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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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/1-e5eb3464/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/1-e5eb3464/inputs/seq.fa: 1 curr_seq: _AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: AGCCCGCGGCGUGCCUGCGCAGACAGGGGUGCAAGACAGGAAGC 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 44 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: 225 n_atoms_counter: 225 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 44.000000 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: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 1 Temperature: 1.350000 Total energy: -179.087555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.087555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.087555 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -171.605599 where: bonds (distance) C4'-P energy: -42.749 bonds (distance) P-C4' energy: -40.259 flat angles C4'-P-C4' energy: -32.306 flat angles P-C4'-P energy: -36.954 tors. eta vs tors. theta energy: -19.336 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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -277.695663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.695663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.695663 (E_RNA) where: Base-Base interactions energy: -123.679 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.032 local terms energy: -153.984529 where: bonds (distance) C4'-P energy: -35.220 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -34.410 flat angles P-C4'-P energy: -21.092 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -278.568764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.568764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.568764 (E_RNA) where: Base-Base interactions energy: -144.132 where: short stacking energy: -120.067 Base-Backbone interact. energy: -0.007 local terms energy: -134.430091 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -28.174 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -25.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -238.168785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.168785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.168785 (E_RNA) where: Base-Base interactions energy: -100.120 where: short stacking energy: -96.935 Base-Backbone interact. energy: -0.007 local terms energy: -138.041714 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -28.095 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -253.416576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.416576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.416576 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -91.353 Base-Backbone interact. energy: -0.508 local terms energy: -110.145378 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -17.921 tors. eta vs tors. theta energy: -14.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -205.311550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.311550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.311550 (E_RNA) where: Base-Base interactions energy: -88.729 where: short stacking energy: -79.211 Base-Backbone interact. energy: -0.112 local terms energy: -116.470350 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -21.788 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -21.850 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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -218.453303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.453303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.453303 (E_RNA) where: Base-Base interactions energy: -108.365 where: short stacking energy: -85.967 Base-Backbone interact. energy: -0.204 local terms energy: -109.884548 where: bonds (distance) C4'-P energy: -23.626 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -15.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -178.071929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.071929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.071929 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -170.589973 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -19.103 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -178.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.109171 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -170.627214 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -178.109171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.109171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.109171 (E_RNA) where: Base-Base interactions energy: -7.482 where: short stacking energy: -7.482 Base-Backbone interact. energy: -0.000 local terms energy: -170.627214 where: bonds (distance) C4'-P energy: -42.634 bonds (distance) P-C4' energy: -40.253 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -36.917 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -191.671047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.671047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.671047 (E_RNA) where: Base-Base interactions energy: -104.759 where: short stacking energy: -62.903 Base-Backbone interact. energy: -0.147 local terms energy: -86.765356 where: bonds (distance) C4'-P energy: -24.480 bonds (distance) P-C4' energy: -23.449 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -6.154 tors. eta vs tors. theta energy: -10.594 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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -283.388361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.388361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.388361 (E_RNA) where: Base-Base interactions energy: -144.178 where: short stacking energy: -124.990 Base-Backbone interact. energy: -0.018 local terms energy: -139.191887 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -27.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -270.239031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.239031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.239031 (E_RNA) where: Base-Base interactions energy: -135.463 where: short stacking energy: -116.041 Base-Backbone interact. energy: -0.192 local terms energy: -134.584124 where: bonds (distance) C4'-P energy: -24.134 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -29.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -333.654522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.654522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.654522 (E_RNA) where: Base-Base interactions energy: -208.470 where: short stacking energy: -98.139 Base-Backbone interact. energy: -0.317 local terms energy: -124.867337 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -31.078 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -20.987 tors. eta vs tors. theta energy: -20.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -356.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.292753 (E_RNA) where: Base-Base interactions energy: -229.781 where: short stacking energy: -112.191 Base-Backbone interact. energy: 1.558 local terms energy: -128.069399 where: bonds (distance) C4'-P energy: -28.941 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -28.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -267.761194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.761194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.761194 (E_RNA) where: Base-Base interactions energy: -153.400 where: short stacking energy: -91.673 Base-Backbone interact. energy: 0.050 local terms energy: -114.411549 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -17.357 tors. eta vs tors. theta energy: -16.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -194.493262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.493262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.493262 (E_RNA) where: Base-Base interactions energy: -87.316 where: short stacking energy: -73.720 Base-Backbone interact. energy: -0.810 local terms energy: -106.367660 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -20.827 flat angles P-C4'-P energy: -16.475 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -196.376373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.376373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.376373 (E_RNA) where: Base-Base interactions energy: -96.227 where: short stacking energy: -61.003 Base-Backbone interact. energy: -0.427 local terms energy: -99.722507 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -27.551 flat angles C4'-P-C4' energy: -21.537 flat angles P-C4'-P energy: -17.394 tors. eta vs tors. theta energy: -0.511 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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -169.164120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.164120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.164120 (E_RNA) where: Base-Base interactions energy: -71.604 where: short stacking energy: -57.751 Base-Backbone interact. energy: -0.569 local terms energy: -96.991161 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -14.526 tors. eta vs tors. theta energy: 1.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -159.893386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.893386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.893386 (E_RNA) where: Base-Base interactions energy: -68.596 where: short stacking energy: -61.286 Base-Backbone interact. energy: -0.544 local terms energy: -90.753058 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -20.810 flat angles P-C4'-P energy: -11.458 tors. eta vs tors. theta energy: -2.493 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: 3 Temperature: 1.350000 Total energy: -211.349006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.349006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.349006 (E_RNA) where: Base-Base interactions energy: -123.901 where: short stacking energy: -73.333 Base-Backbone interact. energy: -0.256 local terms energy: -87.192121 where: bonds (distance) C4'-P energy: -22.159 bonds (distance) P-C4' energy: -24.997 flat angles C4'-P-C4' energy: -22.981 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -3.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -341.036239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.036239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.036239 (E_RNA) where: Base-Base interactions energy: -203.233 where: short stacking energy: -121.644 Base-Backbone interact. energy: -0.550 local terms energy: -137.253093 where: bonds (distance) C4'-P energy: -31.843 bonds (distance) P-C4' energy: -29.225 flat angles C4'-P-C4' energy: -28.574 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -23.947 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: 2 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -277.979171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.979171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.979171 (E_RNA) where: Base-Base interactions energy: -153.331 where: short stacking energy: -116.226 Base-Backbone interact. energy: 2.466 local terms energy: -127.114153 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -26.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -395.815941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.815941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.815941 (E_RNA) where: Base-Base interactions energy: -257.233 where: short stacking energy: -129.621 Base-Backbone interact. energy: -0.726 local terms energy: -137.856478 where: bonds (distance) C4'-P energy: -27.644 bonds (distance) P-C4' energy: -32.917 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -5.350 tors. eta vs tors. theta energy: -40.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -351.335185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.335185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.335185 (E_RNA) where: Base-Base interactions energy: -223.566 where: short stacking energy: -115.503 Base-Backbone interact. energy: 0.590 local terms energy: -128.359292 where: bonds (distance) C4'-P energy: -20.045 bonds (distance) P-C4' energy: -31.527 flat angles C4'-P-C4' energy: -28.195 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -293.071919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.071919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.071919 (E_RNA) where: Base-Base interactions energy: -169.939 where: short stacking energy: -110.360 Base-Backbone interact. energy: 0.025 local terms energy: -123.158823 where: bonds (distance) C4'-P energy: -28.360 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -20.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -191.324523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.324523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.324523 (E_RNA) where: Base-Base interactions energy: -85.681 where: short stacking energy: -71.724 Base-Backbone interact. energy: -1.460 local terms energy: -104.182967 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -17.612 tors. eta vs tors. theta energy: -11.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -192.938254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.938254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.938254 (E_RNA) where: Base-Base interactions energy: -88.679 where: short stacking energy: -72.325 Base-Backbone interact. energy: -0.381 local terms energy: -103.878897 where: bonds (distance) C4'-P energy: -26.468 bonds (distance) P-C4' energy: -30.190 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -7.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -157.483236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.483236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.483236 (E_RNA) where: Base-Base interactions energy: -65.568 where: short stacking energy: -54.210 Base-Backbone interact. energy: -0.165 local terms energy: -91.750370 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -8.308 tors. eta vs tors. theta energy: -7.