta energy: -22.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -287.789437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.789437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.789437 (E_RNA) where: Base-Base interactions energy: -171.318 where: short stacking energy: -92.069 Base-Backbone interact. energy: 2.892 local terms energy: -119.363933 where: bonds (distance) C4'-P energy: -27.905 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -21.294 flat angles P-C4'-P energy: -16.315 tors. eta vs tors. theta energy: -21.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -615.659771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.659771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.659771 (E_RNA) where: Base-Base interactions energy: -436.404 where: short stacking energy: -187.465 Base-Backbone interact. energy: -0.478 local terms energy: -178.777572 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -33.983 flat angles C4'-P-C4' energy: -36.855 flat angles P-C4'-P energy: -28.927 tors. eta vs tors. theta energy: -51.602 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: 2 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.543759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.543759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.543759 (E_RNA) where: Base-Base interactions energy: -402.758 where: short stacking energy: -171.191 Base-Backbone interact. energy: 1.386 local terms energy: -180.171640 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -37.102 flat angles C4'-P-C4' energy: -37.738 flat angles P-C4'-P energy: -26.675 tors. eta vs tors. theta energy: -45.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -564.060974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.060974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.060974 (E_RNA) where: Base-Base interactions energy: -398.289 where: short stacking energy: -160.793 Base-Backbone interact. energy: -1.202 local terms energy: -164.569051 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -33.946 flat angles C4'-P-C4' energy: -34.664 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -45.974 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: 3 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -532.420203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.420203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.420203 (E_RNA) where: Base-Base interactions energy: -368.208 where: short stacking energy: -152.187 Base-Backbone interact. energy: -0.836 local terms energy: -163.376598 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -25.027 tors. eta vs tors. theta energy: -36.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -524.640314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.640314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.640314 (E_RNA) where: Base-Base interactions energy: -367.049 where: short stacking energy: -169.610 Base-Backbone interact. energy: -0.168 local terms energy: -157.422855 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -47.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -532.594850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.594850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.594850 (E_RNA) where: Base-Base interactions energy: -385.579 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.314 local terms energy: -146.702598 where: bonds (distance) C4'-P energy: -20.180 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -43.053 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: 443 Temperature: 1.200000 Total energy: -459.734173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734173 (E_RNA) where: Base-Base interactions energy: -316.500 where: short stacking energy: -127.803 Base-Backbone interact. energy: -0.174 local terms energy: -143.059922 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.538 tors. eta vs tors. theta energy: -34.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -474.088088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.088088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.088088 (E_RNA) where: Base-Base interactions energy: -335.930 where: short stacking energy: -144.586 Base-Backbone interact. energy: -0.200 local terms energy: -137.958750 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -25.451 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -16.900 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -282.722379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.722379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.722379 (E_RNA) where: Base-Base interactions energy: -168.778 where: short stacking energy: -87.361 Base-Backbone interact. energy: -0.436 local terms energy: -113.507928 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.148 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -10.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -303.154312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.154312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.154312 (E_RNA) where: Base-Base interactions energy: -184.965 where: short stacking energy: -93.746 Base-Backbone interact. energy: -0.396 local terms energy: -117.793552 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -13.464 tors. eta vs tors. theta energy: -19.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -621.167779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.167779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.167779 (E_RNA) where: Base-Base interactions energy: -455.720 where: short stacking energy: -183.110 Base-Backbone interact. energy: 0.303 local terms energy: -165.750433 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -32.558 flat angles C4'-P-C4' energy: -38.101 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -48.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -574.101579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.101579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.101579 (E_RNA) where: Base-Base interactions energy: -398.104 where: short stacking energy: -176.799 Base-Backbone interact. energy: -0.383 local terms energy: -175.614746 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -50.530 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: 3, replica: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -576.875994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.875994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.875994 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -163.123 Base-Backbone interact. energy: -1.409 local terms energy: -171.255868 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.516 tors. eta vs tors. theta energy: -49.850 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -544.743239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.743239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.743239 (E_RNA) where: Base-Base interactions energy: -372.547 where: short stacking energy: -158.977 Base-Backbone interact. energy: -0.261 local terms energy: -171.934936 where: bonds (distance) C4'-P energy: -31.059 bonds (distance) P-C4' energy: -30.050 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -48.419 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: 5, replica: 6 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -525.407954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.407954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.407954 (E_RNA) where: Base-Base interactions energy: -360.378 where: short stacking energy: -156.022 Base-Backbone interact. energy: -1.568 local terms energy: -163.462193 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -35.365 flat angles P-C4'-P energy: -20.652 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -525.718075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.718075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.718075 (E_RNA) where: Base-Base interactions energy: -376.449 where: short stacking energy: -157.662 Base-Backbone interact. energy: -0.025 local terms energy: -149.244610 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -27.559 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -18.722 tors. eta vs tors. theta energy: -40.178 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: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -451.437164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.437164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.437164 (E_RNA) where: Base-Base interactions energy: -311.731 where: short stacking energy: -132.890 Base-Backbone interact. energy: -0.148 local terms energy: -139.558670 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -16.551 tors. eta vs tors. theta energy: -35.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -446.974854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.974854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.974854 (E_RNA) where: Base-Base interactions energy: -305.441 where: short stacking energy: -121.202 Base-Backbone interact. energy: -0.310 local terms energy: -141.224362 where: bonds (distance) C4'-P energy: -31.297 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -34.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -281.595223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.595223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.595223 (E_RNA) where: Base-Base interactions energy: -174.117 where: short stacking energy: -86.586 Base-Backbone interact. energy: 0.546 local terms energy: -108.024410 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -30.110 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -12.831 tors. eta vs tors. theta energy: -14.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -288.748782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.748782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.748782 (E_RNA) where: Base-Base interactions energy: -175.699 where: short stacking energy: -83.993 Base-Backbone interact. energy: -0.758 local terms energy: -112.292287 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -21.646 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -17.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -608.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.750761 (E_RNA) where: Base-Base interactions energy: -433.517 where: short stacking energy: -180.505 Base-Backbone interact. energy: -0.511 local terms energy: -174.722186 where: bonds (distance) C4'-P energy: -28.002 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -36.260 flat angles P-C4'-P energy: -27.529 tors. eta vs tors. theta energy: -51.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -593.079299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.079299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.079299 (E_RNA) where: Base-Base interactions energy: -419.304 where: short stacking energy: -177.770 Base-Backbone interact. energy: -0.125 local terms energy: -173.649779 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -35.648 flat angles P-C4'-P energy: -23.048 tors. eta vs tors. theta energy: -50.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -569.032935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.032935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.032935 (E_RNA) where: Base-Base interactions energy: -395.158 where: short stacking energy: -184.530 Base-Backbone interact. energy: -0.675 local terms energy: -173.199683 where: bonds (distance) C4'-P energy: -28.629 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -25.860 tors. eta vs tors. theta energy: -50.358 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: 3 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -550.318927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.318927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.318927 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -166.845 Base-Backbone interact. energy: -0.141 local terms energy: -167.129358 where: bonds (distance) C4'-P energy: -30.086 bonds (distance) P-C4' energy: -32.199 flat angles C4'-P-C4' energy: -35.757 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -46.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -555.525543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.525543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.525543 (E_RNA) where: Base-Base interactions energy: -393.739 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.754 local terms energy: -161.032515 where: bonds (distance) C4'-P energy: -32.202 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -527.814809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.814809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.814809 (E_RNA) where: Base-Base interactions energy: -372.917 where: short stacking energy: -158.918 Base-Backbone interact. energy: -0.302 local terms energy: -154.595903 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -37.630 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -448.305935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.305935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.305935 (E_RNA) where: Base-Base interactions energy: -315.201 where: short stacking energy: -120.838 Base-Backbone interact. energy: -1.065 local terms energy: -132.039959 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -29.510 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -27.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -441.982073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.982073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.982073 (E_RNA) where: Base-Base interactions energy: -309.130 where: short stacking energy: -130.623 Base-Backbone interact. energy: -0.278 local terms energy: -132.573684 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -26.551 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -295.317559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.317559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.317559 (E_RNA) where: Base-Base interactions energy: -190.245 where: short stacking energy: -80.038 Base-Backbone interact. energy: -0.041 local terms energy: -105.031735 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -13.438 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: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -303.441077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.441077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.441077 (E_RNA) where: Base-Base interactions energy: -199.810 where: short stacking energy: -84.194 Base-Backbone interact. energy: 0.212 local terms energy: -103.843103 where: bonds (distance) C4'-P energy: -24.704 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -23.022 flat angles P-C4'-P energy: -17.359 tors. eta vs tors. theta energy: -13.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -613.114381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.114381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.114381 (E_RNA) where: Base-Base interactions energy: -432.013 where: short stacking energy: -180.383 Base-Backbone interact. energy: -0.523 local terms energy: -180.578556 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -49.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -582.405484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.405484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.405484 (E_RNA) where: Base-Base interactions energy: -413.965 where: short stacking energy: -177.749 Base-Backbone interact. energy: -0.866 local terms energy: -167.574690 where: bonds (distance) C4'-P energy: -32.329 bonds (distance) P-C4' energy: -30.555 flat angles C4'-P-C4' energy: -37.489 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -48.106 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -570.155517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.155517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.155517 (E_RNA) where: Base-Base interactions energy: -396.043 where: short stacking energy: -182.110 Base-Backbone interact. energy: -0.246 local terms energy: -173.866835 where: bonds (distance) C4'-P energy: -30.354 bonds (distance) P-C4' energy: -30.492 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -556.524913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.524913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.524913 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -171.800 Base-Backbone interact. energy: -1.338 local terms energy: -164.297637 where: bonds (distance) C4'-P energy: -36.682 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.579 tors. eta vs tors. theta energy: -47.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -543.889529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.889529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.889529 (E_RNA) where: Base-Base interactions energy: -379.896 where: short stacking energy: -174.551 Base-Backbone interact. energy: -0.540 local terms energy: -163.453438 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -29.487 flat angles C4'-P-C4' energy: -33.746 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -49.208 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: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -517.819306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.819306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.819306 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -144.443 Base-Backbone interact. energy: -0.360 local terms energy: -152.123881 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -29.213 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -39.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -464.394910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.394910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.394910 (E_RNA) where: Base-Base interactions energy: -328.232 where: short stacking energy: -132.622 Base-Backbone interact. energy: -1.078 local terms energy: -135.085653 where: bonds (distance) C4'-P energy: -36.742 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -13.015 tors. eta vs tors. theta energy: -31.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -468.724944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.724944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.724944 (E_RNA) where: Base-Base interactions energy: -319.438 where: short stacking energy: -130.733 Base-Backbone interact. energy: 1.545 local terms energy: -150.831380 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -27.869 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -38.428 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: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -325.998185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.998185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.998185 (E_RNA) where: Base-Base interactions energy: -208.744 where: short stacking energy: -101.303 Base-Backbone interact. energy: -0.514 local terms energy: -116.740573 where: bonds (distance) C4'-P energy: -21.401 bonds (distance) P-C4' energy: -29.612 flat angles C4'-P-C4' energy: -23.985 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -18.898 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: 446 Temperature: 1.350000 Total energy: -316.797578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.797578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.797578 (E_RNA) where: Base-Base interactions energy: -205.385 where: short stacking energy: -99.499 Base-Backbone interact. energy: -1.385 local terms energy: -110.026630 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -23.944 flat angles C4'-P-C4' energy: -23.625 flat angles P-C4'-P energy: -15.125 tors. eta vs tors. theta energy: -21.942 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -607.913696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.913696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.913696 (E_RNA) where: Base-Base interactions energy: -429.378 where: short stacking energy: -173.002 Base-Backbone interact. energy: -1.301 local terms energy: -177.235534 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -34.932 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -24.926 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -576.678357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.678357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.678357 (E_RNA) where: Base-Base interactions energy: -400.571 where: short stacking energy: -178.767 Base-Backbone interact. energy: -0.705 local terms energy: -175.402349 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -34.783 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -568.132865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.132865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.132865 (E_RNA) where: Base-Base interactions energy: -399.449 where: short stacking energy: -171.239 Base-Backbone interact. energy: -0.441 local terms energy: -168.242968 where: bonds (distance) C4'-P energy: -33.921 bonds (distance) P-C4' energy: -27.400 flat angles C4'-P-C4' energy: -37.536 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -49.090 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: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -547.820138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.820138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.820138 (E_RNA) where: Base-Base interactions energy: -385.384 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.679 local terms energy: -161.757449 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -34.691 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -46.293 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: 447 Temperature: 1.100000 Total energy: -534.756904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.756904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.756904 (E_RNA) where: Base-Base interactions energy: -375.354 where: short stacking energy: -158.398 Base-Backbone interact. energy: -0.256 local terms energy: -159.146658 where: bonds (distance) C4'-P energy: -28.138 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -34.207 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -536.324663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.324663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.324663 (E_RNA) where: Base-Base interactions energy: -376.017 where: short stacking energy: -154.346 Base-Backbone interact. energy: -0.194 local terms energy: -160.113895 where: bonds (distance) C4'-P energy: -23.013 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -45.270 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: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -461.850790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.850790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.850790 (E_RNA) where: Base-Base interactions energy: -332.611 where: short stacking energy: -141.797 Base-Backbone interact. energy: 0.254 local terms energy: -129.493219 where: bonds (distance) C4'-P energy: -20.790 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -37.433 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: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -455.868384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.868384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.868384 (E_RNA) where: Base-Base interactions energy: -326.822 where: short stacking energy: -130.918 Base-Backbone interact. energy: -0.808 local terms energy: -128.237512 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -12.471 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -34.164 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: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -292.527205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.527205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.527205 (E_RNA) where: Base-Base interactions energy: -188.361 where: short stacking energy: -88.393 Base-Backbone interact. energy: -0.645 local terms energy: -103.522020 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -30.687 flat angles C4'-P-C4' energy: -33.811 flat angles P-C4'-P energy: -5.733 tors. eta vs tors. theta energy: -13.