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -226.375135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.375135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.375135 (E_RNA) where: Base-Base interactions energy: -123.147 where: short stacking energy: -69.521 Base-Backbone interact. energy: 1.327 local terms energy: -104.555676 where: bonds (distance) C4'-P energy: -30.090 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -12.316 tors. eta vs tors. theta energy: -12.533 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: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -146.644992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.644992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.644992 (E_RNA) where: Base-Base interactions energy: -55.799 where: short stacking energy: -42.863 Base-Backbone interact. energy: 0.805 local terms energy: -91.651100 where: bonds (distance) C4'-P energy: -28.776 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -25.545 flat angles P-C4'-P energy: -9.844 tors. eta vs tors. theta energy: -0.126 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: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -354.462535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.462535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.462535 (E_RNA) where: Base-Base interactions energy: -208.315 where: short stacking energy: -128.286 Base-Backbone interact. energy: -1.779 local terms energy: -144.368191 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -33.739 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -25.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -423.970608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.970608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.970608 (E_RNA) where: Base-Base interactions energy: -270.168 where: short stacking energy: -139.743 Base-Backbone interact. energy: 1.383 local terms energy: -155.185669 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -31.804 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -332.146001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.146001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.146001 (E_RNA) where: Base-Base interactions energy: -212.357 where: short stacking energy: -111.197 Base-Backbone interact. energy: -1.905 local terms energy: -117.884493 where: bonds (distance) C4'-P energy: -28.557 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -23.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -315.035962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.035962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.035962 (E_RNA) where: Base-Base interactions energy: -190.666 where: short stacking energy: -111.122 Base-Backbone interact. energy: -1.346 local terms energy: -123.024249 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -34.075 flat angles C4'-P-C4' energy: -26.375 flat angles P-C4'-P energy: -11.187 tors. eta vs tors. theta energy: -22.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -348.327678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.327678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.327678 (E_RNA) where: Base-Base interactions energy: -232.371 where: short stacking energy: -111.534 Base-Backbone interact. energy: -0.325 local terms energy: -115.631555 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -31.933 flat angles C4'-P-C4' energy: -22.717 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -24.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -196.809077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.809077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809077 (E_RNA) where: Base-Base interactions energy: -89.993 where: short stacking energy: -83.827 Base-Backbone interact. energy: 0.299 local terms energy: -107.115076 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -10.319 tors. eta vs tors. theta energy: -13.332 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: 7 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -205.648257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.648257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.648257 (E_RNA) where: Base-Base interactions energy: -119.169 where: short stacking energy: -46.486 Base-Backbone interact. energy: 1.607 local terms energy: -88.086725 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -27.383 flat angles C4'-P-C4' energy: -21.268 flat angles P-C4'-P energy: -4.640 tors. eta vs tors. theta energy: -5.237 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: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -334.425757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.425757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.425757 (E_RNA) where: Base-Base interactions energy: -228.640 where: short stacking energy: -97.810 Base-Backbone interact. energy: -0.704 local terms energy: -105.082023 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -23.581 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -10.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -147.579812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.579812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.579812 (E_RNA) where: Base-Base interactions energy: -71.809 where: short stacking energy: -59.023 Base-Backbone interact. energy: 1.851 local terms energy: -77.621885 where: bonds (distance) C4'-P energy: -14.578 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -12.981 flat angles P-C4'-P energy: -12.233 tors. eta vs tors. theta energy: -7.993 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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -158.715703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.715703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.715703 (E_RNA) where: Base-Base interactions energy: -81.585 where: short stacking energy: -62.840 Base-Backbone interact. energy: -0.541 local terms energy: -76.590142 where: bonds (distance) C4'-P energy: -18.911 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -24.794 flat angles P-C4'-P energy: -4.841 tors. eta vs tors. theta energy: -7.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -428.359013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.359013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.359013 (E_RNA) where: Base-Base interactions energy: -278.839 where: short stacking energy: -134.902 Base-Backbone interact. energy: -2.553 local terms energy: -146.967062 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -36.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -327.048931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.048931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.048931 (E_RNA) where: Base-Base interactions energy: -193.866 where: short stacking energy: -114.740 Base-Backbone interact. energy: -1.391 local terms energy: -131.792040 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.768 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -25.412 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: 6 Temperature: 1.000000 Total energy: -373.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.014208 (E_RNA) where: Base-Base interactions energy: -239.463 where: short stacking energy: -115.643 Base-Backbone interact. energy: -2.345 local terms energy: -131.205922 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -16.686 tors. eta vs tors. theta energy: -17.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -315.399879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.399879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.399879 (E_RNA) where: Base-Base interactions energy: -186.941 where: short stacking energy: -96.285 Base-Backbone interact. energy: -0.328 local terms energy: -128.130647 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -16.127 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: 5, replica: 3 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -349.173680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.173680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.173680 (E_RNA) where: Base-Base interactions energy: -249.239 where: short stacking energy: -113.705 Base-Backbone interact. energy: 0.267 local terms energy: -100.201702 where: bonds (distance) C4'-P energy: -25.533 bonds (distance) P-C4' energy: -20.902 flat angles C4'-P-C4' energy: -29.571 flat angles P-C4'-P energy: -9.141 tors. eta vs tors. theta energy: -15.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -191.185437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.185437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.185437 (E_RNA) where: Base-Base interactions energy: -90.523 where: short stacking energy: -77.510 Base-Backbone interact. energy: 0.618 local terms energy: -101.280556 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -19.793 flat angles P-C4'-P energy: -14.075 tors. eta vs tors. theta energy: -20.645 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: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -362.932822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.932822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.932822 (E_RNA) where: Base-Base interactions energy: -249.469 where: short stacking energy: -111.640 Base-Backbone interact. energy: -0.430 local terms energy: -113.033658 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -27.602 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -12.240 tors. eta vs tors. theta energy: -23.769 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: 6 Temperature: 1.250000 Total energy: -244.361839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.361839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.361839 (E_RNA) where: Base-Base interactions energy: -142.029 where: short stacking energy: -66.030 Base-Backbone interact. energy: -1.169 local terms energy: -101.163696 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -24.823 flat angles P-C4'-P energy: -16.652 tors. eta vs tors. theta energy: -12.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -167.741220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.741220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.741220 (E_RNA) where: Base-Base interactions energy: -73.149 where: short stacking energy: -52.610 Base-Backbone interact. energy: -1.056 local terms energy: -93.535993 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -3.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -188.312269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.312269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.312269 (E_RNA) where: Base-Base interactions energy: -91.817 where: short stacking energy: -56.452 Base-Backbone interact. energy: 0.657 local terms energy: -97.152772 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -1.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -453.922903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.922903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.922903 (E_RNA) where: Base-Base interactions energy: -301.245 where: short stacking energy: -144.789 Base-Backbone interact. energy: -0.579 local terms energy: -152.098163 where: bonds (distance) C4'-P energy: -30.862 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -36.024 flat angles P-C4'-P energy: -19.284 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: 2, replica: 2 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -381.115203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.115203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.115203 (E_RNA) where: Base-Base interactions energy: -249.475 where: short stacking energy: -125.112 Base-Backbone interact. energy: -0.320 local terms energy: -131.320741 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -13.683 tors. eta vs tors. theta energy: -27.159 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: 1 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -346.397751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.397751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.397751 (E_RNA) where: Base-Base interactions energy: -219.209 where: short stacking energy: -121.671 Base-Backbone interact. energy: 0.375 local terms energy: -127.564312 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -22.474 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: 3 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -365.545240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.545240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.545240 (E_RNA) where: Base-Base interactions energy: -244.577 where: short stacking energy: -108.644 Base-Backbone interact. energy: -0.117 local terms energy: -120.851633 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -26.140 flat angles P-C4'-P energy: -11.499 tors. eta vs tors. theta energy: -25.824 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: 5 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -290.789026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.789026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.789026 (E_RNA) where: Base-Base interactions energy: -164.089 where: short stacking energy: -94.587 Base-Backbone interact. energy: -1.463 local terms energy: -125.237082 where: bonds (distance) C4'-P energy: -31.986 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -21.501 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: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -392.827391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.827391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.827391 (E_RNA) where: Base-Base interactions energy: -257.966 where: short stacking energy: -126.143 Base-Backbone interact. energy: -0.889 local terms energy: -133.972238 where: bonds (distance) C4'-P energy: -26.664 bonds (distance) P-C4' energy: -31.919 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -32.527 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: 7, replica: 6 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -210.551060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.551060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.551060 (E_RNA) where: Base-Base interactions energy: -104.411 where: short stacking energy: -85.803 Base-Backbone interact. energy: -0.184 local terms energy: -105.956046 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -19.986 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -14.737 tors. eta vs tors. theta energy: -15.