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -269.963651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.963651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.963651 (E_RNA) where: Base-Base interactions energy: -164.326 where: short stacking energy: -72.321 Base-Backbone interact. energy: -1.449 local terms energy: -104.188661 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -24.675 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -10.837 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: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -576.800882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.800882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.800882 (E_RNA) where: Base-Base interactions energy: -398.534 where: short stacking energy: -180.499 Base-Backbone interact. energy: -0.195 local terms energy: -178.071701 where: bonds (distance) C4'-P energy: -32.204 bonds (distance) P-C4' energy: -34.472 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -602.353948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.353948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.353948 (E_RNA) where: Base-Base interactions energy: -424.828 where: short stacking energy: -182.292 Base-Backbone interact. energy: 1.367 local terms energy: -178.892681 where: bonds (distance) C4'-P energy: -32.980 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -24.445 tors. eta vs tors. theta energy: -50.780 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: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -557.535382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.535382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.535382 (E_RNA) where: Base-Base interactions energy: -381.853 where: short stacking energy: -168.298 Base-Backbone interact. energy: 0.062 local terms energy: -175.744475 where: bonds (distance) C4'-P energy: -33.055 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.168 tors. eta vs tors. theta energy: -48.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -562.845666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.845666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.845666 (E_RNA) where: Base-Base interactions energy: -392.962 where: short stacking energy: -160.074 Base-Backbone interact. energy: -2.067 local terms energy: -167.816215 where: bonds (distance) C4'-P energy: -34.011 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -46.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -560.018639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.018639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.018639 (E_RNA) where: Base-Base interactions energy: -391.677 where: short stacking energy: -176.901 Base-Backbone interact. energy: -0.398 local terms energy: -167.943910 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -537.261144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.261144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.261144 (E_RNA) where: Base-Base interactions energy: -383.165 where: short stacking energy: -170.271 Base-Backbone interact. energy: -0.114 local terms energy: -153.982682 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -22.440 flat angles C4'-P-C4' energy: -27.418 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.261 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: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -459.069289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.069289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.069289 (E_RNA) where: Base-Base interactions energy: -307.423 where: short stacking energy: -132.604 Base-Backbone interact. energy: -0.300 local terms energy: -151.346804 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -37.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -434.907884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.907884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.907884 (E_RNA) where: Base-Base interactions energy: -303.738 where: short stacking energy: -117.289 Base-Backbone interact. energy: -0.948 local terms energy: -130.222025 where: bonds (distance) C4'-P energy: -31.011 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -29.613 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -27.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -301.852267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.852267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.852267 (E_RNA) where: Base-Base interactions energy: -195.761 where: short stacking energy: -84.335 Base-Backbone interact. energy: 1.675 local terms energy: -107.766150 where: bonds (distance) C4'-P energy: -21.149 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -22.832 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -14.850 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -287.475633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.475633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.475633 (E_RNA) where: Base-Base interactions energy: -178.473 where: short stacking energy: -80.856 Base-Backbone interact. energy: -0.260 local terms energy: -108.743179 where: bonds (distance) C4'-P energy: -27.072 bonds (distance) P-C4' energy: -22.988 flat angles C4'-P-C4' energy: -23.995 flat angles P-C4'-P energy: -15.750 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: 1, replica: 2 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -588.624786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.624786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.624786 (E_RNA) where: Base-Base interactions energy: -410.027 where: short stacking energy: -186.042 Base-Backbone interact. energy: -0.002 local terms energy: -178.595696 where: bonds (distance) C4'-P energy: -30.266 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -40.780 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -48.580 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: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -598.829461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.829461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.829461 (E_RNA) where: Base-Base interactions energy: -425.577 where: short stacking energy: -182.611 Base-Backbone interact. energy: -1.456 local terms energy: -171.796511 where: bonds (distance) C4'-P energy: -32.944 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -563.244972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.244972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.244972 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.946 local terms energy: -180.882558 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -35.560 flat angles C4'-P-C4' energy: -34.309 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -557.152967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.152967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.152967 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -175.316 Base-Backbone interact. energy: -0.014 local terms energy: -173.077523 where: bonds (distance) C4'-P energy: -30.714 bonds (distance) P-C4' energy: -33.793 flat angles C4'-P-C4' energy: -38.031 flat angles P-C4'-P energy: -22.830 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -558.916331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.916331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.916331 (E_RNA) where: Base-Base interactions energy: -400.804 where: short stacking energy: -156.868 Base-Backbone interact. energy: 0.507 local terms energy: -158.619575 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -44.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -524.262502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.262502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.262502 (E_RNA) where: Base-Base interactions energy: -368.524 where: short stacking energy: -169.638 Base-Backbone interact. energy: -0.235 local terms energy: -155.503607 where: bonds (distance) C4'-P energy: -28.836 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -32.244 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -39.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -451.640649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.640649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.640649 (E_RNA) where: Base-Base interactions energy: -313.169 where: short stacking energy: -126.249 Base-Backbone interact. energy: -0.067 local terms energy: -138.404235 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -30.494 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -17.865 tors. eta vs tors. theta energy: -36.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -433.720489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.720489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.720489 (E_RNA) where: Base-Base interactions energy: -295.277 where: short stacking energy: -122.451 Base-Backbone interact. energy: -0.237 local terms energy: -138.206695 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -31.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -328.440213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.440213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.440213 (E_RNA) where: Base-Base interactions energy: -217.281 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.410 local terms energy: -110.749129 where: bonds (distance) C4'-P energy: -19.614 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -23.689 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -21.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -296.197898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.197898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.197898 (E_RNA) where: Base-Base interactions energy: -188.134 where: short stacking energy: -94.490 Base-Backbone interact. energy: -0.854 local terms energy: -107.210454 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -24.514 flat angles P-C4'-P energy: -10.280 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: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -616.524435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.524435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.524435 (E_RNA) where: Base-Base interactions energy: -434.620 where: short stacking energy: -178.886 Base-Backbone interact. energy: -0.487 local terms energy: -181.416898 where: bonds (distance) C4'-P energy: -28.295 bonds (distance) P-C4' energy: -35.419 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -55.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -586.608876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.608876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608876 (E_RNA) where: Base-Base interactions energy: -410.029 where: short stacking energy: -191.219 Base-Backbone interact. energy: -0.035 local terms energy: -176.544333 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -33.596 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -553.648442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.648442 (E_RNA) where: Base-Base interactions energy: -388.042 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.119 local terms energy: -165.487123 where: bonds (distance) C4'-P energy: -29.515 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -35.196 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -48.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -557.245941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.245941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.245941 (E_RNA) where: Base-Base interactions energy: -380.854 where: short stacking energy: -171.491 Base-Backbone interact. energy: -0.840 local terms energy: -175.551478 where: bonds (distance) C4'-P energy: -25.806 bonds (distance) P-C4' energy: -34.329 flat angles C4'-P-C4' energy: -40.321 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -49.686 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: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -553.844265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.844265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.844265 (E_RNA) where: Base-Base interactions energy: -389.269 where: short stacking energy: -169.207 Base-Backbone interact. energy: -0.868 local terms energy: -163.708008 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -26.308 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -46.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -529.109976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.109976 (E_RNA) where: Base-Base interactions energy: -373.947 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.756 local terms energy: -154.406793 where: bonds (distance) C4'-P energy: -25.799 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -448.820100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.820100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.820100 (E_RNA) where: Base-Base interactions energy: -311.553 where: short stacking energy: -137.462 Base-Backbone interact. energy: -0.096 local terms energy: -137.170309 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.242 flat angles C4'-P-C4' energy: -25.332 flat angles P-C4'-P energy: -22.278 tors. eta vs tors. theta energy: -36.097 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: 450 Temperature: 1.250000 Total energy: -449.283466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.283466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.283466 (E_RNA) where: Base-Base interactions energy: -317.906 where: short stacking energy: -139.690 Base-Backbone interact. energy: -0.344 local terms energy: -131.033986 where: bonds (distance) C4'-P energy: -27.898 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -26.880 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -34.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -325.676315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.676315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.676315 (E_RNA) where: Base-Base interactions energy: -210.442 where: short stacking energy: -104.526 Base-Backbone interact. energy: -0.026 local terms energy: -115.208084 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -11.629 tors. eta vs tors. theta energy: -25.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -254.770727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.770727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.770727 (E_RNA) where: Base-Base interactions energy: -171.005 where: short stacking energy: -81.190 Base-Backbone interact. energy: 1.347 local terms energy: -85.113031 where: bonds (distance) C4'-P energy: -14.567 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -21.120 flat angles P-C4'-P energy: -10.523 tors. eta vs tors. theta energy: -11.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -614.142224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.142224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.142224 (E_RNA) where: Base-Base interactions energy: -435.779 where: short stacking energy: -181.975 Base-Backbone interact. energy: 1.150 local terms energy: -179.513182 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -35.835 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -597.830512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.830512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.830512 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -170.179 Base-Backbone interact. energy: -0.239 local terms energy: -169.146281 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -33.952 flat angles P-C4'-P energy: -26.404 tors. eta vs tors. theta energy: -52.413 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: 5 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -569.391262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.391262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.391262 (E_RNA) where: Base-Base interactions energy: -395.716 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.062 local terms energy: -173.613060 where: bonds (distance) C4'-P energy: -31.917 bonds (distance) P-C4' energy: -33.629 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -22.458 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -552.188943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.188943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.188943 (E_RNA) where: Base-Base interactions energy: -385.200 where: short stacking energy: -171.087 Base-Backbone interact. energy: -0.002 local terms energy: -166.986556 where: bonds (distance) C4'-P energy: -30.138 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -44.100 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: 3 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -536.674551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.674551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.674551 (E_RNA) where: Base-Base interactions energy: -380.892 where: short stacking energy: -160.346 Base-Backbone interact. energy: -0.072 local terms energy: -155.710138 where: bonds (distance) C4'-P energy: -26.966 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -35.082 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -40.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -523.699855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.699855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.699855 (E_RNA) where: Base-Base interactions energy: -376.215 where: short stacking energy: -160.181 Base-Backbone interact. energy: -1.454 local terms energy: -146.030291 where: bonds (distance) C4'-P energy: -30.823 bonds (distance) P-C4' energy: -23.155 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -465.037088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.037088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.037088 (E_RNA) where: Base-Base interactions energy: -313.112 where: short stacking energy: -135.284 Base-Backbone interact. energy: 0.195 local terms energy: -152.120068 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -33.849 flat angles P-C4'-P energy: -23.200 tors. eta vs tors. theta energy: -39.427 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: 9 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -455.173021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.173021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.173021 (E_RNA) where: Base-Base interactions energy: -327.030 where: short stacking energy: -130.206 Base-Backbone interact. energy: -0.294 local terms energy: -127.849169 where: bonds (distance) C4'-P energy: -22.937 bonds (distance) P-C4' energy: -25.063 flat angles C4'-P-C4' energy: -23.761 flat angles P-C4'-P energy: -20.079 tors. eta vs tors. theta energy: -36.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -322.526547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.526547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.526547 (E_RNA) where: Base-Base interactions energy: -201.482 where: short stacking energy: -85.684 Base-Backbone interact. energy: -1.133 local terms energy: -119.910998 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -32.797 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.829 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: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -220.177615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.177615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.177615 (E_RNA) where: Base-Base interactions energy: -121.278 where: short stacking energy: -48.187 Base-Backbone interact. energy: -1.837 local terms energy: -97.063545 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -23.004 flat angles C4'-P-C4' energy: -35.772 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: 4.272 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: 1, replica: 2 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -601.667312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.667312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.667312 (E_RNA) where: Base-Base interactions energy: -428.114 where: short stacking energy: -178.615 Base-Backbone interact. energy: -0.057 local terms energy: -173.495712 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -29.047 flat angles C4'-P-C4' energy: -37.036 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -50.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -592.388150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.388150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.388150 (E_RNA) where: Base-Base interactions energy: -411.327 where: short stacking energy: -172.757 Base-Backbone interact. energy: 0.380 local terms energy: -181.441153 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -34.479 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -562.445944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.445944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.445944 (E_RNA) where: Base-Base interactions energy: -394.207 where: short stacking energy: -181.963 Base-Backbone interact. energy: -0.054 local terms energy: -168.185276 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -33.024 flat angles C4'-P-C4' energy: -36.588 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -52.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -551.820257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.820257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.820257 (E_RNA) where: Base-Base interactions energy: -381.008 where: short stacking energy: -165.776 Base-Backbone interact. energy: -0.127 local terms energy: -170.685660 where: bonds (distance) C4'-P energy: -32.670 bonds (distance) P-C4' energy: -26.583 flat angles C4'-P-C4' energy: -36.625 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -551.922013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.922013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.922013 (E_RNA) where: Base-Base interactions energy: -389.167 where: short stacking energy: -165.519 Base-Backbone interact. energy: -0.282 local terms energy: -162.473059 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -36.560 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -46.793 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: 6 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -525.998733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.998733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.998733 (E_RNA) where: Base-Base interactions energy: -373.744 where: short stacking energy: -154.699 Base-Backbone interact. energy: -0.039 local terms energy: -152.215230 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -41.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -475.292441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.292441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.292441 (E_RNA) where: Base-Base interactions energy: -328.596 where: short stacking energy: -133.313 Base-Backbone interact. energy: -0.716 local terms energy: -145.979883 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -17.691 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -455.437780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.437780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.437780 (E_RNA) where: Base-Base interactions energy: -319.979 where: short stacking energy: -138.515 Base-Backbone interact. energy: -1.337 local terms energy: -134.121702 where: bonds (distance) C4'-P energy: -24.935 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -327.326704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.326704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.326704 (E_RNA) where: Base-Base interactions energy: -210.430 where: short stacking energy: -100.262 Base-Backbone interact. energy: -1.186 local terms energy: -115.711423 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -18.450 flat angles P-C4'-P energy: -18.372 tors. eta vs tors. theta energy: -24.