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -262.277803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.277803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.277803 (E_RNA) where: Base-Base interactions energy: -156.613 where: short stacking energy: -82.045 Base-Backbone interact. energy: -0.203 local terms energy: -105.462002 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -26.159 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -15.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -189.501816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.501816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.501816 (E_RNA) where: Base-Base interactions energy: -100.212 where: short stacking energy: -53.804 Base-Backbone interact. energy: -0.560 local terms energy: -88.729935 where: bonds (distance) C4'-P energy: -22.785 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -23.256 flat angles P-C4'-P energy: -13.353 tors. eta vs tors. theta energy: 1.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -172.097806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.097806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.097806 (E_RNA) where: Base-Base interactions energy: -85.542 where: short stacking energy: -51.059 Base-Backbone interact. energy: 2.444 local terms energy: -89.000523 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: 6.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -461.552314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.552314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.552314 (E_RNA) where: Base-Base interactions energy: -312.293 where: short stacking energy: -142.193 Base-Backbone interact. energy: -0.335 local terms energy: -148.923708 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -30.967 flat angles P-C4'-P energy: -18.001 tors. eta vs tors. theta energy: -39.072 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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -381.976549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.976549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.976549 (E_RNA) where: Base-Base interactions energy: -251.361 where: short stacking energy: -124.521 Base-Backbone interact. energy: -0.370 local terms energy: -130.246293 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.115 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -14.727 tors. eta vs tors. theta energy: -28.264 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: 1 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -343.563148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.563148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.563148 (E_RNA) where: Base-Base interactions energy: -209.361 where: short stacking energy: -112.836 Base-Backbone interact. energy: -0.221 local terms energy: -133.980530 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -20.661 tors. eta vs tors. theta energy: -28.483 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: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -372.169696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.169696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.169696 (E_RNA) where: Base-Base interactions energy: -244.235 where: short stacking energy: -107.893 Base-Backbone interact. energy: 0.775 local terms energy: -128.709335 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -33.571 flat angles C4'-P-C4' energy: -30.299 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -20.844 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: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -409.053697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.053697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.053697 (E_RNA) where: Base-Base interactions energy: -269.354 where: short stacking energy: -128.095 Base-Backbone interact. energy: -0.633 local terms energy: -139.066922 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -21.816 tors. eta vs tors. theta energy: -30.056 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: 6, replica: 5 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -303.467797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.467797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.467797 (E_RNA) where: Base-Base interactions energy: -183.975 where: short stacking energy: -97.925 Base-Backbone interact. energy: -1.665 local terms energy: -117.827836 where: bonds (distance) C4'-P energy: -24.281 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -29.465 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -311.862663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.862663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.862663 (E_RNA) where: Base-Base interactions energy: -197.325 where: short stacking energy: -104.606 Base-Backbone interact. energy: -0.948 local terms energy: -113.589768 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -28.690 flat angles C4'-P-C4' energy: -30.350 flat angles P-C4'-P energy: -11.568 tors. eta vs tors. theta energy: -16.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -225.103976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.103976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.103976 (E_RNA) where: Base-Base interactions energy: -125.869 where: short stacking energy: -52.491 Base-Backbone interact. energy: -0.305 local terms energy: -98.930186 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -22.903 flat angles P-C4'-P energy: -14.277 tors. eta vs tors. theta energy: -3.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -209.197075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.197075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.197075 (E_RNA) where: Base-Base interactions energy: -114.023 where: short stacking energy: -69.796 Base-Backbone interact. energy: 1.703 local terms energy: -96.876469 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -15.072 tors. eta vs tors. theta energy: -6.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -159.578198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.578198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.578198 (E_RNA) where: Base-Base interactions energy: -65.032 where: short stacking energy: -63.332 Base-Backbone interact. energy: -0.083 local terms energy: -94.463094 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -19.685 flat angles P-C4'-P energy: -16.418 tors. eta vs tors. theta energy: -11.135 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: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -459.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.816702 (E_RNA) where: Base-Base interactions energy: -309.622 where: short stacking energy: -144.523 Base-Backbone interact. energy: -0.221 local terms energy: -149.973705 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -37.816 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: 9 Temperature: 0.950000 Total energy: -378.397005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.397005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.397005 (E_RNA) where: Base-Base interactions energy: -245.116 where: short stacking energy: -123.696 Base-Backbone interact. energy: 0.125 local terms energy: -133.405867 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -27.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -322.308522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.308522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.308522 (E_RNA) where: Base-Base interactions energy: -192.605 where: short stacking energy: -117.790 Base-Backbone interact. energy: 0.923 local terms energy: -130.626160 where: bonds (distance) C4'-P energy: -34.008 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -28.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -408.562066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.562066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.562066 (E_RNA) where: Base-Base interactions energy: -273.435 where: short stacking energy: -126.298 Base-Backbone interact. energy: -1.110 local terms energy: -134.016708 where: bonds (distance) C4'-P energy: -26.431 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -30.320 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -29.582 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: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -363.696856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.696856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.696856 (E_RNA) where: Base-Base interactions energy: -238.991 where: short stacking energy: -99.443 Base-Backbone interact. energy: -0.153 local terms energy: -124.552516 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -18.542 tors. eta vs tors. theta energy: -18.932 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: 7 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -311.131731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.131731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.131731 (E_RNA) where: Base-Base interactions energy: -199.020 where: short stacking energy: -100.522 Base-Backbone interact. energy: -0.679 local terms energy: -111.432784 where: bonds (distance) C4'-P energy: -22.025 bonds (distance) P-C4' energy: -31.125 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -15.801 tors. eta vs tors. theta energy: -13.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -255.906464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.906464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.906464 (E_RNA) where: Base-Base interactions energy: -141.697 where: short stacking energy: -82.099 Base-Backbone interact. energy: 0.188 local terms energy: -114.396708 where: bonds (distance) C4'-P energy: -28.119 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -24.941 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -12.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -231.723146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.723146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723146 (E_RNA) where: Base-Base interactions energy: -129.265 where: short stacking energy: -65.820 Base-Backbone interact. energy: -0.033 local terms energy: -102.424926 where: bonds (distance) C4'-P energy: -22.548 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -7.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -210.812654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.812654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.812654 (E_RNA) where: Base-Base interactions energy: -126.067 where: short stacking energy: -70.609 Base-Backbone interact. energy: -1.158 local terms energy: -83.587544 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -17.317 flat angles P-C4'-P energy: -13.508 tors. eta vs tors. theta energy: -2.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -169.172892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.172892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.172892 (E_RNA) where: Base-Base interactions energy: -90.518 where: short stacking energy: -38.985 Base-Backbone interact. energy: -0.358 local terms energy: -78.296220 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -16.732 tors. eta vs tors. theta energy: 1.764 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: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -462.758464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.758464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.758464 (E_RNA) where: Base-Base interactions energy: -308.512 where: short stacking energy: -154.451 Base-Backbone interact. energy: -1.151 local terms energy: -153.095535 where: bonds (distance) C4'-P energy: -31.079 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -373.384228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.384228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.384228 (E_RNA) where: Base-Base interactions energy: -249.157 where: short stacking energy: -98.950 Base-Backbone interact. energy: -1.913 local terms energy: -122.313504 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -23.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -427.386939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.386939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.386939 (E_RNA) where: Base-Base interactions energy: -285.546 where: short stacking energy: -125.984 Base-Backbone interact. energy: -0.172 local terms energy: -141.669427 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -31.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -321.987585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.987585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.987585 (E_RNA) where: Base-Base interactions energy: -204.110 where: short stacking energy: -110.198 Base-Backbone interact. energy: -0.158 local terms energy: -117.720058 where: bonds (distance) C4'-P energy: -22.618 bonds (distance) P-C4' energy: -26.020 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.866 tors. eta vs tors. theta energy: -23.