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -253.309160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.309160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.309160 (E_RNA) where: Base-Base interactions energy: -153.010 where: short stacking energy: -80.053 Base-Backbone interact. energy: -0.957 local terms energy: -99.342481 where: bonds (distance) C4'-P energy: -32.869 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -6.977 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: 1, replica: 2 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -579.439822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.439822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.439822 (E_RNA) where: Base-Base interactions energy: -393.520 where: short stacking energy: -189.303 Base-Backbone interact. energy: -0.172 local terms energy: -185.748213 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -37.337 flat angles C4'-P-C4' energy: -35.181 flat angles P-C4'-P energy: -26.078 tors. eta vs tors. theta energy: -50.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -590.189044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.189044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.189044 (E_RNA) where: Base-Base interactions energy: -430.750 where: short stacking energy: -177.952 Base-Backbone interact. energy: -0.139 local terms energy: -159.300604 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -46.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -575.041376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.041376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.041376 (E_RNA) where: Base-Base interactions energy: -412.829 where: short stacking energy: -169.758 Base-Backbone interact. energy: -0.555 local terms energy: -161.657353 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -49.682 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: 3 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -555.694522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.694522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.694522 (E_RNA) where: Base-Base interactions energy: -375.401 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.009 local terms energy: -180.284629 where: bonds (distance) C4'-P energy: -34.059 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -29.968 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -534.400577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.400577 (E_RNA) where: Base-Base interactions energy: -378.542 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.842 local terms energy: -155.016691 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -537.148182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.148182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.148182 (E_RNA) where: Base-Base interactions energy: -377.049 where: short stacking energy: -164.262 Base-Backbone interact. energy: -0.905 local terms energy: -159.193897 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -47.734 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: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -484.736807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.736807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.736807 (E_RNA) where: Base-Base interactions energy: -339.122 where: short stacking energy: -148.754 Base-Backbone interact. energy: -0.188 local terms energy: -145.426332 where: bonds (distance) C4'-P energy: -17.757 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -41.366 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -441.777801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.777801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.777801 (E_RNA) where: Base-Base interactions energy: -299.375 where: short stacking energy: -112.677 Base-Backbone interact. energy: -0.108 local terms energy: -142.295145 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -27.472 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -35.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -354.603204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.603204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.603204 (E_RNA) where: Base-Base interactions energy: -242.727 where: short stacking energy: -112.661 Base-Backbone interact. energy: -0.516 local terms energy: -111.360151 where: bonds (distance) C4'-P energy: -15.395 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -20.663 tors. eta vs tors. theta energy: -23.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -250.512545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.512545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.512545 (E_RNA) where: Base-Base interactions energy: -141.330 where: short stacking energy: -78.341 Base-Backbone interact. energy: 0.419 local terms energy: -109.601159 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -20.832 flat angles P-C4'-P energy: -21.977 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: 1, replica: 8 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -596.149089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.149089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.149089 (E_RNA) where: Base-Base interactions energy: -416.845 where: short stacking energy: -169.432 Base-Backbone interact. energy: -0.790 local terms energy: -178.514017 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -36.791 flat angles C4'-P-C4' energy: -36.388 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -48.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -589.358278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.358278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.358278 (E_RNA) where: Base-Base interactions energy: -409.944 where: short stacking energy: -180.609 Base-Backbone interact. energy: -0.129 local terms energy: -179.285302 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -36.925 flat angles C4'-P-C4' energy: -33.758 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -568.461410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.461410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.461410 (E_RNA) where: Base-Base interactions energy: -395.027 where: short stacking energy: -171.550 Base-Backbone interact. energy: -0.123 local terms energy: -173.310612 where: bonds (distance) C4'-P energy: -32.977 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -47.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -554.803129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.803129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.803129 (E_RNA) where: Base-Base interactions energy: -389.252 where: short stacking energy: -177.577 Base-Backbone interact. energy: -0.424 local terms energy: -165.126606 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -43.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -549.492297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.492297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.492297 (E_RNA) where: Base-Base interactions energy: -379.007 where: short stacking energy: -166.312 Base-Backbone interact. energy: -0.880 local terms energy: -169.605321 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -43.809 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: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -512.281920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.281920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.281920 (E_RNA) where: Base-Base interactions energy: -346.205 where: short stacking energy: -145.241 Base-Backbone interact. energy: -1.011 local terms energy: -165.065990 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -464.660679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.660679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.660679 (E_RNA) where: Base-Base interactions energy: -323.649 where: short stacking energy: -135.329 Base-Backbone interact. energy: -0.872 local terms energy: -140.140172 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -18.159 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -36.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -483.705915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.705915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705915 (E_RNA) where: Base-Base interactions energy: -332.811 where: short stacking energy: -136.268 Base-Backbone interact. energy: -0.361 local terms energy: -150.534069 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -26.084 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -347.618969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.618969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.618969 (E_RNA) where: Base-Base interactions energy: -241.527 where: short stacking energy: -109.841 Base-Backbone interact. energy: 1.171 local terms energy: -107.263865 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -23.777 flat angles C4'-P-C4' energy: -19.732 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -22.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -251.361087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.361087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.361087 (E_RNA) where: Base-Base interactions energy: -148.847 where: short stacking energy: -74.794 Base-Backbone interact. energy: -0.190 local terms energy: -102.324569 where: bonds (distance) C4'-P energy: -27.953 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -20.090 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -4.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -599.054399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.054399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.054399 (E_RNA) where: Base-Base interactions energy: -416.537 where: short stacking energy: -179.002 Base-Backbone interact. energy: -1.386 local terms energy: -181.130831 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.107 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -48.033 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: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -581.425032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.425032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.425032 (E_RNA) where: Base-Base interactions energy: -411.561 where: short stacking energy: -178.227 Base-Backbone interact. energy: -0.278 local terms energy: -169.585522 where: bonds (distance) C4'-P energy: -34.268 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -561.827638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.827638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827638 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -186.079 Base-Backbone interact. energy: 0.247 local terms energy: -173.137939 where: bonds (distance) C4'-P energy: -30.087 bonds (distance) P-C4' energy: -31.429 flat angles C4'-P-C4' energy: -36.692 flat angles P-C4'-P energy: -23.310 tors. eta vs tors. theta energy: -51.620 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: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -569.406022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.406022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.406022 (E_RNA) where: Base-Base interactions energy: -391.723 where: short stacking energy: -176.205 Base-Backbone interact. energy: -0.531 local terms energy: -177.151633 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -35.553 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -54.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -526.922843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.922843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.922843 (E_RNA) where: Base-Base interactions energy: -369.602 where: short stacking energy: -155.326 Base-Backbone interact. energy: -0.805 local terms energy: -156.515708 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -29.266 flat angles C4'-P-C4' energy: -38.544 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -533.663436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.663436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.663436 (E_RNA) where: Base-Base interactions energy: -378.554 where: short stacking energy: -171.639 Base-Backbone interact. energy: 0.193 local terms energy: -155.302403 where: bonds (distance) C4'-P energy: -14.146 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -37.086 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -47.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -500.760631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.760631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.760631 (E_RNA) where: Base-Base interactions energy: -357.521 where: short stacking energy: -148.019 Base-Backbone interact. energy: -0.602 local terms energy: -142.637904 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -474.600651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.600651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.600651 (E_RNA) where: Base-Base interactions energy: -336.246 where: short stacking energy: -139.262 Base-Backbone interact. energy: 1.709 local terms energy: -140.063275 where: bonds (distance) C4'-P energy: -24.716 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -40.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -324.959036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.959036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.959036 (E_RNA) where: Base-Base interactions energy: -208.150 where: short stacking energy: -102.678 Base-Backbone interact. energy: -0.510 local terms energy: -116.299105 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -24.910 flat angles P-C4'-P energy: -19.078 tors. eta vs tors. theta energy: -20.727 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: 10 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -250.644093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.644093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.644093 (E_RNA) where: Base-Base interactions energy: -149.592 where: short stacking energy: -63.495 Base-Backbone interact. energy: -0.847 local terms energy: -100.205002 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -24.335 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -5.514 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: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -595.600438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.600438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.600438 (E_RNA) where: Base-Base interactions energy: -425.657 where: short stacking energy: -175.401 Base-Backbone interact. energy: -1.672 local terms energy: -168.271584 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -37.095 flat angles P-C4'-P energy: -24.574 tors. eta vs tors. theta energy: -45.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -584.861476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.861476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.861476 (E_RNA) where: Base-Base interactions energy: -404.682 where: short stacking energy: -170.694 Base-Backbone interact. energy: -2.110 local terms energy: -178.069412 where: bonds (distance) C4'-P energy: -33.508 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -27.940 tors. eta vs tors. theta energy: -52.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -578.863629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.863629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.863629 (E_RNA) where: Base-Base interactions energy: -412.716 where: short stacking energy: -173.068 Base-Backbone interact. energy: -0.127 local terms energy: -166.019942 where: bonds (distance) C4'-P energy: -30.050 bonds (distance) P-C4' energy: -23.253 flat angles C4'-P-C4' energy: -38.793 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -52.352 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: 4, replica: 3 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -557.017564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.017564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.017564 (E_RNA) where: Base-Base interactions energy: -391.934 where: short stacking energy: -178.863 Base-Backbone interact. energy: -0.125 local terms energy: -164.958237 where: bonds (distance) C4'-P energy: -30.843 bonds (distance) P-C4' energy: -31.130 flat angles C4'-P-C4' energy: -34.147 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -48.869 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: 4 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -540.757471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.757471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.757471 (E_RNA) where: Base-Base interactions energy: -372.924 where: short stacking energy: -167.214 Base-Backbone interact. energy: -0.312 local terms energy: -167.521192 where: bonds (distance) C4'-P energy: -29.602 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -26.509 tors. eta vs tors. theta energy: -48.288 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: 6, replica: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -529.548127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.548127 (E_RNA) where: Base-Base interactions energy: -371.486 where: short stacking energy: -160.682 Base-Backbone interact. energy: 0.615 local terms energy: -158.677192 where: bonds (distance) C4'-P energy: -31.016 bonds (distance) P-C4' energy: -32.251 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -48.909 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: 456 Temperature: 1.200000 Total energy: -468.410288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.410288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.410288 (E_RNA) where: Base-Base interactions energy: -327.814 where: short stacking energy: -129.142 Base-Backbone interact. energy: -0.780 local terms energy: -139.816368 where: bonds (distance) C4'-P energy: -23.993 bonds (distance) P-C4' energy: -30.498 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -19.231 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -452.136788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.136788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.136788 (E_RNA) where: Base-Base interactions energy: -314.067 where: short stacking energy: -133.434 Base-Backbone interact. energy: 0.116 local terms energy: -138.186086 where: bonds (distance) C4'-P energy: -30.146 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -16.312 tors. eta vs tors. theta energy: -30.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -294.851467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.851467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.851467 (E_RNA) where: Base-Base interactions energy: -182.888 where: short stacking energy: -76.651 Base-Backbone interact. energy: -1.252 local terms energy: -110.711088 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -33.195 flat angles C4'-P-C4' energy: -32.026 flat angles P-C4'-P energy: -15.348 tors. eta vs tors. theta energy: -7.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -242.507191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.507191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.507191 (E_RNA) where: Base-Base interactions energy: -139.459 where: short stacking energy: -79.565 Base-Backbone interact. energy: 4.815 local terms energy: -107.863707 where: bonds (distance) C4'-P energy: -15.621 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -12.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -595.543750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.543750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.543750 (E_RNA) where: Base-Base interactions energy: -423.346 where: short stacking energy: -171.932 Base-Backbone interact. energy: -1.002 local terms energy: -171.195695 where: bonds (distance) C4'-P energy: -29.425 bonds (distance) P-C4' energy: -31.931 flat angles C4'-P-C4' energy: -36.988 flat angles P-C4'-P energy: -25.253 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -585.697349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.697349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.697349 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -167.939 Base-Backbone interact. energy: -0.623 local terms energy: -167.683082 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -52.433 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: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -576.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009282 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -174.506 Base-Backbone interact. energy: -0.161 local terms energy: -171.960441 where: bonds (distance) C4'-P energy: -30.848 bonds (distance) P-C4' energy: -28.731 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -51.517 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: 4, replica: 4 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -551.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.947804 (E_RNA) where: Base-Base interactions energy: -387.172 where: short stacking energy: -174.570 Base-Backbone interact. energy: -0.031 local terms energy: -164.744609 where: bonds (distance) C4'-P energy: -29.835 bonds (distance) P-C4' energy: -29.605 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -20.780 tors. eta vs tors. theta energy: -49.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -548.281460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.281460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.281460 (E_RNA) where: Base-Base interactions energy: -384.674 where: short stacking energy: -177.927 Base-Backbone interact. energy: -1.003 local terms energy: -162.604891 where: bonds (distance) C4'-P energy: -31.516 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -36.674 flat angles P-C4'-P energy: -17.005 tors. eta vs tors. theta energy: -51.928 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: 6 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -555.505917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.505917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.505917 (E_RNA) where: Base-Base interactions energy: -396.137 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.489 local terms energy: -158.880063 where: bonds (distance) C4'-P energy: -28.604 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -48.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -487.113997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.113997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.113997 (E_RNA) where: Base-Base interactions energy: -326.033 where: short stacking energy: -139.190 Base-Backbone interact. energy: -0.348 local terms energy: -160.732959 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -31.686 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -17.306 tors. eta vs tors. theta energy: -42.