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -332.300030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.300030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.300030 (E_RNA) where: Base-Base interactions energy: -201.022 where: short stacking energy: -94.308 Base-Backbone interact. energy: -2.297 local terms energy: -128.980876 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -26.275 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -385.065036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.065036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.065036 (E_RNA) where: Base-Base interactions energy: -259.605 where: short stacking energy: -122.684 Base-Backbone interact. energy: -1.116 local terms energy: -124.343658 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -27.156 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -261.261645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.261645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.261645 (E_RNA) where: Base-Base interactions energy: -150.930 where: short stacking energy: -83.673 Base-Backbone interact. energy: -0.378 local terms energy: -109.954414 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -26.371 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -12.653 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: 6 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -259.387997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.387997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.387997 (E_RNA) where: Base-Base interactions energy: -157.396 where: short stacking energy: -68.478 Base-Backbone interact. energy: -0.719 local terms energy: -101.272502 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -29.528 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -19.092 tors. eta vs tors. theta energy: -6.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -168.794294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.794294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.794294 (E_RNA) where: Base-Base interactions energy: -70.997 where: short stacking energy: -52.121 Base-Backbone interact. energy: 2.117 local terms energy: -99.914829 where: bonds (distance) C4'-P energy: -27.114 bonds (distance) P-C4' energy: -20.072 flat angles C4'-P-C4' energy: -23.106 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -160.377880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.377880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.377880 (E_RNA) where: Base-Base interactions energy: -61.803 where: short stacking energy: -48.224 Base-Backbone interact. energy: -0.983 local terms energy: -97.592177 where: bonds (distance) C4'-P energy: -29.003 bonds (distance) P-C4' energy: -30.982 flat angles C4'-P-C4' energy: -23.763 flat angles P-C4'-P energy: -7.083 tors. eta vs tors. theta energy: -6.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -469.873977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.873977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.873977 (E_RNA) where: Base-Base interactions energy: -319.843 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.458 local terms energy: -149.573067 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -38.293 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: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -434.173483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.173483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.173483 (E_RNA) where: Base-Base interactions energy: -284.047 where: short stacking energy: -130.682 Base-Backbone interact. energy: -2.036 local terms energy: -148.090449 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -31.472 flat angles C4'-P-C4' energy: -35.437 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -30.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -372.962841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.962841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.962841 (E_RNA) where: Base-Base interactions energy: -253.306 where: short stacking energy: -108.779 Base-Backbone interact. energy: -1.657 local terms energy: -118.000042 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -23.959 flat angles P-C4'-P energy: -20.393 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: 4, replica: 7 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -331.438847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.438847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.438847 (E_RNA) where: Base-Base interactions energy: -199.553 where: short stacking energy: -99.684 Base-Backbone interact. energy: -0.613 local terms energy: -131.273246 where: bonds (distance) C4'-P energy: -33.629 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -14.236 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -327.931369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.931369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.931369 (E_RNA) where: Base-Base interactions energy: -197.020 where: short stacking energy: -108.236 Base-Backbone interact. energy: -1.126 local terms energy: -129.785579 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -31.672 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -11.636 tors. eta vs tors. theta energy: -26.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -374.227864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.227864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.227864 (E_RNA) where: Base-Base interactions energy: -252.429 where: short stacking energy: -108.566 Base-Backbone interact. energy: -0.295 local terms energy: -121.503415 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.397 flat angles C4'-P-C4' energy: -34.876 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -18.885 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: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -270.606325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.606325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.606325 (E_RNA) where: Base-Base interactions energy: -164.816 where: short stacking energy: -76.386 Base-Backbone interact. energy: -2.256 local terms energy: -103.534575 where: bonds (distance) C4'-P energy: -27.329 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -25.097 flat angles P-C4'-P energy: -12.272 tors. eta vs tors. theta energy: -12.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -251.699292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.699292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.699292 (E_RNA) where: Base-Base interactions energy: -147.588 where: short stacking energy: -82.191 Base-Backbone interact. energy: 1.674 local terms energy: -105.784986 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -21.172 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -10.819 tors. eta vs tors. theta energy: -17.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -186.334868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.334868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.334868 (E_RNA) where: Base-Base interactions energy: -91.052 where: short stacking energy: -63.022 Base-Backbone interact. energy: -0.424 local terms energy: -94.858544 where: bonds (distance) C4'-P energy: -21.984 bonds (distance) P-C4' energy: -22.062 flat angles C4'-P-C4' energy: -27.835 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -7.111 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -151.046962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.046962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.046962 (E_RNA) where: Base-Base interactions energy: -51.770 where: short stacking energy: -49.146 Base-Backbone interact. energy: -0.180 local terms energy: -99.096716 where: bonds (distance) C4'-P energy: -22.305 bonds (distance) P-C4' energy: -26.590 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -25.291 tors. eta vs tors. theta energy: 4.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -455.665736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.665736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.665736 (E_RNA) where: Base-Base interactions energy: -305.195 where: short stacking energy: -152.127 Base-Backbone interact. energy: 0.803 local terms energy: -151.274175 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -452.064277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.064277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.064277 (E_RNA) where: Base-Base interactions energy: -309.119 where: short stacking energy: -133.854 Base-Backbone interact. energy: -0.735 local terms energy: -142.209745 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -27.637 flat angles P-C4'-P energy: -19.674 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -374.089445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.089445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.089445 (E_RNA) where: Base-Base interactions energy: -255.567 where: short stacking energy: -108.748 Base-Backbone interact. energy: -2.283 local terms energy: -116.240028 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -21.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -366.587492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.587492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.587492 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -123.718 Base-Backbone interact. energy: 0.852 local terms energy: -123.354585 where: bonds (distance) C4'-P energy: -25.103 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -26.377 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -27.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -390.049439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.049439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.049439 (E_RNA) where: Base-Base interactions energy: -253.704 where: short stacking energy: -117.585 Base-Backbone interact. energy: -0.383 local terms energy: -135.962429 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.858 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -29.245 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: 6, replica: 1 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -291.959011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.959011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.959011 (E_RNA) where: Base-Base interactions energy: -186.038 where: short stacking energy: -99.770 Base-Backbone interact. energy: -0.647 local terms energy: -105.274100 where: bonds (distance) C4'-P energy: -24.336 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -16.003 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -21.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -261.643566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.643566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.643566 (E_RNA) where: Base-Base interactions energy: -159.454 where: short stacking energy: -72.711 Base-Backbone interact. energy: 0.843 local terms energy: -103.032341 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -327.033767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.033767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.033767 (E_RNA) where: Base-Base interactions energy: -205.788 where: short stacking energy: -88.378 Base-Backbone interact. energy: -0.630 local terms energy: -120.616134 where: bonds (distance) C4'-P energy: -25.003 bonds (distance) P-C4' energy: -32.007 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -17.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -226.808599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.808599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.808599 (E_RNA) where: Base-Base interactions energy: -119.106 where: short stacking energy: -70.660 Base-Backbone interact. energy: 1.162 local terms energy: -108.864832 where: bonds (distance) C4'-P energy: -32.409 bonds (distance) P-C4' energy: -22.296 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -18.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -134.556109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.556109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.556109 (E_RNA) where: Base-Base interactions energy: -58.175 where: short stacking energy: -53.434 Base-Backbone interact. energy: 2.563 local terms energy: -78.944203 where: bonds (distance) C4'-P energy: -17.211 bonds (distance) P-C4' energy: -21.646 flat angles C4'-P-C4' energy: -21.635 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: -4.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -456.795288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.795288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.795288 (E_RNA) where: Base-Base interactions energy: -304.484 where: short stacking energy: -143.202 Base-Backbone interact. energy: -1.904 local terms energy: -150.407331 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -36.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -434.540756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.540756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.540756 (E_RNA) where: Base-Base interactions energy: -301.834 where: short stacking energy: -136.948 Base-Backbone interact. energy: 1.350 local terms energy: -134.057090 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -35.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -362.926208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.926208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.926208 (E_RNA) where: Base-Base interactions energy: -234.455 where: short stacking energy: -114.744 Base-Backbone interact. energy: -2.738 local terms energy: -125.733367 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -31.605 flat angles C4'-P-C4' energy: -26.193 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -24.773 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: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -401.892911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.892911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.892911 (E_RNA) where: Base-Base interactions energy: -270.733 where: short stacking energy: -118.541 Base-Backbone interact. energy: -0.961 local terms energy: -130.198933 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -28.