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -467.481376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.481376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.481376 (E_RNA) where: Base-Base interactions energy: -328.964 where: short stacking energy: -146.155 Base-Backbone interact. energy: -0.189 local terms energy: -138.328632 where: bonds (distance) C4'-P energy: -24.357 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -38.493 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: 7 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -338.026743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.026743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.026743 (E_RNA) where: Base-Base interactions energy: -222.709 where: short stacking energy: -100.839 Base-Backbone interact. energy: 0.560 local terms energy: -115.877501 where: bonds (distance) C4'-P energy: -24.872 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -12.579 tors. eta vs tors. theta energy: -21.453 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: 10 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -229.956780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.956780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.956780 (E_RNA) where: Base-Base interactions energy: -121.804 where: short stacking energy: -71.720 Base-Backbone interact. energy: -1.405 local terms energy: -106.747897 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -25.066 flat angles C4'-P-C4' energy: -23.211 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -596.821606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.821606 (E_RNA) where: Base-Base interactions energy: -420.406 where: short stacking energy: -184.739 Base-Backbone interact. energy: -0.730 local terms energy: -175.684861 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -36.608 flat angles P-C4'-P energy: -27.415 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -566.948635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.948635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.948635 (E_RNA) where: Base-Base interactions energy: -389.808 where: short stacking energy: -168.798 Base-Backbone interact. energy: -0.653 local terms energy: -176.487890 where: bonds (distance) C4'-P energy: -28.855 bonds (distance) P-C4' energy: -36.051 flat angles C4'-P-C4' energy: -37.150 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -51.283 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: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -568.071688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.071688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.071688 (E_RNA) where: Base-Base interactions energy: -390.483 where: short stacking energy: -166.861 Base-Backbone interact. energy: -1.515 local terms energy: -176.073462 where: bonds (distance) C4'-P energy: -33.419 bonds (distance) P-C4' energy: -35.842 flat angles C4'-P-C4' energy: -30.257 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -46.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -547.895505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.895505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.895505 (E_RNA) where: Base-Base interactions energy: -378.235 where: short stacking energy: -163.487 Base-Backbone interact. energy: 0.249 local terms energy: -169.909478 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -35.591 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -28.854 tors. eta vs tors. theta energy: -43.529 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: 3 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -550.285939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.285939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.285939 (E_RNA) where: Base-Base interactions energy: -384.335 where: short stacking energy: -166.813 Base-Backbone interact. energy: -0.682 local terms energy: -165.268964 where: bonds (distance) C4'-P energy: -27.861 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -36.468 flat angles P-C4'-P energy: -25.234 tors. eta vs tors. theta energy: -47.629 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: 458 Temperature: 1.150000 Total energy: -516.964241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.964241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.964241 (E_RNA) where: Base-Base interactions energy: -366.148 where: short stacking energy: -156.917 Base-Backbone interact. energy: -0.676 local terms energy: -150.140431 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -21.935 flat angles C4'-P-C4' energy: -33.734 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -44.037 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: 7, replica: 9 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -468.039852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.039852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.039852 (E_RNA) where: Base-Base interactions energy: -323.526 where: short stacking energy: -141.011 Base-Backbone interact. energy: -0.471 local terms energy: -144.043016 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -27.535 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -37.920 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: 8, replica: 1 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -460.967895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.967895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.967895 (E_RNA) where: Base-Base interactions energy: -319.762 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.957 local terms energy: -140.249434 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -33.719 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -30.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -314.533946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.533946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.533946 (E_RNA) where: Base-Base interactions energy: -195.549 where: short stacking energy: -93.093 Base-Backbone interact. energy: 1.348 local terms energy: -120.332935 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -29.172 flat angles C4'-P-C4' energy: -21.049 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -22.004 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: 10, replica: 10 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -240.425197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.425197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.425197 (E_RNA) where: Base-Base interactions energy: -137.746 where: short stacking energy: -71.987 Base-Backbone interact. energy: 0.742 local terms energy: -103.420648 where: bonds (distance) C4'-P energy: -23.872 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -3.056 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -596.753107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.753107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.753107 (E_RNA) where: Base-Base interactions energy: -423.042 where: short stacking energy: -176.364 Base-Backbone interact. energy: 0.464 local terms energy: -174.174657 where: bonds (distance) C4'-P energy: -34.708 bonds (distance) P-C4' energy: -34.070 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -25.643 tors. eta vs tors. theta energy: -43.645 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: 2, replica: 5 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -572.568413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.568413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.568413 (E_RNA) where: Base-Base interactions energy: -407.554 where: short stacking energy: -170.769 Base-Backbone interact. energy: -0.030 local terms energy: -164.984510 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -40.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -570.061817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.061817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061817 (E_RNA) where: Base-Base interactions energy: -401.656 where: short stacking energy: -168.937 Base-Backbone interact. energy: -1.013 local terms energy: -167.392950 where: bonds (distance) C4'-P energy: -32.588 bonds (distance) P-C4' energy: -32.568 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -43.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -569.801365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.801365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.801365 (E_RNA) where: Base-Base interactions energy: -403.824 where: short stacking energy: -177.370 Base-Backbone interact. energy: -0.009 local terms energy: -165.968550 where: bonds (distance) C4'-P energy: -32.049 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -33.218 flat angles P-C4'-P energy: -23.008 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -544.206302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.206302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.206302 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -168.657 Base-Backbone interact. energy: -0.298 local terms energy: -160.852482 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -35.881 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -47.280 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: 459 Temperature: 1.150000 Total energy: -533.047996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.047996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.047996 (E_RNA) where: Base-Base interactions energy: -368.598 where: short stacking energy: -155.915 Base-Backbone interact. energy: -2.486 local terms energy: -161.963810 where: bonds (distance) C4'-P energy: -25.392 bonds (distance) P-C4' energy: -30.776 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -465.464698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.464698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.464698 (E_RNA) where: Base-Base interactions energy: -326.584 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.252 local terms energy: -138.628951 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -28.094 flat angles C4'-P-C4' energy: -30.545 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -460.074162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.074162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.074162 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -132.038 Base-Backbone interact. energy: -0.288 local terms energy: -125.424701 where: bonds (distance) C4'-P energy: -20.051 bonds (distance) P-C4' energy: -26.658 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -15.569 tors. eta vs tors. theta energy: -32.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -319.852696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.852696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.852696 (E_RNA) where: Base-Base interactions energy: -195.582 where: short stacking energy: -100.764 Base-Backbone interact. energy: -1.099 local terms energy: -123.171201 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -10.413 tors. eta vs tors. theta energy: -27.514 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: 10 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -240.997934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.997934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.997934 (E_RNA) where: Base-Base interactions energy: -137.020 where: short stacking energy: -76.275 Base-Backbone interact. energy: -0.911 local terms energy: -103.066368 where: bonds (distance) C4'-P energy: -22.166 bonds (distance) P-C4' energy: -22.942 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -14.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -604.180210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.180210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.180210 (E_RNA) where: Base-Base interactions energy: -435.996 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.188 local terms energy: -167.995900 where: bonds (distance) C4'-P energy: -32.775 bonds (distance) P-C4' energy: -29.840 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -26.865 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -572.275158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275158 (E_RNA) where: Base-Base interactions energy: -400.394 where: short stacking energy: -165.367 Base-Backbone interact. energy: -1.043 local terms energy: -170.837583 where: bonds (distance) C4'-P energy: -33.729 bonds (distance) P-C4' energy: -27.382 flat angles C4'-P-C4' energy: -34.458 flat angles P-C4'-P energy: -29.224 tors. eta vs tors. theta energy: -46.044 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: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -583.368729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.368729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.368729 (E_RNA) where: Base-Base interactions energy: -407.827 where: short stacking energy: -175.012 Base-Backbone interact. energy: -0.064 local terms energy: -175.477623 where: bonds (distance) C4'-P energy: -36.525 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -24.096 tors. eta vs tors. theta energy: -51.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -546.618577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.618577 (E_RNA) where: Base-Base interactions energy: -380.139 where: short stacking energy: -166.807 Base-Backbone interact. energy: -1.149 local terms energy: -165.330427 where: bonds (distance) C4'-P energy: -23.392 bonds (distance) P-C4' energy: -33.039 flat angles C4'-P-C4' energy: -35.945 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -550.474638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.474638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.474638 (E_RNA) where: Base-Base interactions energy: -383.949 where: short stacking energy: -167.998 Base-Backbone interact. energy: -0.006 local terms energy: -166.520526 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -24.576 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -521.295361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.295361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.295361 (E_RNA) where: Base-Base interactions energy: -373.857 where: short stacking energy: -160.233 Base-Backbone interact. energy: -0.164 local terms energy: -147.274274 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -34.588 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -13.296 tors. eta vs tors. theta energy: -42.087 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -463.524658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.524658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.524658 (E_RNA) where: Base-Base interactions energy: -315.795 where: short stacking energy: -150.111 Base-Backbone interact. energy: -0.183 local terms energy: -147.546760 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -44.314 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: 9 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -449.209643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.209643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.209643 (E_RNA) where: Base-Base interactions energy: -326.670 where: short stacking energy: -136.821 Base-Backbone interact. energy: -0.033 local terms energy: -122.506600 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -20.556 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -31.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -291.791312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.791312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.791312 (E_RNA) where: Base-Base interactions energy: -174.011 where: short stacking energy: -98.930 Base-Backbone interact. energy: 0.831 local terms energy: -118.610950 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -31.234 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -25.717 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: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -280.566962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.566962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.566962 (E_RNA) where: Base-Base interactions energy: -163.465 where: short stacking energy: -85.782 Base-Backbone interact. energy: -0.581 local terms energy: -116.520227 where: bonds (distance) C4'-P energy: -28.962 bonds (distance) P-C4' energy: -29.064 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -14.991 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -608.207926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.207926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.207926 (E_RNA) where: Base-Base interactions energy: -428.056 where: short stacking energy: -182.889 Base-Backbone interact. energy: -0.539 local terms energy: -179.612721 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -38.867 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -50.858 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: 2 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -601.173685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.173685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.173685 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -173.399 Base-Backbone interact. energy: -0.151 local terms energy: -169.881423 where: bonds (distance) C4'-P energy: -31.340 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -34.315 flat angles P-C4'-P energy: -20.657 tors. eta vs tors. theta energy: -53.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -569.105758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.105758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.105758 (E_RNA) where: Base-Base interactions energy: -404.831 where: short stacking energy: -177.539 Base-Backbone interact. energy: -0.365 local terms energy: -163.909366 where: bonds (distance) C4'-P energy: -27.122 bonds (distance) P-C4' energy: -33.817 flat angles C4'-P-C4' energy: -36.593 flat angles P-C4'-P energy: -17.597 tors. eta vs tors. theta energy: -48.780 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -548.085819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.085819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.085819 (E_RNA) where: Base-Base interactions energy: -377.439 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.035 local terms energy: -170.611985 where: bonds (distance) C4'-P energy: -30.617 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -535.813830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.813830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.813830 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -157.359 Base-Backbone interact. energy: -0.675 local terms energy: -167.982629 where: bonds (distance) C4'-P energy: -28.866 bonds (distance) P-C4' energy: -32.046 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -46.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -524.457736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.457736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.457736 (E_RNA) where: Base-Base interactions energy: -380.682 where: short stacking energy: -171.017 Base-Backbone interact. energy: 4.484 local terms energy: -148.259875 where: bonds (distance) C4'-P energy: -31.316 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -33.040 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -498.480310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.480310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.480310 (E_RNA) where: Base-Base interactions energy: -350.284 where: short stacking energy: -144.587 Base-Backbone interact. energy: -0.054 local terms energy: -148.142391 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -36.442 flat angles P-C4'-P energy: -16.615 tors. eta vs tors. theta energy: -38.051 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: 9 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -446.096886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.096886 (E_RNA) where: Base-Base interactions energy: -314.983 where: short stacking energy: -128.068 Base-Backbone interact. energy: -0.592 local terms energy: -130.521011 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -25.549 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -27.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -295.308564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.308564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.308564 (E_RNA) where: Base-Base interactions energy: -193.528 where: short stacking energy: -90.997 Base-Backbone interact. energy: -0.006 local terms energy: -101.774596 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -21.195 flat angles C4'-P-C4' energy: -29.103 flat angles P-C4'-P energy: -13.915 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: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -267.058732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.058732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.058732 (E_RNA) where: Base-Base interactions energy: -175.923 where: short stacking energy: -84.110 Base-Backbone interact. energy: -0.339 local terms energy: -90.796521 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.907 flat angles P-C4'-P energy: -8.519 tors. eta vs tors. theta energy: -9.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -604.857401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.857401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.857401 (E_RNA) where: Base-Base interactions energy: -417.145 where: short stacking energy: -174.862 Base-Backbone interact. energy: -0.125 local terms energy: -187.587823 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -32.584 flat angles C4'-P-C4' energy: -38.170 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -51.869 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: 8 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -597.307272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.307272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.307272 (E_RNA) where: Base-Base interactions energy: -419.798 where: short stacking energy: -166.779 Base-Backbone interact. energy: -1.020 local terms energy: -176.489154 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -33.036 flat angles C4'-P-C4' energy: -37.575 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -568.787256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.787256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.787256 (E_RNA) where: Base-Base interactions energy: -402.668 where: short stacking energy: -183.935 Base-Backbone interact. energy: -0.036 local terms energy: -166.082895 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -36.182 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.200 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: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -532.939277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.939277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.939277 (E_RNA) where: Base-Base interactions energy: -369.649 where: short stacking energy: -162.007 Base-Backbone interact. energy: -0.040 local terms energy: -163.249902 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -44.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -539.409375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409375 (E_RNA) where: Base-Base interactions energy: -370.785 where: short stacking energy: -165.043 Base-Backbone interact. energy: -0.051 local terms energy: -168.573253 where: bonds (distance) C4'-P energy: -30.663 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -37.561 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -45.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -538.055394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.055394 (E_RNA) where: Base-Base interactions energy: -382.139 where: short stacking energy: -162.982 Base-Backbone interact. energy: -0.087 local terms energy: -155.828744 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -25.400 tors. eta vs tors. theta energy: -49.266 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: 7, replica: 9 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -427.003072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.003072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.003072 (E_RNA) where: Base-Base interactions energy: -293.164 where: short stacking energy: -123.011 Base-Backbone interact. energy: -0.729 local terms energy: -133.110528 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -31.