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -356.857011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.857011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.857011 (E_RNA) where: Base-Base interactions energy: -231.379 where: short stacking energy: -110.973 Base-Backbone interact. energy: -1.491 local terms energy: -123.986596 where: bonds (distance) C4'-P energy: -25.579 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -22.617 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: 13 Temperature: 1.150000 Total energy: -305.820192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.820192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.820192 (E_RNA) where: Base-Base interactions energy: -179.911 where: short stacking energy: -104.970 Base-Backbone interact. energy: -0.008 local terms energy: -125.901501 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -23.589 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -27.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -239.356203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.356203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.356203 (E_RNA) where: Base-Base interactions energy: -130.788 where: short stacking energy: -78.582 Base-Backbone interact. energy: -0.093 local terms energy: -108.475820 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -12.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -312.722039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.722039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.722039 (E_RNA) where: Base-Base interactions energy: -202.675 where: short stacking energy: -94.386 Base-Backbone interact. energy: 0.304 local terms energy: -110.350701 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -13.887 tors. eta vs tors. theta energy: -19.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -253.539929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.539929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.539929 (E_RNA) where: Base-Base interactions energy: -144.832 where: short stacking energy: -70.002 Base-Backbone interact. energy: -0.438 local terms energy: -108.270069 where: bonds (distance) C4'-P energy: -27.040 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -28.499 flat angles P-C4'-P energy: -12.004 tors. eta vs tors. theta energy: -13.348 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: 8 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -144.090181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.090181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.090181 (E_RNA) where: Base-Base interactions energy: -44.904 where: short stacking energy: -40.596 Base-Backbone interact. energy: -1.015 local terms energy: -98.171723 where: bonds (distance) C4'-P energy: -35.014 bonds (distance) P-C4' energy: -23.055 flat angles C4'-P-C4' energy: -21.335 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -2.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -463.374789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.374789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.374789 (E_RNA) where: Base-Base interactions energy: -308.145 where: short stacking energy: -153.182 Base-Backbone interact. energy: -2.027 local terms energy: -153.203617 where: bonds (distance) C4'-P energy: -28.434 bonds (distance) P-C4' energy: -29.689 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -444.200149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.200149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.200149 (E_RNA) where: Base-Base interactions energy: -299.638 where: short stacking energy: -141.016 Base-Backbone interact. energy: 0.503 local terms energy: -145.064921 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -39.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -418.466494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.466494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.466494 (E_RNA) where: Base-Base interactions energy: -281.514 where: short stacking energy: -123.090 Base-Backbone interact. energy: -1.398 local terms energy: -135.554281 where: bonds (distance) C4'-P energy: -26.524 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -34.813 flat angles P-C4'-P energy: -19.493 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: 4, replica: 2 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -356.459008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.459008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.459008 (E_RNA) where: Base-Base interactions energy: -231.200 where: short stacking energy: -108.289 Base-Backbone interact. energy: -2.590 local terms energy: -122.668858 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -26.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -350.903210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.903210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.903210 (E_RNA) where: Base-Base interactions energy: -230.579 where: short stacking energy: -109.825 Base-Backbone interact. energy: -0.362 local terms energy: -119.962357 where: bonds (distance) C4'-P energy: -26.314 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -22.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -297.668960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.668960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.668960 (E_RNA) where: Base-Base interactions energy: -193.361 where: short stacking energy: -106.632 Base-Backbone interact. energy: -1.825 local terms energy: -102.483027 where: bonds (distance) C4'-P energy: -17.711 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -21.413 flat angles P-C4'-P energy: -9.591 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: 7, replica: 5 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -342.104447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.104447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.104447 (E_RNA) where: Base-Base interactions energy: -232.237 where: short stacking energy: -94.091 Base-Backbone interact. energy: 1.234 local terms energy: -111.101537 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.137 flat angles C4'-P-C4' energy: -29.239 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -17.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -221.367703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.367703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.367703 (E_RNA) where: Base-Base interactions energy: -133.149 where: short stacking energy: -58.131 Base-Backbone interact. energy: -0.727 local terms energy: -87.491485 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -21.152 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -5.917 tors. eta vs tors. theta energy: -9.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -234.272227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.272227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.272227 (E_RNA) where: Base-Base interactions energy: -128.473 where: short stacking energy: -70.798 Base-Backbone interact. energy: -0.900 local terms energy: -104.899514 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.128 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -16.267 tors. eta vs tors. theta energy: -5.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -200.618408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.618408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.618408 (E_RNA) where: Base-Base interactions energy: -118.671 where: short stacking energy: -57.991 Base-Backbone interact. energy: -1.261 local terms energy: -80.686899 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -26.732 flat angles C4'-P-C4' energy: -13.005 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -0.482 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -467.215034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.215034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.215034 (E_RNA) where: Base-Base interactions energy: -313.297 where: short stacking energy: -149.962 Base-Backbone interact. energy: -0.510 local terms energy: -153.408000 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -32.614 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -44.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -436.993805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.993805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.993805 (E_RNA) where: Base-Base interactions energy: -292.434 where: short stacking energy: -135.285 Base-Backbone interact. energy: -0.912 local terms energy: -143.648057 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -22.955 tors. eta vs tors. theta energy: -33.882 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: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -408.342251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.342251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.342251 (E_RNA) where: Base-Base interactions energy: -262.867 where: short stacking energy: -127.454 Base-Backbone interact. energy: -0.124 local terms energy: -145.350750 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -32.429 flat angles C4'-P-C4' energy: -32.225 flat angles P-C4'-P energy: -21.631 tors. eta vs tors. theta energy: -30.656 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: 15 Temperature: 1.050000 Total energy: -350.271945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.271945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.271945 (E_RNA) where: Base-Base interactions energy: -236.377 where: short stacking energy: -112.406 Base-Backbone interact. energy: -0.672 local terms energy: -113.222236 where: bonds (distance) C4'-P energy: -23.835 bonds (distance) P-C4' energy: -26.323 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -17.337 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -351.195475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.195475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.195475 (E_RNA) where: Base-Base interactions energy: -228.104 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.487 local terms energy: -122.604253 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.926 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -21.136 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: 15 Temperature: 1.150000 Total energy: -362.979074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.979074 (E_RNA) where: Base-Base interactions energy: -236.596 where: short stacking energy: -105.826 Base-Backbone interact. energy: -0.281 local terms energy: -126.102094 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -29.244 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -23.710 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: 15 Temperature: 1.200000 Total energy: -255.064185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.064185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.064185 (E_RNA) where: Base-Base interactions energy: -147.194 where: short stacking energy: -74.552 Base-Backbone interact. energy: -0.229 local terms energy: -107.641504 where: bonds (distance) C4'-P energy: -28.451 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -6.609 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: 15 Temperature: 1.250000 Total energy: -222.592829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.592829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.592829 (E_RNA) where: Base-Base interactions energy: -117.731 where: short stacking energy: -68.803 Base-Backbone interact. energy: -0.447 local terms energy: -104.415047 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -20.972 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: -14.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -221.920923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.920923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.920923 (E_RNA) where: Base-Base interactions energy: -114.654 where: short stacking energy: -70.363 Base-Backbone interact. energy: -0.816 local terms energy: -106.450243 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -29.300 flat angles C4'-P-C4' energy: -19.420 flat angles P-C4'-P energy: -19.422 tors. eta vs tors. theta energy: -12.214 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: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -205.439544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.439544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.439544 (E_RNA) where: Base-Base interactions energy: -122.540 where: short stacking energy: -54.554 Base-Backbone interact. energy: -0.421 local terms energy: -82.478182 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -24.815 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: 0.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -462.698841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.698841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.698841 (E_RNA) where: Base-Base interactions energy: -313.161 where: short stacking energy: -140.632 Base-Backbone interact. energy: 0.295 local terms energy: -149.833329 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -32.298 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -35.193 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -415.855838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.855838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.855838 (E_RNA) where: Base-Base interactions energy: -278.919 where: short stacking energy: -129.522 Base-Backbone interact. energy: 0.205 local terms energy: -137.142220 where: bonds (distance) C4'-P energy: -28.442 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -32.935 flat angles P-C4'-P energy: -17.856 tors. eta vs tors. theta energy: -31.