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -459.591185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.591185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.591185 (E_RNA) where: Base-Base interactions energy: -321.042 where: short stacking energy: -133.497 Base-Backbone interact. energy: 2.921 local terms energy: -141.470369 where: bonds (distance) C4'-P energy: -28.639 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -28.793 flat angles P-C4'-P energy: -17.366 tors. eta vs tors. theta energy: -39.071 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: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -269.512513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.512513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.512513 (E_RNA) where: Base-Base interactions energy: -162.715 where: short stacking energy: -66.750 Base-Backbone interact. energy: -1.155 local terms energy: -105.643442 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -22.467 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -8.159 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -291.430630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.430630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.430630 (E_RNA) where: Base-Base interactions energy: -178.371 where: short stacking energy: -81.495 Base-Backbone interact. energy: -1.098 local terms energy: -111.962185 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.598 tors. eta vs tors. theta energy: -16.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -599.210311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.210311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.210311 (E_RNA) where: Base-Base interactions energy: -423.920 where: short stacking energy: -185.860 Base-Backbone interact. energy: -0.453 local terms energy: -174.836890 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -37.312 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -50.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -581.098629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.098629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.098629 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -174.975 Base-Backbone interact. energy: -0.075 local terms energy: -169.015745 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -33.821 flat angles P-C4'-P energy: -23.267 tors. eta vs tors. theta energy: -48.080 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: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -575.705031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.705031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.705031 (E_RNA) where: Base-Base interactions energy: -412.272 where: short stacking energy: -167.923 Base-Backbone interact. energy: -0.251 local terms energy: -163.181846 where: bonds (distance) C4'-P energy: -28.577 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -44.373 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: 6 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -545.318183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.318183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.318183 (E_RNA) where: Base-Base interactions energy: -387.900 where: short stacking energy: -162.568 Base-Backbone interact. energy: 2.441 local terms energy: -159.859146 where: bonds (distance) C4'-P energy: -27.777 bonds (distance) P-C4' energy: -39.293 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -13.139 tors. eta vs tors. theta energy: -47.118 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: 5, replica: 3 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -555.239830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.239830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.239830 (E_RNA) where: Base-Base interactions energy: -388.913 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.697 local terms energy: -165.630174 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -35.403 flat angles C4'-P-C4' energy: -31.667 flat angles P-C4'-P energy: -24.197 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -528.549755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.549755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.549755 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -169.718 Base-Backbone interact. energy: 2.233 local terms energy: -161.312727 where: bonds (distance) C4'-P energy: -26.134 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.879 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -49.300 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: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -465.822016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.822016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.822016 (E_RNA) where: Base-Base interactions energy: -327.706 where: short stacking energy: -146.119 Base-Backbone interact. energy: -0.097 local terms energy: -138.018945 where: bonds (distance) C4'-P energy: -18.991 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -30.028 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -36.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -451.644350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.644350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.644350 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -137.645 Base-Backbone interact. energy: 2.565 local terms energy: -131.881367 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -35.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -326.103899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.103899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.103899 (E_RNA) where: Base-Base interactions energy: -208.967 where: short stacking energy: -102.243 Base-Backbone interact. energy: -1.869 local terms energy: -115.268130 where: bonds (distance) C4'-P energy: -26.629 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -19.782 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -24.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -294.356984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.356984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.356984 (E_RNA) where: Base-Base interactions energy: -173.737 where: short stacking energy: -94.375 Base-Backbone interact. energy: -0.367 local terms energy: -120.252860 where: bonds (distance) C4'-P energy: -27.798 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -22.178 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: 464 Temperature: 0.900000 Total energy: -597.142973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.142973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.142973 (E_RNA) where: Base-Base interactions energy: -413.042 where: short stacking energy: -183.121 Base-Backbone interact. energy: -0.447 local terms energy: -183.653799 where: bonds (distance) C4'-P energy: -32.000 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -38.071 flat angles P-C4'-P energy: -26.065 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -587.162551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.162551 (E_RNA) where: Base-Base interactions energy: -407.875 where: short stacking energy: -171.012 Base-Backbone interact. energy: 0.014 local terms energy: -179.301702 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -588.165709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165709 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -179.307 Base-Backbone interact. energy: -0.220 local terms energy: -166.694105 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -34.860 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -547.602831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.602831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.602831 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -169.635 Base-Backbone interact. energy: -1.476 local terms energy: -165.296945 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.560 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -546.979576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.979576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.979576 (E_RNA) where: Base-Base interactions energy: -390.889 where: short stacking energy: -167.941 Base-Backbone interact. energy: -0.134 local terms energy: -155.955753 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -32.908 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -49.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -551.493735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.493735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.493735 (E_RNA) where: Base-Base interactions energy: -386.846 where: short stacking energy: -177.905 Base-Backbone interact. energy: -1.101 local terms energy: -163.546536 where: bonds (distance) C4'-P energy: -26.301 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -34.464 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -468.823409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.823409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.823409 (E_RNA) where: Base-Base interactions energy: -320.004 where: short stacking energy: -137.432 Base-Backbone interact. energy: 0.280 local terms energy: -149.099584 where: bonds (distance) C4'-P energy: -29.450 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -28.879 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -33.529 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: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -451.748461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.748461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.748461 (E_RNA) where: Base-Base interactions energy: -322.127 where: short stacking energy: -130.009 Base-Backbone interact. energy: 0.483 local terms energy: -130.104842 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -30.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -292.988141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.988141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.988141 (E_RNA) where: Base-Base interactions energy: -179.403 where: short stacking energy: -94.662 Base-Backbone interact. energy: 0.258 local terms energy: -113.842828 where: bonds (distance) C4'-P energy: -21.963 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -17.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -297.326061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.326061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.326061 (E_RNA) where: Base-Base interactions energy: -188.659 where: short stacking energy: -92.127 Base-Backbone interact. energy: -0.529 local terms energy: -108.137706 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -22.378 flat angles C4'-P-C4' energy: -23.241 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -21.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -580.451018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.451018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.451018 (E_RNA) where: Base-Base interactions energy: -411.437 where: short stacking energy: -181.727 Base-Backbone interact. energy: -0.078 local terms energy: -168.936401 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -34.111 flat angles C4'-P-C4' energy: -35.484 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -595.927741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.927741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.927741 (E_RNA) where: Base-Base interactions energy: -416.798 where: short stacking energy: -183.463 Base-Backbone interact. energy: 1.030 local terms energy: -180.159780 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -37.381 flat angles P-C4'-P energy: -30.179 tors. eta vs tors. theta energy: -49.147 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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -577.032101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.032101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.032101 (E_RNA) where: Base-Base interactions energy: -404.684 where: short stacking energy: -170.656 Base-Backbone interact. energy: -0.958 local terms energy: -171.390468 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -37.742 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -52.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -552.395405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.395405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.395405 (E_RNA) where: Base-Base interactions energy: -381.517 where: short stacking energy: -173.373 Base-Backbone interact. energy: -0.491 local terms energy: -170.386984 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -33.107 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -24.959 tors. eta vs tors. theta energy: -51.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -539.114331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.114331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.114331 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -165.956 Base-Backbone interact. energy: -1.379 local terms energy: -169.528917 where: bonds (distance) C4'-P energy: -33.175 bonds (distance) P-C4' energy: -30.163 flat angles C4'-P-C4' energy: -33.315 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -46.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -529.822061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.822061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.822061 (E_RNA) where: Base-Base interactions energy: -368.045 where: short stacking energy: -164.241 Base-Backbone interact. energy: -1.796 local terms energy: -159.981155 where: bonds (distance) C4'-P energy: -24.044 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -38.630 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: -44.089 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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -468.607300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.607300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.607300 (E_RNA) where: Base-Base interactions energy: -321.391 where: short stacking energy: -138.265 Base-Backbone interact. energy: -0.079 local terms energy: -147.137633 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -39.602 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: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -463.658312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.658312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.658312 (E_RNA) where: Base-Base interactions energy: -323.704 where: short stacking energy: -134.257 Base-Backbone interact. energy: 0.157 local terms energy: -140.111152 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -34.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -329.015837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.015837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.015837 (E_RNA) where: Base-Base interactions energy: -214.256 where: short stacking energy: -104.535 Base-Backbone interact. energy: -0.884 local terms energy: -113.876091 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -17.983 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: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -313.008600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.008600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.008600 (E_RNA) where: Base-Base interactions energy: -218.754 where: short stacking energy: -103.356 Base-Backbone interact. energy: -0.753 local terms energy: -93.501306 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -23.594 flat angles C4'-P-C4' energy: -21.344 flat angles P-C4'-P energy: -11.867 tors. eta vs tors. theta energy: -11.472 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -613.648431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.648431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.648431 (E_RNA) where: Base-Base interactions energy: -440.569 where: short stacking energy: -190.794 Base-Backbone interact. energy: -0.395 local terms energy: -172.684201 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -31.962 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -27.336 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -575.914889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.914889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.914889 (E_RNA) where: Base-Base interactions energy: -399.177 where: short stacking energy: -178.451 Base-Backbone interact. energy: -1.519 local terms energy: -175.218854 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: -55.378 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: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -580.235238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.235238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.235238 (E_RNA) where: Base-Base interactions energy: -416.223 where: short stacking energy: -180.915 Base-Backbone interact. energy: -0.875 local terms energy: -163.136941 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -35.671 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -48.559 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: 3 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -539.562784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.562784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.562784 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -165.518 Base-Backbone interact. energy: -0.341 local terms energy: -163.808347 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -38.480 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -529.316023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.316023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316023 (E_RNA) where: Base-Base interactions energy: -372.604 where: short stacking energy: -174.911 Base-Backbone interact. energy: -0.000 local terms energy: -156.711572 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.876 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: -47.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -548.893201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.893201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.893201 (E_RNA) where: Base-Base interactions energy: -383.742 where: short stacking energy: -176.739 Base-Backbone interact. energy: -0.055 local terms energy: -165.096383 where: bonds (distance) C4'-P energy: -34.379 bonds (distance) P-C4' energy: -22.839 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -473.709700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.709700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.709700 (E_RNA) where: Base-Base interactions energy: -324.127 where: short stacking energy: -140.778 Base-Backbone interact. energy: 1.156 local terms energy: -150.738390 where: bonds (distance) C4'-P energy: -29.447 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -21.596 tors. eta vs tors. theta energy: -39.432 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -463.166650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.166650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.166650 (E_RNA) where: Base-Base interactions energy: -316.952 where: short stacking energy: -132.694 Base-Backbone interact. energy: 6.469 local terms energy: -152.682838 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -35.665 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -35.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -311.609361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.609361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.609361 (E_RNA) where: Base-Base interactions energy: -194.519 where: short stacking energy: -107.758 Base-Backbone interact. energy: -0.280 local terms energy: -116.810042 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -22.489 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: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -326.595879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.595879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.595879 (E_RNA) where: Base-Base interactions energy: -206.690 where: short stacking energy: -97.699 Base-Backbone interact. energy: -2.783 local terms energy: -117.123537 where: bonds (distance) C4'-P energy: -20.882 bonds (distance) P-C4' energy: -25.247 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -21.902 tors. eta vs tors. theta energy: -20.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -602.178643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.178643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.178643 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -180.320 Base-Backbone interact. energy: -0.198 local terms energy: -165.771218 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -30.256 flat angles C4'-P-C4' energy: -36.471 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -43.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -570.162233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.162233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.162233 (E_RNA) where: Base-Base interactions energy: -401.871 where: short stacking energy: -169.908 Base-Backbone interact. energy: -0.813 local terms energy: -167.478249 where: bonds (distance) C4'-P energy: -31.078 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -31.147 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -44.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -566.900290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.900290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.900290 (E_RNA) where: Base-Base interactions energy: -396.920 where: short stacking energy: -182.053 Base-Backbone interact. energy: 0.534 local terms energy: -170.514742 where: bonds (distance) C4'-P energy: -30.334 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -35.994 flat angles P-C4'-P energy: -26.453 tors. eta vs tors. theta energy: -48.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -537.779567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.779567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.779567 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -172.102 Base-Backbone interact. energy: -0.037 local terms energy: -158.072658 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -32.770 flat angles P-C4'-P energy: -21.751 tors. eta vs tors. theta energy: -49.138 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: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -562.567777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.567777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.567777 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -157.928 Base-Backbone interact. energy: -1.809 local terms energy: -161.369399 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -32.453 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -44.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -533.132777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.132777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.132777 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -161.734 Base-Backbone interact. energy: 1.003 local terms energy: -161.705051 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -30.300 flat angles C4'-P-C4' energy: -28.640 flat angles P-C4'-P energy: -26.256 tors. eta vs tors. theta energy: -48.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -457.780819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.780819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.780819 (E_RNA) where: Base-Base interactions energy: -318.973 where: short stacking energy: -128.904 Base-Backbone interact. energy: -1.333 local terms energy: -137.474483 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -24.002 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -32.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -432.999246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.999246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.999246 (E_RNA) where: Base-Base interactions energy: -305.524 where: short stacking energy: -124.473 Base-Backbone interact. energy: -0.986 local terms energy: -126.489786 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -25.479 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: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -332.069508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.069508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.069508 (E_RNA) where: Base-Base interactions energy: -212.755 where: short stacking energy: -98.855 Base-Backbone interact. energy: -0.149 local terms energy: -119.166215 where: bonds (distance) C4'-P energy: -26.410 bonds (distance) P-C4' energy: -30.453 flat angles C4'-P-C4' energy: -18.771 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -27.