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -397.955846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.955846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.955846 (E_RNA) where: Base-Base interactions energy: -272.363 where: short stacking energy: -125.762 Base-Backbone interact. energy: -0.193 local terms energy: -125.399749 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -24.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -376.287351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.287351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.287351 (E_RNA) where: Base-Base interactions energy: -257.497 where: short stacking energy: -109.113 Base-Backbone interact. energy: -1.565 local terms energy: -117.225380 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -21.775 flat angles C4'-P-C4' energy: -28.738 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -23.483 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: 5 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -363.508197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.508197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.508197 (E_RNA) where: Base-Base interactions energy: -227.715 where: short stacking energy: -100.197 Base-Backbone interact. energy: -1.218 local terms energy: -134.574744 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -23.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -363.204068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.204068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.204068 (E_RNA) where: Base-Base interactions energy: -241.840 where: short stacking energy: -119.128 Base-Backbone interact. energy: -0.574 local terms energy: -120.789871 where: bonds (distance) C4'-P energy: -29.166 bonds (distance) P-C4' energy: -21.203 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -26.162 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -257.381617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.381617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.381617 (E_RNA) where: Base-Base interactions energy: -149.090 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.805 local terms energy: -107.486030 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -21.633 flat angles C4'-P-C4' energy: -24.967 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -227.058374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.058374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.058374 (E_RNA) where: Base-Base interactions energy: -123.459 where: short stacking energy: -70.615 Base-Backbone interact. energy: 0.269 local terms energy: -103.868567 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -24.747 flat angles P-C4'-P energy: -18.807 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -285.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.484070 (E_RNA) where: Base-Base interactions energy: -189.245 where: short stacking energy: -90.753 Base-Backbone interact. energy: -1.168 local terms energy: -95.071115 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -21.710 flat angles P-C4'-P energy: -5.871 tors. eta vs tors. theta energy: -18.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -194.529350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.529350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.529350 (E_RNA) where: Base-Base interactions energy: -93.180 where: short stacking energy: -56.952 Base-Backbone interact. energy: 0.398 local terms energy: -101.747611 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -20.217 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -7.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -461.688026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.688026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.688026 (E_RNA) where: Base-Base interactions energy: -314.136 where: short stacking energy: -144.943 Base-Backbone interact. energy: -1.191 local terms energy: -146.360995 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -21.390 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -430.502151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.502151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.502151 (E_RNA) where: Base-Base interactions energy: -289.534 where: short stacking energy: -133.372 Base-Backbone interact. energy: -0.250 local terms energy: -140.718499 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.038 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: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -400.038496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.038496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.038496 (E_RNA) where: Base-Base interactions energy: -265.065 where: short stacking energy: -132.879 Base-Backbone interact. energy: 0.617 local terms energy: -135.590050 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -30.936 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -387.781143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.781143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.781143 (E_RNA) where: Base-Base interactions energy: -265.623 where: short stacking energy: -120.741 Base-Backbone interact. energy: 0.698 local terms energy: -122.856023 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -33.953 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -13.550 tors. eta vs tors. theta energy: -28.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -373.199790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.199790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.199790 (E_RNA) where: Base-Base interactions energy: -251.726 where: short stacking energy: -103.714 Base-Backbone interact. energy: 4.786 local terms energy: -126.259183 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -33.773 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -16.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -327.829122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.829122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.829122 (E_RNA) where: Base-Base interactions energy: -209.649 where: short stacking energy: -104.720 Base-Backbone interact. energy: -1.355 local terms energy: -116.825472 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -30.209 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -23.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -254.830584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.830584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.830584 (E_RNA) where: Base-Base interactions energy: -151.453 where: short stacking energy: -85.547 Base-Backbone interact. energy: -0.368 local terms energy: -103.010036 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -15.203 tors. eta vs tors. theta energy: -9.759 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: 8 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -298.492773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.492773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.492773 (E_RNA) where: Base-Base interactions energy: -176.915 where: short stacking energy: -82.785 Base-Backbone interact. energy: 1.167 local terms energy: -122.743895 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -20.870 tors. eta vs tors. theta energy: -17.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -236.162431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.162431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.162431 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -62.003 Base-Backbone interact. energy: 0.040 local terms energy: -91.305647 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -25.965 flat angles C4'-P-C4' energy: -26.294 flat angles P-C4'-P energy: -12.292 tors. eta vs tors. theta energy: -7.308 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -155.285616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.285616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.285616 (E_RNA) where: Base-Base interactions energy: -66.589 where: short stacking energy: -42.696 Base-Backbone interact. energy: 1.794 local terms energy: -90.490514 where: bonds (distance) C4'-P energy: -25.377 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -22.983 flat angles P-C4'-P energy: -10.196 tors. eta vs tors. theta energy: -7.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -477.402151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.402151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.402151 (E_RNA) where: Base-Base interactions energy: -324.332 where: short stacking energy: -144.281 Base-Backbone interact. energy: -0.598 local terms energy: -152.472079 where: bonds (distance) C4'-P energy: -30.312 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -39.346 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: 3 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -415.713990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.713990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.713990 (E_RNA) where: Base-Base interactions energy: -287.748 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.407 local terms energy: -127.559669 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -26.893 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -28.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -397.294077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.294077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.294077 (E_RNA) where: Base-Base interactions energy: -266.003 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.166 local terms energy: -131.125164 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -34.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -376.068226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.068226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.068226 (E_RNA) where: Base-Base interactions energy: -243.005 where: short stacking energy: -118.678 Base-Backbone interact. energy: -0.284 local terms energy: -132.779840 where: bonds (distance) C4'-P energy: -30.236 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -32.479 flat angles P-C4'-P energy: -12.523 tors. eta vs tors. theta energy: -27.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -368.854049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.854049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.854049 (E_RNA) where: Base-Base interactions energy: -244.578 where: short stacking energy: -103.158 Base-Backbone interact. energy: -1.876 local terms energy: -122.399170 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -21.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -346.367166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.367166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.367166 (E_RNA) where: Base-Base interactions energy: -222.180 where: short stacking energy: -106.051 Base-Backbone interact. energy: 1.369 local terms energy: -125.556789 where: bonds (distance) C4'-P energy: -32.148 bonds (distance) P-C4' energy: -28.600 flat angles C4'-P-C4' energy: -25.915 flat angles P-C4'-P energy: -19.129 tors. eta vs tors. theta energy: -19.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -319.328741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.328741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.328741 (E_RNA) where: Base-Base interactions energy: -201.636 where: short stacking energy: -101.513 Base-Backbone interact. energy: -0.271 local terms energy: -117.422170 where: bonds (distance) C4'-P energy: -27.065 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -16.033 tors. eta vs tors. theta energy: -14.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -254.830945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.830945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.830945 (E_RNA) where: Base-Base interactions energy: -150.652 where: short stacking energy: -82.506 Base-Backbone interact. energy: -0.315 local terms energy: -103.863807 where: bonds (distance) C4'-P energy: -20.264 bonds (distance) P-C4' energy: -23.927 flat angles C4'-P-C4' energy: -24.053 flat angles P-C4'-P energy: -17.745 tors. eta vs tors. theta energy: -17.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -209.976443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.976443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.976443 (E_RNA) where: Base-Base interactions energy: -124.763 where: short stacking energy: -74.713 Base-Backbone interact. energy: -0.279 local terms energy: -84.933771 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -17.744 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -9.705 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: 6 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -137.812717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.812717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.812717 (E_RNA) where: Base-Base interactions energy: -53.056 where: short stacking energy: -43.342 Base-Backbone interact. energy: -0.322 local terms energy: -84.434732 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -9.925 tors. eta vs tors. theta energy: 1.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -485.018782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.018782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.018782 (E_RNA) where: Base-Base interactions energy: -325.186 where: short stacking energy: -147.312 Base-Backbone interact. energy: -0.596 local terms energy: -159.237380 where: bonds (distance) C4'-P energy: -28.501 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -45.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -432.177560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.177560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.177560 (E_RNA) where: Base-Base interactions energy: -293.311 where: short stacking energy: -139.175 Base-Backbone interact. energy: -0.203 local terms energy: -138.663845 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -35.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -405.857202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.857202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.857202 (E_RNA) where: Base-Base interactions energy: -263.790 where: short stacking energy: -130.102 Base-Backbone interact. energy: -2.058 local terms energy: -140.008748 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -28.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -390.224935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.224935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.224935 (E_RNA) where: Base-Base interactions energy: -258.782 where: short stacking energy: -113.796 Base-Backbone interact. energy: -0.922 local terms energy: -130.521006 where: bonds (distance) C4'-P energy: -28.709 bonds (distance) P-C4' energy: -32.012 flat angles C4'-P-C4' energy: -22.267 flat angles P-C4'-P energy: -23.435 tors. eta vs tors. theta energy: -24.099 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: 5 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -367.354966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.354966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.354966 (E_RNA) where: Base-Base interactions energy: -255.814 where: short stacking energy: -106.688 Base-Backbone interact. energy: 0.284 local terms energy: -111.824763 where: bonds (distance) C4'-P energy: -25.417 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.281 tors. eta vs tors. theta energy: -23.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -364.766403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.766403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.766403 (E_RNA) where: Base-Base interactions energy: -238.117 where: short stacking energy: -114.731 Base-Backbone interact. energy: -0.921 local terms energy: -125.728690 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -18.009 tors. eta vs tors. theta energy: -21.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -349.753152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.753152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.753152 (E_RNA) where: Base-Base interactions energy: -230.374 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.417 local terms energy: -118.961984 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -15.601 tors. eta vs tors. theta energy: -22.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -229.452142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.452142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.452142 (E_RNA) where: Base-Base interactions energy: -136.061 where: short stacking energy: -72.380 Base-Backbone interact. energy: -0.799 local terms energy: -92.591803 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -21.260 flat angles C4'-P-C4' energy: -22.689 flat angles P-C4'-P energy: -13.426 tors. eta vs tors. theta energy: -10.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -283.894147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.894147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.894147 (E_RNA) where: Base-Base interactions energy: -183.104 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.420 local terms energy: -100.370284 where: bonds (distance) C4'-P energy: -23.809 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -10.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -148.101214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.101214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.101214 (E_RNA) where: Base-Base interactions energy: -59.835 where: short stacking energy: -42.149 Base-Backbone interact. energy: -0.620 local terms energy: -87.646421 where: bonds (distance) C4'-P energy: -19.869 bonds (distance) P-C4' energy: -27.641 flat angles C4'-P-C4' energy: -16.795 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -1.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -481.913450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.913450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.913450 (E_RNA) where: Base-Base interactions energy: -325.925 where: short stacking energy: -148.143 Base-Backbone interact. energy: -0.292 local terms energy: -155.695609 where: bonds (distance) C4'-P energy: -32.181 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -38.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -418.464858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.464858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.464858 (E_RNA) where: Base-Base interactions energy: -279.308 where: short stacking energy: -124.890 Base-Backbone interact. energy: -0.397 local terms energy: -138.759957 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -32.108 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -32.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -395.745337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.745337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.745337 (E_RNA) where: Base-Base interactions energy: -268.844 where: short stacking energy: -103.588 Base-Backbone interact. energy: -1.304 local terms energy: -125.597506 where: bonds (distance) C4'-P energy: -29.528 bonds (distance) P-C4' energy: -33.211 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -19.148 tors. eta vs tors. theta energy: -14.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -383.778308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.778308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.778308 (E_RNA) where: Base-Base interactions energy: -259.237 where: short stacking energy: -119.152 Base-Backbone interact. energy: -0.588 local terms energy: -123.954064 where: bonds (distance) C4'-P energy: -21.869 bonds (distance) P-C4' energy: -31.675 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -22.736 tors. eta vs tors. theta energy: -21.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -376.354831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.354831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.354831 (E_RNA) where: Base-Base interactions energy: -244.461 where: short stacking energy: -119.418 Base-Backbone interact. energy: 0.598 local terms energy: -132.491642 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -14.675 tors. eta vs tors. theta energy: -30.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -350.065403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.065403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.065403 (E_RNA) where: Base-Base interactions energy: -229.526 where: short stacking energy: -105.160 Base-Backbone interact. energy: -0.078 local terms energy: -120.461757 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -24.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -349.052899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.052899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.052899 (E_RNA) where: Base-Base interactions energy: -219.998 where: short stacking energy: -106.542 Base-Backbone interact. energy: -0.876 local terms energy: -128.178505 where: bonds (distance) C4'-P energy: -31.473 bonds (distance) P-C4' energy: -24.563 flat angles C4'-P-C4' energy: -24.610 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -29.604 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: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -248.513715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.513715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.513715 (E_RNA) where: Base-Base interactions energy: -140.926 where: short stacking energy: -77.171 Base-Backbone interact. energy: -0.531 local terms energy: -107.057497 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -24.356 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -11.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -290.685951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.685951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.685951 (E_RNA) where: Base-Base interactions energy: -189.880 where: short stacking energy: -80.093 Base-Backbone interact. energy: -1.527 local terms energy: -99.278584 where: bonds (distance) C4'-P energy: -15.607 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -16.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -154.374408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.374408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.374408 (E_RNA) where: Base-Base interactions energy: -60.098 where: short stacking energy: -48.703 Base-Backbone interact. energy: -0.473 local terms energy: -93.803345 where: bonds (distance) C4'-P energy: -18.570 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -22.949 flat angles P-C4'-P energy: -12.965 tors. eta vs tors. theta energy: -10.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -497.177683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.177683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.177683 (E_RNA) where: Base-Base interactions energy: -337.019 where: short stacking energy: -153.815 Base-Backbone interact. energy: -2.290 local terms energy: -157.867804 where: bonds (distance) C4'-P energy: -29.552 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -43.647 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: 2, replica: 2 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -417.855094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.855094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.855094 (E_RNA) where: Base-Base interactions energy: -286.083 where: short stacking energy: -121.462 Base-Backbone interact. energy: -2.048 local terms energy: -129.723701 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -28.435 flat angles C4'-P-C4' energy: -28.358 flat angles P-C4'-P energy: -19.340 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -405.619774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.619774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.619774 (E_RNA) where: Base-Base interactions energy: -270.212 where: short stacking energy: -119.159 Base-Backbone interact. energy: -0.399 local terms energy: -135.009138 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -28.930 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -31.013 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: 5 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -367.211102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.211102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.211102 (E_RNA) where: Base-Base interactions energy: -250.255 where: short stacking energy: -116.701 Base-Backbone interact. energy: -0.377 local terms energy: -116.578799 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -17.709 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -388.699532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.699532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.699532 (E_RNA) where: Base-Base interactions energy: -261.513 where: short stacking energy: -127.033 Base-Backbone interact. energy: -0.086 local terms energy: -127.100863 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -23.938 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: 8 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -406.590355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.590355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.590355 (E_RNA) where: Base-Base interactions energy: -271.100 where: short stacking energy: -140.288 Base-Backbone interact. energy: -0.606 local terms energy: -134.885101 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -27.373 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -36.956 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: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -361.020394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.020394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.020394 (E_RNA) where: Base-Base interactions energy: -240.923 where: short stacking energy: -109.510 Base-Backbone interact. energy: -0.351 local terms energy: -119.747190 where: bonds (distance) C4'-P energy: -21.337 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -28.139 flat angles P-C4'-P energy: -13.586 tors. eta vs tors. theta energy: -28.609 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: 21 Temperature: 1.250000 Total energy: -332.158104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.158104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.158104 (E_RNA) where: Base-Base interactions energy: -218.160 where: short stacking energy: -96.714 Base-Backbone interact. energy: -0.831 local terms energy: -113.166951 where: bonds (distance) C4'-P energy: -24.361 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -22.630 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -20.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -200.027381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.027381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.027381 (E_RNA) where: Base-Base interactions energy: -101.465 where: short stacking energy: -68.792 Base-Backbone interact. energy: -1.621 local terms energy: -96.942031 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -26.760 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -7.272 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: 10, replica: 6 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -158.130346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.130346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.130346 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -56.549 Base-Backbone interact. energy: -0.729 local terms energy: -85.465251 where: bonds (distance) C4'-P energy: -17.621 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.048 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -8.