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -313.220203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.220203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.220203 (E_RNA) where: Base-Base interactions energy: -196.994 where: short stacking energy: -95.841 Base-Backbone interact. energy: -0.367 local terms energy: -115.858709 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -18.801 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -19.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -603.537334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.537334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.537334 (E_RNA) where: Base-Base interactions energy: -431.798 where: short stacking energy: -187.645 Base-Backbone interact. energy: -0.357 local terms energy: -171.382291 where: bonds (distance) C4'-P energy: -28.460 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -49.156 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: 2 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -563.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.067405 (E_RNA) where: Base-Base interactions energy: -385.162 where: short stacking energy: -180.136 Base-Backbone interact. energy: -0.203 local terms energy: -177.702414 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -33.008 flat angles C4'-P-C4' energy: -36.167 flat angles P-C4'-P energy: -24.960 tors. eta vs tors. theta energy: -53.785 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: 3 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -565.242799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.242799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242799 (E_RNA) where: Base-Base interactions energy: -395.321 where: short stacking energy: -169.391 Base-Backbone interact. energy: -0.185 local terms energy: -169.736319 where: bonds (distance) C4'-P energy: -30.208 bonds (distance) P-C4' energy: -36.993 flat angles C4'-P-C4' energy: -34.699 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -567.953775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.953775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.953775 (E_RNA) where: Base-Base interactions energy: -405.112 where: short stacking energy: -175.647 Base-Backbone interact. energy: -0.458 local terms energy: -162.383713 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -33.482 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -43.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -539.486900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.486900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.486900 (E_RNA) where: Base-Base interactions energy: -381.103 where: short stacking energy: -164.777 Base-Backbone interact. energy: -0.389 local terms energy: -157.994869 where: bonds (distance) C4'-P energy: -29.321 bonds (distance) P-C4' energy: -30.368 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -25.356 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -545.711261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.711261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.711261 (E_RNA) where: Base-Base interactions energy: -386.070 where: short stacking energy: -164.522 Base-Backbone interact. energy: -1.249 local terms energy: -158.392107 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -34.406 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -45.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -456.448922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.448922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.448922 (E_RNA) where: Base-Base interactions energy: -320.913 where: short stacking energy: -141.012 Base-Backbone interact. energy: -0.118 local terms energy: -135.417802 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -26.804 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -11.955 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -431.078503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.078503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.078503 (E_RNA) where: Base-Base interactions energy: -286.873 where: short stacking energy: -117.437 Base-Backbone interact. energy: -1.054 local terms energy: -143.151965 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -38.448 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -356.059020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.059020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.059020 (E_RNA) where: Base-Base interactions energy: -245.805 where: short stacking energy: -110.694 Base-Backbone interact. energy: 0.276 local terms energy: -110.530249 where: bonds (distance) C4'-P energy: -16.488 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -23.847 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -21.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -330.871823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.871823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.871823 (E_RNA) where: Base-Base interactions energy: -206.242 where: short stacking energy: -104.800 Base-Backbone interact. energy: 0.690 local terms energy: -125.319133 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -26.790 flat angles P-C4'-P energy: -18.115 tors. eta vs tors. theta energy: -21.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -611.409201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.409201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.409201 (E_RNA) where: Base-Base interactions energy: -430.690 where: short stacking energy: -179.931 Base-Backbone interact. energy: -0.289 local terms energy: -180.430646 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -35.876 flat angles P-C4'-P energy: -29.525 tors. eta vs tors. theta energy: -48.633 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: 2 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -564.346062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.346062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346062 (E_RNA) where: Base-Base interactions energy: -389.039 where: short stacking energy: -167.647 Base-Backbone interact. energy: 1.274 local terms energy: -176.581048 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -35.859 flat angles P-C4'-P energy: -30.354 tors. eta vs tors. theta energy: -45.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -557.168389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.168389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.168389 (E_RNA) where: Base-Base interactions energy: -379.961 where: short stacking energy: -165.037 Base-Backbone interact. energy: -0.507 local terms energy: -176.699903 where: bonds (distance) C4'-P energy: -36.167 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -44.175 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: 5 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -558.596389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.596389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.596389 (E_RNA) where: Base-Base interactions energy: -394.031 where: short stacking energy: -180.969 Base-Backbone interact. energy: -0.048 local terms energy: -164.517095 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -30.895 flat angles C4'-P-C4' energy: -34.745 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -52.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -551.402737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.402737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402737 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -177.543 Base-Backbone interact. energy: -0.035 local terms energy: -157.898605 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -17.915 flat angles C4'-P-C4' energy: -35.161 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -47.424 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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -523.418885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.418885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.418885 (E_RNA) where: Base-Base interactions energy: -371.790 where: short stacking energy: -151.007 Base-Backbone interact. energy: -1.244 local terms energy: -150.384517 where: bonds (distance) C4'-P energy: -25.674 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -30.220 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -44.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -463.280838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.280838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280838 (E_RNA) where: Base-Base interactions energy: -317.381 where: short stacking energy: -139.595 Base-Backbone interact. energy: -0.227 local terms energy: -145.672813 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -28.262 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -39.639 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -473.244899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.244899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.244899 (E_RNA) where: Base-Base interactions energy: -334.213 where: short stacking energy: -147.497 Base-Backbone interact. energy: -0.265 local terms energy: -138.766136 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -18.639 tors. eta vs tors. theta energy: -33.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -286.127495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.127495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.127495 (E_RNA) where: Base-Base interactions energy: -176.514 where: short stacking energy: -87.667 Base-Backbone interact. energy: -0.132 local terms energy: -109.481519 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -10.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -289.600920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.600920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600920 (E_RNA) where: Base-Base interactions energy: -189.694 where: short stacking energy: -79.203 Base-Backbone interact. energy: -1.466 local terms energy: -98.441290 where: bonds (distance) C4'-P energy: -17.747 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -15.070 tors. eta vs tors. theta energy: -8.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -607.803688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.803688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.803688 (E_RNA) where: Base-Base interactions energy: -434.646 where: short stacking energy: -185.920 Base-Backbone interact. energy: -0.360 local terms energy: -172.797799 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -32.731 flat angles C4'-P-C4' energy: -34.731 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -51.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -578.399605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.399605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.399605 (E_RNA) where: Base-Base interactions energy: -412.240 where: short stacking energy: -179.798 Base-Backbone interact. energy: -0.254 local terms energy: -165.905335 where: bonds (distance) C4'-P energy: -29.700 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -38.666 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -47.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -569.834070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.834070 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -173.364 Base-Backbone interact. energy: -0.309 local terms energy: -166.785980 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -559.276434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.276434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.276434 (E_RNA) where: Base-Base interactions energy: -387.536 where: short stacking energy: -163.460 Base-Backbone interact. energy: -1.580 local terms energy: -170.161051 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.790 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -25.667 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -525.537261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.537261 (E_RNA) where: Base-Base interactions energy: -361.901 where: short stacking energy: -155.793 Base-Backbone interact. energy: -0.590 local terms energy: -163.045851 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -37.651 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -42.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -512.218574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.218574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.218574 (E_RNA) where: Base-Base interactions energy: -362.014 where: short stacking energy: -161.778 Base-Backbone interact. energy: 0.287 local terms energy: -150.491723 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -34.914 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -42.740 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: 9 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -483.509457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.509457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.509457 (E_RNA) where: Base-Base interactions energy: -340.328 where: short stacking energy: -151.059 Base-Backbone interact. energy: -0.117 local terms energy: -143.065200 where: bonds (distance) C4'-P energy: -29.848 bonds (distance) P-C4' energy: -34.284 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -38.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -470.040384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.040384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.040384 (E_RNA) where: Base-Base interactions energy: -327.399 where: short stacking energy: -145.874 Base-Backbone interact. energy: 0.104 local terms energy: -142.745288 where: bonds (distance) C4'-P energy: -20.569 bonds (distance) P-C4' energy: -27.542 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -352.375806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.375806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.375806 (E_RNA) where: Base-Base interactions energy: -232.909 where: short stacking energy: -107.330 Base-Backbone interact. energy: -0.375 local terms energy: -119.091923 where: bonds (distance) C4'-P energy: -15.703 bonds (distance) P-C4' energy: -26.142 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -243.002283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.002283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.002283 (E_RNA) where: Base-Base interactions energy: -148.875 where: short stacking energy: -69.409 Base-Backbone interact. energy: -0.165 local terms energy: -93.962606 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -18.415 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -5.267 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: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -606.850040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.850040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.850040 (E_RNA) where: Base-Base interactions energy: -431.851 where: short stacking energy: -184.023 Base-Backbone interact. energy: -0.189 local terms energy: -174.810202 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -52.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -579.333588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.333588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.333588 (E_RNA) where: Base-Base interactions energy: -407.633 where: short stacking energy: -167.803 Base-Backbone interact. energy: -0.238 local terms energy: -171.462975 where: bonds (distance) C4'-P energy: -32.252 bonds (distance) P-C4' energy: -29.722 flat angles C4'-P-C4' energy: -37.737 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -45.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -559.549546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.549546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.549546 (E_RNA) where: Base-Base interactions energy: -393.548 where: short stacking energy: -168.124 Base-Backbone interact. energy: -1.055 local terms energy: -164.946077 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -37.487 flat angles P-C4'-P energy: -23.543 tors. eta vs tors. theta energy: -44.496 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: 471 Temperature: 1.050000 Total energy: -580.031046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.031046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.031046 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -185.207 Base-Backbone interact. energy: -1.146 local terms energy: -167.211523 where: bonds (distance) C4'-P energy: -31.535 bonds (distance) P-C4' energy: -25.189 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -27.918 tors. eta vs tors. theta energy: -48.959 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: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -524.565969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.565969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.565969 (E_RNA) where: Base-Base interactions energy: -363.937 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.297 local terms energy: -160.331922 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -43.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -527.545801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.545801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.545801 (E_RNA) where: Base-Base interactions energy: -376.606 where: short stacking energy: -165.653 Base-Backbone interact. energy: -0.085 local terms energy: -150.854259 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -33.926 flat angles P-C4'-P energy: -18.782 tors. eta vs tors. theta energy: -45.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -474.132030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.132030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.132030 (E_RNA) where: Base-Base interactions energy: -320.041 where: short stacking energy: -127.363 Base-Backbone interact. energy: 0.533 local terms energy: -154.623401 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -35.194 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -36.302 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -460.858094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.858094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.858094 (E_RNA) where: Base-Base interactions energy: -308.252 where: short stacking energy: -129.970 Base-Backbone interact. energy: 0.076 local terms energy: -152.681719 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -36.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -348.119520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.119520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.119520 (E_RNA) where: Base-Base interactions energy: -247.474 where: short stacking energy: -109.594 Base-Backbone interact. energy: -0.833 local terms energy: -99.812756 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -20.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -224.087280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.087280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.087280 (E_RNA) where: Base-Base interactions energy: -128.899 where: short stacking energy: -69.448 Base-Backbone interact. energy: 0.652 local terms energy: -95.839723 where: bonds (distance) C4'-P energy: -17.828 bonds (distance) P-C4' energy: -33.151 flat angles C4'-P-C4' energy: -24.301 flat angles P-C4'-P energy: -18.871 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: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -590.747185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.747185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.747185 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -174.093 Base-Backbone interact. energy: -0.522 local terms energy: -181.028214 where: bonds (distance) C4'-P energy: -36.218 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -594.718031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.718031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.718031 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -177.251 Base-Backbone interact. energy: -0.470 local terms energy: -167.956264 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -589.741159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.741159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.741159 (E_RNA) where: Base-Base interactions energy: -422.440 where: short stacking energy: -180.123 Base-Backbone interact. energy: 0.027 local terms energy: -167.328269 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -25.544 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -545.093396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.093396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.093396 (E_RNA) where: Base-Base interactions energy: -379.313 where: short stacking energy: -161.488 Base-Backbone interact. energy: -0.384 local terms energy: -165.396003 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -44.797 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: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -550.450992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.450992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.450992 (E_RNA) where: Base-Base interactions energy: -383.915 where: short stacking energy: -175.017 Base-Backbone interact. energy: -0.076 local terms energy: -166.459738 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -21.734 tors. eta vs tors. theta energy: -47.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -525.599765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.599765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.599765 (E_RNA) where: Base-Base interactions energy: -369.661 where: short stacking energy: -165.908 Base-Backbone interact. energy: -0.354 local terms energy: -155.585412 where: bonds (distance) C4'-P energy: -28.319 bonds (distance) P-C4' energy: -21.038 flat angles C4'-P-C4' energy: -32.998 flat angles P-C4'-P energy: -25.911 tors. eta vs tors. theta energy: -47.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -467.421165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.421165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.421165 (E_RNA) where: Base-Base interactions energy: -313.564 where: short stacking energy: -138.967 Base-Backbone interact. energy: -0.236 local terms energy: -153.621201 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -41.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -449.578118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.578118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.578118 (E_RNA) where: Base-Base interactions energy: -314.269 where: short stacking energy: -124.907 Base-Backbone interact. energy: -0.140 local terms energy: -135.169096 where: bonds (distance) C4'-P energy: -18.818 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -31.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -326.745688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.745688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.745688 (E_RNA) where: Base-Base interactions energy: -221.069 where: short stacking energy: -113.967 Base-Backbone interact. energy: -0.342 local terms energy: -105.335332 where: bonds (distance) C4'-P energy: -19.646 bonds (distance) P-C4' energy: -26.280 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -3.734 tors. eta vs tors. theta energy: -23.682 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: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -234.219175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.219175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.219175 (E_RNA) where: Base-Base interactions energy: -141.441 where: short stacking energy: -66.598 Base-Backbone interact. energy: -0.880 local terms energy: -91.898133 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -18.176 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -2.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -576.342410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.342410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.342410 (E_RNA) where: Base-Base interactions energy: -407.302 where: short stacking energy: -175.754 Base-Backbone interact. energy: -0.789 local terms energy: -168.251494 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -38.026 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -45.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -593.008201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.008201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.008201 (E_RNA) where: Base-Base interactions energy: -414.492 where: short stacking energy: -186.196 Base-Backbone interact. energy: 0.174 local terms energy: -178.690235 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -29.504 tors. eta vs tors. theta energy: -52.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -591.750098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.750098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.750098 (E_RNA) where: Base-Base interactions energy: -420.447 where: short stacking energy: -174.421 Base-Backbone interact. energy: -1.131 local terms energy: -170.171939 where: bonds (distance) C4'-P energy: -30.857 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -539.878358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.878358 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.195 local terms energy: -170.147243 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -33.197 flat angles C4'-P-C4' energy: -37.135 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -46.245 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: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -538.243653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.243653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.243653 (E_RNA) where: Base-Base interactions energy: -370.334 where: short stacking energy: -155.776 Base-Backbone interact. energy: -0.441 local terms energy: -167.468544 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -36.186 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -48.215 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -542.137330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.137330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.137330 (E_RNA) where: Base-Base interactions energy: -386.625 where: short stacking energy: -164.426 Base-Backbone interact. energy: -0.277 local terms energy: -155.235486 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -36.844 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -44.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -453.791371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.791371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.791371 (E_RNA) where: Base-Base interactions energy: -314.584 where: short stacking energy: -121.812 Base-Backbone interact. energy: -0.051 local terms energy: -139.155769 where: bonds (distance) C4'-P energy: -23.508 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -33.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -463.550088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.550088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.550088 (E_RNA) where: Base-Base interactions energy: -319.835 where: short stacking energy: -130.386 Base-Backbone interact. energy: -0.050 local terms energy: -143.664823 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -331.197245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.197245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.197245 (E_RNA) where: Base-Base interactions energy: -223.590 where: short stacking energy: -95.189 Base-Backbone interact. energy: -0.086 local terms energy: -107.521640 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -23.183 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -16.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -238.445684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.445684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.445684 (E_RNA) where: Base-Base interactions energy: -129.368 where: short stacking energy: -76.902 Base-Backbone interact. energy: -0.287 local terms energy: -108.791037 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -26.975 flat angles C4'-P-C4' energy: -28.342 flat angles P-C4'-P energy: -17.030 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: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -608.619569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.619569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.619569 (E_RNA) where: Base-Base interactions energy: -429.255 where: short stacking energy: -187.884 Base-Backbone interact. energy: -0.019 local terms energy: -179.344771 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -39.281 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -47.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -560.748041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.748041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.748041 (E_RNA) where: Base-Base interactions energy: -394.868 where: short stacking energy: -184.589 Base-Backbone interact. energy: -0.198 local terms energy: -165.682275 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -31.750 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -46.425 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: 8 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -592.791887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.791887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.791887 (E_RNA) where: Base-Base interactions energy: -418.510 where: short stacking energy: -174.211 Base-Backbone interact. energy: -0.390 local terms energy: -173.891622 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -33.439 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -52.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -558.785109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.785109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.785109 (E_RNA) where: Base-Base interactions energy: -391.755 where: short stacking energy: -177.614 Base-Backbone interact. energy: -0.399 local terms energy: -166.631472 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -47.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -539.056956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.056956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.056956 (E_RNA) where: Base-Base interactions energy: -371.830 where: short stacking energy: -155.273 Base-Backbone interact. energy: -1.147 local terms energy: -166.079645 where: bonds (distance) C4'-P energy: -33.860 bonds (distance) P-C4' energy: -31.533 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -43.975 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: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -537.642596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.642596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.642596 (E_RNA) where: Base-Base interactions energy: -373.678 where: short stacking energy: -165.448 Base-Backbone interact. energy: -0.046 local terms energy: -163.918701 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.430 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: 7, replica: 1 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -458.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.293170 (E_RNA) where: Base-Base interactions energy: -308.771 where: short stacking energy: -137.234 Base-Backbone interact. energy: -0.262 local terms energy: -149.259894 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -449.683013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.683013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.683013 (E_RNA) where: Base-Base interactions energy: -305.038 where: short stacking energy: -118.085 Base-Backbone interact. energy: -0.687 local terms energy: -143.957889 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -18.284 tors. eta vs tors. theta energy: -32.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -358.846927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.846927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.846927 (E_RNA) where: Base-Base interactions energy: -222.608 where: short stacking energy: -99.473 Base-Backbone interact. energy: -0.692 local terms energy: -135.546669 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -31.636 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -26.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -237.734784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.734784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.734784 (E_RNA) where: Base-Base interactions energy: -144.617 where: short stacking energy: -53.240 Base-Backbone interact. energy: -0.235 local terms energy: -92.882761 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -1.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -604.680688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.680688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.680688 (E_RNA) where: Base-Base interactions energy: -420.555 where: short stacking energy: -180.697 Base-Backbone interact. energy: -0.244 local terms energy: -183.881870 where: bonds (distance) C4'-P energy: -33.444 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -36.210 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -51.773 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: 8 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -591.340323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.340323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340323 (E_RNA) where: Base-Base interactions energy: -417.269 where: short stacking energy: -175.027 Base-Backbone interact. energy: -0.466 local terms energy: -173.605879 where: bonds (distance) C4'-P energy: -25.129 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -30.322 tors. eta vs tors. theta energy: -48.579 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: 3 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -550.987461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.987461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.987461 (E_RNA) where: Base-Base interactions energy: -388.936 where: short stacking energy: -175.921 Base-Backbone interact. energy: -1.545 local terms energy: -160.506506 where: bonds (distance) C4'-P energy: -26.193 bonds (distance) P-C4' energy: -26.585 flat angles C4'-P-C4' energy: -33.143 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -48.673 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -551.165322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.165322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.165322 (E_RNA) where: Base-Base interactions energy: -380.078 where: short stacking energy: -168.566 Base-Backbone interact. energy: 0.027 local terms energy: -171.114576 where: bonds (distance) C4'-P energy: -31.184 bonds (distance) P-C4' energy: -29.503 flat angles C4'-P-C4' energy: -33.738 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -51.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -547.995463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.995463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.995463 (E_RNA) where: Base-Base interactions energy: -381.856 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.955 local terms energy: -165.183810 where: bonds (distance) C4'-P energy: -29.022 bonds (distance) P-C4' energy: -30.825 flat angles C4'-P-C4' energy: -34.807 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -45.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -474.938619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.938619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.938619 (E_RNA) where: Base-Base interactions energy: -319.164 where: short stacking energy: -131.534 Base-Backbone interact. energy: 0.665 local terms energy: -156.439014 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -35.589 flat angles C4'-P-C4' energy: -32.186 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -509.956924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.956924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.956924 (E_RNA) where: Base-Base interactions energy: -353.356 where: short stacking energy: -143.975 Base-Backbone interact. energy: -0.101 local terms energy: -156.499722 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -38.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -446.958093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.958093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.958093 (E_RNA) where: Base-Base interactions energy: -309.516 where: short stacking energy: -124.298 Base-Backbone interact. energy: 3.608 local terms energy: -141.049994 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -19.249 tors. eta vs tors. theta energy: -37.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -336.925916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.925916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.925916 (E_RNA) where: Base-Base interactions energy: -210.135 where: short stacking energy: -101.085 Base-Backbone interact. energy: 0.725 local terms energy: -127.516164 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -24.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -241.790921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.790921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.790921 (E_RNA) where: Base-Base interactions energy: -130.059 where: short stacking energy: -61.740 Base-Backbone interact. energy: 3.238 local terms energy: -114.969709 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -27.430 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -9.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -597.930887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.930887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.930887 (E_RNA) where: Base-Base interactions energy: -420.286 where: short stacking energy: -177.970 Base-Backbone interact. energy: -1.109 local terms energy: -176.535332 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -49.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -585.734469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.734469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.734469 (E_RNA) where: Base-Base interactions energy: -411.883 where: short stacking energy: -177.342 Base-Backbone interact. energy: -0.005 local terms energy: -173.846718 where: bonds (distance) C4'-P energy: -29.439 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -38.122 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.709 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: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -556.606484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.606484 (E_RNA) where: Base-Base interactions energy: -381.823 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.957 local terms energy: -173.826874 where: bonds (distance) C4'-P energy: -34.343 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -52.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -550.166821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.166821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.166821 (E_RNA) where: Base-Base interactions energy: -384.741 where: short stacking energy: -166.013 Base-Backbone interact. energy: -0.215 local terms energy: -165.211069 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -31.841 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -43.852 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: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -524.452868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.452868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.452868 (E_RNA) where: Base-Base interactions energy: -367.171 where: short stacking energy: -153.866 Base-Backbone interact. energy: -0.280 local terms energy: -157.001719 where: bonds (distance) C4'-P energy: -29.975 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -41.397 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: 1 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -479.200591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.200591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.200591 (E_RNA) where: Base-Base interactions energy: -323.893 where: short stacking energy: -142.912 Base-Backbone interact. energy: 0.378 local terms energy: -155.686106 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -38.284 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -20.702 tors. eta vs tors. theta energy: -36.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -524.375693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.375693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375693 (E_RNA) where: Base-Base interactions energy: -366.439 where: short stacking energy: -163.139 Base-Backbone interact. energy: -0.125 local terms energy: -157.812026 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -29.916 flat angles C4'-P-C4' energy: -31.116 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -46.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -444.941737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.941737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.941737 (E_RNA) where: Base-Base interactions energy: -307.280 where: short stacking energy: -117.879 Base-Backbone interact. energy: -0.794 local terms energy: -136.867073 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -29.344 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: 476 Temperature: 1.300000 Total energy: -347.682948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.682948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.682948 (E_RNA) where: Base-Base interactions energy: -219.060 where: short stacking energy: -99.284 Base-Backbone interact. energy: -0.207 local terms energy: -128.415669 where: bonds (distance) C4'-P energy: -26.945 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -32.247 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: -23.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -252.781330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.781330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.781330 (E_RNA) where: Base-Base interactions energy: -159.852 where: short stacking energy: -80.911 Base-Backbone interact. energy: -0.531 local terms energy: -92.398336 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -9.888 tors. eta vs tors. theta energy: -7.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -596.156524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.156524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.156524 (E_RNA) where: Base-Base interactions energy: -426.762 where: short stacking energy: -175.977 Base-Backbone interact. energy: -0.271 local terms energy: -169.124048 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -47.472 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: 5 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -596.783216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.783216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.783216 (E_RNA) where: Base-Base interactions energy: -417.687 where: short stacking energy: -194.258 Base-Backbone interact. energy: -0.003 local terms energy: -179.093578 where: bonds (distance) C4'-P energy: -35.147 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -37.391 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -51.859 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: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -565.597453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.597453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.597453 (E_RNA) where: Base-Base interactions energy: -392.629 where: short stacking energy: -174.604 Base-Backbone interact. energy: -0.701 local terms energy: -172.267258 where: bonds (distance) C4'-P energy: -30.400 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -49.682 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: 3 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -552.664438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.664438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.664438 (E_RNA) where: Base-Base interactions energy: -388.871 where: short stacking energy: -169.569 Base-Backbone interact. energy: 0.368 local terms energy: -164.161455 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -47.676 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: 477 Temperature: 1.100000 Total energy: -532.064342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.064342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064342 (E_RNA) where: Base-Base interactions energy: -376.320 where: short stacking energy: -161.683 Base-Backbone interact. energy: -0.309 local terms energy: -155.435236 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -43.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -548.972618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.972618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972618 (E_RNA) where: Base-Base interactions energy: -382.237 where: short stacking energy: -162.465 Base-Backbone interact. energy: 0.694 local terms energy: -167.429419 where: bonds (distance) C4'-P energy: -28.774 bonds (distance) P-C4' energy: -34.057 flat angles C4'-P-C4' energy: -31.475 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -46.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -481.544354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.544354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.544354 (E_RNA) where: Base-Base interactions energy: -337.602 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.414 local terms energy: -143.527624 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -33.526 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -458.411520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.411520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.411520 (E_RNA) where: Base-Base interactions energy: -322.391 where: short stacking energy: -129.882 Base-Backbone interact. energy: -0.160 local terms energy: -135.860316 where: bonds (distance) C4'-P energy: -29.933 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -20.364 tors. eta vs tors. theta energy: -32.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -362.038425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.038425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.038425 (E_RNA) where: Base-Base interactions energy: -235.929 where: short stacking energy: -98.592 Base-Backbone interact. energy: -0.681 local terms energy: -125.427478 where: bonds (distance) C4'-P energy: -25.200 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -27.639 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: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -272.376793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.376793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.376793 (E_RNA) where: Base-Base interactions energy: -159.569 where: short stacking energy: -75.321 Base-Backbone interact. energy: -0.495 local terms energy: -112.312126 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -33.675 flat angles C4'-P-C4' energy: -23.664 flat angles P-C4'-P energy: -15.458 tors. eta vs tors. theta energy: -8.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -602.836030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.836030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.836030 (E_RNA) where: Base-Base interactions energy: -429.400 where: short stacking energy: -179.746 Base-Backbone interact. energy: -0.201 local terms energy: -173.234911 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -35.818 flat angles P-C4'-P energy: -26.206 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -581.742807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.742807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.742807 (E_RNA) where: Base-Base interactions energy: -405.351 where: short stacking energy: -182.307 Base-Backbone interact. energy: -0.620 local terms energy: -175.771808 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -31.889 flat angles C4'-P-C4' energy: -34.434 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -54.637 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: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -553.243728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.243728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.243728 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -162.247 Base-Backbone interact. energy: -0.588 local terms energy: -161.920963 where: bonds (distance) C4'-P energy: -26.885 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -47.685 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: 3 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -551.610145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.610145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.610145 (E_RNA) where: Base-Base interactions energy: -381.436 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.162 local terms energy: -170.011469 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -47.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -554.368244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.368244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.368244 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -163.591 Base-Backbone interact. energy: -0.566 local terms energy: -163.913075 where: bonds (distance) C4'-P energy: -25.485 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -35.765 flat angles P-C4'-P energy: -22.942 tors. eta vs tors. theta energy: -47.802 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: 6 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -524.693745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.693745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.693745 (E_RNA) where: Base-Base interactions energy: -370.385 where: short stacking energy: -155.372 Base-Backbone interact. energy: 1.588 local terms energy: -155.897006 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -30.961 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -45.735 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: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -470.350086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.350086 (E_RNA) where: Base-Base interactions energy: -315.818 where: short stacking energy: -137.686 Base-Backbone interact. energy: -0.598 local terms energy: -153.933410 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -26.723 tors. eta vs tors. theta energy: -35.819 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: 9 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -447.728661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.728661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.728661 (E_RNA) where: Base-Base interactions energy: -312.499 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.578 local terms energy: -134.651135 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -32.380 flat angles C4'-P-C4' energy: -29.347 flat angles P-C4'-P energy: -10.840 tors. eta vs tors. theta energy: -30.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -363.714454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.714454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.714454 (E_RNA) where: Base-Base interactions energy: -226.008 where: short stacking energy: -117.626 Base-Backbone interact. energy: -0.322 local terms energy: -137.384002 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.623 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -36.089 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: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -281.894220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.894220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.894220 (E_RNA) where: Base-Base interactions energy: -177.771 where: short stacking energy: -87.254 Base-Backbone interact. energy: -0.250 local terms energy: -103.872907 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -23.393 flat angles P-C4'-P energy: -16.964 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: 1, replica: 8 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -596.981265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.981265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.981265 (E_RNA) where: Base-Base interactions energy: -422.378 where: short stacking energy: -172.722 Base-Backbone interact. energy: -0.316 local terms energy: -174.287347 where: bonds (distance) C4'-P energy: -34.570 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -35.414 flat angles P-C4'-P energy: -26.559 tors. eta vs tors. theta energy: -47.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -571.952932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.952932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952932 (E_RNA) where: Base-Base interactions energy: -401.416 where: short stacking energy: -176.089 Base-Backbone interact. energy: -0.070 local terms energy: -170.466811 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -36.435 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -47.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -572.186006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.186006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.186006 (E_RNA) where: Base-Base interactions energy: -405.447 where: short stacking energy: -172.412 Base-Backbone interact. energy: -2.118 local terms energy: -164.621477 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.732 flat angles C4'-P-C4' energy: -36.427 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -46.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -560.892531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.892531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.892531 (E_RNA) where: Base-Base interactions energy: -386.391 where: short stacking energy: -168.472 Base-Backbone interact. energy: -1.736 local terms energy: -172.765053 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.109 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -524.445550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.445550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.445550 (E_RNA) where: Base-Base interactions energy: -368.228 where: short stacking energy: -156.597 Base-Backbone interact. energy: 0.179 local terms energy: -156.396481 where: bonds (distance) C4'-P energy: -27.295 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -44.894 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: 6 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -531.053672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.053672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.053672 (E_RNA) where: Base-Base interactions energy: -363.171 where: short stacking energy: -166.150 Base-Backbone interact. energy: -0.287 local terms energy: -167.596295 where: bonds (distance) C4'-P energy: -29.994 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -33.599 flat angles P-C4'-P energy: -25.136 tors. eta vs tors. theta energy: -47.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -457.472760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.472760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.472760 (E_RNA) where: Base-Base interactions energy: -316.970 where: short stacking energy: -140.482 Base-Backbone interact. energy: 3.051 local terms energy: -143.553857 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -31.981 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -36.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -421.942483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.942483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.942483 (E_RNA) where: Base-Base interactions energy: -297.010 where: short stacking energy: -124.716 Base-Backbone interact. energy: -0.354 local terms energy: -124.578013 where: bonds (distance) C4'-P energy: -13.864 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -15.052 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -360.393087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.393087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.393087 (E_RNA) where: Base-Base interactions energy: -224.712 where: short stacking energy: -116.231 Base-Backbone interact. energy: -0.216 local terms energy: -135.464900 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -30.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -273.108250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.108250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.108250 (E_RNA) where: Base-Base interactions energy: -170.370 where: short stacking energy: -84.637 Base-Backbone interact. energy: -0.512 local terms energy: -102.226237 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -21.533 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -12.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -608.066358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.066358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.066358 (E_RNA) where: Base-Base interactions energy: -444.765 where: short stacking energy: -176.371 Base-Backbone interact. energy: -0.821 local terms energy: -162.479537 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -22.103 tors. eta vs tors. theta energy: -46.085 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: 2, replica: 2 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -555.024856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.024856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.024856 (E_RNA) where: Base-Base interactions energy: -389.889 where: short stacking energy: -169.459 Base-Backbone interact. energy: -0.357 local terms energy: -164.779351 where: bonds (distance) C4'-P energy: -32.711 bonds (distance) P-C4' energy: -25.220 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -27.428 tors. eta vs tors. theta energy: -46.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -565.934346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.934346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.934346 (E_RNA) where: Base-Base interactions energy: -397.485 where: short stacking energy: -177.026 Base-Backbone interact. energy: -1.369 local terms energy: -167.080699 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -36.862 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -49.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -559.845879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.845879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.845879 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.323 local terms energy: -176.582351 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -42.557 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -548.030373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.030373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.030373 (E_RNA) where: Base-Base interactions energy: -383.389 where: short stacking energy: -165.869 Base-Backbone interact. energy: -1.237 local terms energy: -163.404479 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -32.346 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -26.354 tors. eta vs tors. theta energy: -47.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -527.260291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.260291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.260291 (E_RNA) where: Base-Base interactions energy: -371.757 where: short stacking energy: -159.431 Base-Backbone interact. energy: -0.709 local terms energy: -154.793582 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -26.933 tors. eta vs tors. theta energy: -41.502 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: 1 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -458.032663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.032663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.032663 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -134.050 Base-Backbone interact. energy: -1.363 local terms energy: -135.467994 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -30.717 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -34.178 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: 9 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -433.983100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.983100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.983100 (E_RNA) where: Base-Base interactions energy: -292.854 where: short stacking energy: -123.900 Base-Backbone interact. energy: -0.199 local terms energy: -140.929750 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -31.189 flat angles P-C4'-P energy: -20.869 tors. eta vs tors. theta energy: -32.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -331.109749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.109749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.109749 (E_RNA) where: Base-Base interactions energy: -204.324 where: short stacking energy: -90.310 Base-Backbone interact. energy: -0.521 local terms energy: -126.265079 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -32.653 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -20.602 tors. eta vs tors. theta energy: -16.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -239.931552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.931552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.931552 (E_RNA) where: Base-Base interactions energy: -145.033 where: short stacking energy: -78.065 Base-Backbone interact. energy: 0.206 local terms energy: -95.104421 where: bonds (distance) C4'-P energy: -15.366 bonds (distance) P-C4' energy: -32.522 flat angles C4'-P-C4' energy: -22.979 flat angles P-C4'-P energy: -13.755 tors. eta vs tors. theta energy: -10.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -618.417359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.417359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.417359 (E_RNA) where: Base-Base interactions energy: -445.973 where: short stacking energy: -185.837 Base-Backbone interact. energy: -0.442 local terms energy: -172.002385 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -34.272 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -49.064 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: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -569.163394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.163394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.163394 (E_RNA) where: Base-Base interactions energy: -407.559 where: short stacking energy: -168.048 Base-Backbone interact. energy: -0.119 local terms energy: -161.485495 where: bonds (distance) C4'-P energy: -29.557 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -36.343 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -38.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -559.002745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.002745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.002745 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -175.052 Base-Backbone interact. energy: 2.745 local terms energy: -164.470839 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -548.472682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.472682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.472682 (E_RNA) where: Base-Base interactions energy: -389.393 where: short stacking energy: -165.319 Base-Backbone interact. energy: -0.296 local terms energy: -158.784307 where: bonds (distance) C4'-P energy: -29.928 bonds (distance) P-C4' energy: -22.640 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -42.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -542.321732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.321732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.321732 (E_RNA) where: Base-Base interactions energy: -380.207 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.733 local terms energy: -161.381676 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -20.748 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -519.779715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.779715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.779715 (E_RNA) where: Base-Base interactions energy: -367.106 where: short stacking energy: -161.039 Base-Backbone interact. energy: -0.052 local terms energy: -152.621484 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -31.810 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.760 tors. eta vs tors. theta energy: -43.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -460.640212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.640212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.640212 (E_RNA) where: Base-Base interactions energy: -303.971 where: short stacking energy: -137.201 Base-Backbone interact. energy: -0.810 local terms energy: -155.859854 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -33.006 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.933 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: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -335.072215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.072215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.072215 (E_RNA) where: Base-Base interactions energy: -213.773 where: short stacking energy: -102.469 Base-Backbone interact. energy: -0.466 local terms energy: -120.833597 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -19.334 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -24.691 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: 9, replica: 9 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -415.628371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.628371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.628371 (E_RNA) where: Base-Base interactions energy: -288.720 where: short stacking energy: -121.423 Base-Backbone interact. energy: -1.004 local terms energy: -125.905145 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -19.397 flat angles C4'-P-C4' energy: -33.700 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -32.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -251.616037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.616037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.616037 (E_RNA) where: Base-Base interactions energy: -153.853 where: short stacking energy: -70.200 Base-Backbone interact. energy: 0.198 local terms energy: -97.961344 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -29.681 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -16.232 tors. eta vs tors. theta energy: 0.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -619.992204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.992204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.992204 (E_RNA) where: Base-Base interactions energy: -444.964 where: short stacking energy: -181.446 Base-Backbone interact. energy: -0.404 local terms energy: -174.624385 where: bonds (distance) C4'-P energy: -30.015 bonds (distance) P-C4' energy: -35.983 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -51.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -568.281692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.281692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.281692 (E_RNA) where: Base-Base interactions energy: -393.715 where: short stacking energy: -176.205 Base-Backbone interact. energy: -1.552 local terms energy: -173.014262 where: bonds (distance) C4'-P energy: -34.061 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -35.352 flat angles P-C4'-P energy: -28.275 tors. eta vs tors. theta energy: -49.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -547.594665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.594665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594665 (E_RNA) where: Base-Base interactions energy: -379.828 where: short stacking energy: -164.228 Base-Backbone interact. energy: 0.899 local terms energy: -168.664904 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -46.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -554.102921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.102921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.102921 (E_RNA) where: Base-Base interactions energy: -383.920 where: short stacking energy: -166.339 Base-Backbone interact. energy: -1.058 local terms energy: -169.125202 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -30.549 flat angles C4'-P-C4' energy: -37.051 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -52.024 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: 4 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -525.233331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.233331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.233331 (E_RNA) where: Base-Base interactions energy: -369.272 where: short stacking energy: -155.653 Base-Backbone interact. energy: -0.292 local terms energy: -155.668981 where: bonds (distance) C4'-P energy: -31.322 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -30.431 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -44.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -520.535680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.535680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.535680 (E_RNA) where: Base-Base interactions energy: -373.188 where: short stacking energy: -165.098 Base-Backbone interact. energy: -0.006 local terms energy: -147.342255 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -33.048 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -462.671309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.671309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.671309 (E_RNA) where: Base-Base interactions energy: -313.453 where: short stacking energy: -127.256 Base-Backbone interact. energy: -0.287 local terms energy: -148.931010 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -24.921 flat angles C4'-P-C4' energy: -31.469 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -34.264 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: 482 Temperature: 1.250000 Total energy: -341.263672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.263672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.263672 (E_RNA) where: Base-Base interactions energy: -231.903 where: short stacking energy: -118.014 Base-Backbone interact. energy: -1.043 local terms energy: -108.317193 where: bonds (distance) C4'-P energy: -12.139 bonds (distance) P-C4' energy: -25.672 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -12.414 tors. eta vs tors. theta energy: -27.099 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: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -405.124234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.124234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.124234 (E_RNA) where: Base-Base interactions energy: -281.527 where: short stacking energy: -113.644 Base-Backbone interact. energy: 1.225 local terms energy: -124.823174 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -24.036 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -26.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -279.708939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.708939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.708939 (E_RNA) where: Base-Base interactions energy: -165.949 where: short stacking energy: -79.958 Base-Backbone interact. energy: -1.006 local terms energy: -112.753649 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -9.198 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)