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -484.620527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.620527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.620527 (E_RNA) where: Base-Base interactions energy: -336.479 where: short stacking energy: -159.914 Base-Backbone interact. energy: -0.925 local terms energy: -147.216503 where: bonds (distance) C4'-P energy: -25.018 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -19.748 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: 2, replica: 2 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -419.448653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.448653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.448653 (E_RNA) where: Base-Base interactions energy: -280.854 where: short stacking energy: -118.289 Base-Backbone interact. energy: 0.056 local terms energy: -138.650021 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -31.859 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -23.017 tors. eta vs tors. theta energy: -22.321 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: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -412.924027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.924027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.924027 (E_RNA) where: Base-Base interactions energy: -274.420 where: short stacking energy: -118.633 Base-Backbone interact. energy: -1.015 local terms energy: -137.488987 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -33.859 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -25.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -370.668312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.668312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.668312 (E_RNA) where: Base-Base interactions energy: -243.731 where: short stacking energy: -108.380 Base-Backbone interact. energy: -0.281 local terms energy: -126.655673 where: bonds (distance) C4'-P energy: -26.211 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -24.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -434.006776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.006776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.006776 (E_RNA) where: Base-Base interactions energy: -294.479 where: short stacking energy: -145.393 Base-Backbone interact. energy: 0.294 local terms energy: -139.821843 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -24.080 flat angles C4'-P-C4' energy: -31.384 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -361.304071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.304071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.304071 (E_RNA) where: Base-Base interactions energy: -242.249 where: short stacking energy: -120.954 Base-Backbone interact. energy: -0.733 local terms energy: -118.322037 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -23.800 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -27.615 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: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -375.856536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.856536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.856536 (E_RNA) where: Base-Base interactions energy: -243.750 where: short stacking energy: -117.001 Base-Backbone interact. energy: -0.231 local terms energy: -131.875354 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -30.063 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -16.107 tors. eta vs tors. theta energy: -33.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -335.019222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.019222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.019222 (E_RNA) where: Base-Base interactions energy: -238.511 where: short stacking energy: -100.360 Base-Backbone interact. energy: -0.050 local terms energy: -96.457434 where: bonds (distance) C4'-P energy: -11.572 bonds (distance) P-C4' energy: -23.479 flat angles C4'-P-C4' energy: -20.927 flat angles P-C4'-P energy: -14.164 tors. eta vs tors. theta energy: -26.315 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: 1 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -186.339426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.339426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.339426 (E_RNA) where: Base-Base interactions energy: -88.108 where: short stacking energy: -50.708 Base-Backbone interact. energy: -0.582 local terms energy: -97.649881 where: bonds (distance) C4'-P energy: -23.115 bonds (distance) P-C4' energy: -25.506 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -1.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -155.874651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.874651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.874651 (E_RNA) where: Base-Base interactions energy: -66.104 where: short stacking energy: -58.258 Base-Backbone interact. energy: -0.402 local terms energy: -89.369167 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -23.542 flat angles C4'-P-C4' energy: -19.822 flat angles P-C4'-P energy: -14.919 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -480.069420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.069420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.069420 (E_RNA) where: Base-Base interactions energy: -326.502 where: short stacking energy: -153.900 Base-Backbone interact. energy: -0.270 local terms energy: -153.297809 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -428.711455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.711455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.711455 (E_RNA) where: Base-Base interactions energy: -288.245 where: short stacking energy: -131.164 Base-Backbone interact. energy: -0.363 local terms energy: -140.102738 where: bonds (distance) C4'-P energy: -30.947 bonds (distance) P-C4' energy: -32.159 flat angles C4'-P-C4' energy: -31.358 flat angles P-C4'-P energy: -16.111 tors. eta vs tors. theta energy: -29.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -389.141835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.141835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.141835 (E_RNA) where: Base-Base interactions energy: -270.972 where: short stacking energy: -112.771 Base-Backbone interact. energy: -3.227 local terms energy: -114.942504 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -15.069 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -26.586 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: 8 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -434.269300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.269300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.269300 (E_RNA) where: Base-Base interactions energy: -286.986 where: short stacking energy: -143.017 Base-Backbone interact. energy: -0.188 local terms energy: -147.095276 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -19.800 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: 5, replica: 5 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -357.656389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.656389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.656389 (E_RNA) where: Base-Base interactions energy: -240.599 where: short stacking energy: -116.192 Base-Backbone interact. energy: -0.158 local terms energy: -116.899871 where: bonds (distance) C4'-P energy: -25.801 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.831 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -23.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -372.964650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.964650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.964650 (E_RNA) where: Base-Base interactions energy: -248.356 where: short stacking energy: -116.921 Base-Backbone interact. energy: 1.013 local terms energy: -125.621750 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -23.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -295.522109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.522109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.522109 (E_RNA) where: Base-Base interactions energy: -183.324 where: short stacking energy: -105.156 Base-Backbone interact. energy: -0.919 local terms energy: -111.279398 where: bonds (distance) C4'-P energy: -22.139 bonds (distance) P-C4' energy: -23.685 flat angles C4'-P-C4' energy: -25.300 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -22.139 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: 23 Temperature: 1.250000 Total energy: -340.995376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.995376 (E_RNA) where: Base-Base interactions energy: -229.410 where: short stacking energy: -107.060 Base-Backbone interact. energy: -0.376 local terms energy: -111.209316 where: bonds (distance) C4'-P energy: -15.781 bonds (distance) P-C4' energy: -20.429 flat angles C4'-P-C4' energy: -24.533 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -28.308 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: 1 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -210.356076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.356076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.356076 (E_RNA) where: Base-Base interactions energy: -96.200 where: short stacking energy: -59.681 Base-Backbone interact. energy: -0.850 local terms energy: -113.306076 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -35.000 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -11.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -146.736772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.736772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.736772 (E_RNA) where: Base-Base interactions energy: -59.108 where: short stacking energy: -46.034 Base-Backbone interact. energy: -0.952 local terms energy: -86.677098 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -17.540 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: 3.089 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -474.266503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.266503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.266503 (E_RNA) where: Base-Base interactions energy: -324.436 where: short stacking energy: -144.999 Base-Backbone interact. energy: -0.343 local terms energy: -149.487770 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.703 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: 2, replica: 3 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -435.141367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.141367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.141367 (E_RNA) where: Base-Base interactions energy: -292.097 where: short stacking energy: -125.531 Base-Backbone interact. energy: -0.809 local terms energy: -142.235974 where: bonds (distance) C4'-P energy: -31.885 bonds (distance) P-C4' energy: -25.976 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.365 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -433.145290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.145290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.145290 (E_RNA) where: Base-Base interactions energy: -277.295 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.036 local terms energy: -155.814237 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -31.401 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -40.675 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: 4, replica: 2 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -387.820314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.820314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.820314 (E_RNA) where: Base-Base interactions energy: -258.489 where: short stacking energy: -118.277 Base-Backbone interact. energy: -3.410 local terms energy: -125.921079 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -23.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -368.539392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.539392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.539392 (E_RNA) where: Base-Base interactions energy: -239.277 where: short stacking energy: -111.001 Base-Backbone interact. energy: -0.287 local terms energy: -128.975676 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -18.492 tors. eta vs tors. theta energy: -22.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -352.596782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.596782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.596782 (E_RNA) where: Base-Base interactions energy: -243.547 where: short stacking energy: -108.321 Base-Backbone interact. energy: 5.310 local terms energy: -114.358793 where: bonds (distance) C4'-P energy: -25.904 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.369 tors. eta vs tors. theta energy: -17.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -326.505297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.505297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.505297 (E_RNA) where: Base-Base interactions energy: -210.993 where: short stacking energy: -98.669 Base-Backbone interact. energy: -1.312 local terms energy: -114.200145 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -26.949 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -16.835 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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -284.499443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.499443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.499443 (E_RNA) where: Base-Base interactions energy: -180.175 where: short stacking energy: -92.877 Base-Backbone interact. energy: -0.225 local terms energy: -104.099857 where: bonds (distance) C4'-P energy: -25.633 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.049 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -20.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -187.240865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.240865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.240865 (E_RNA) where: Base-Base interactions energy: -103.258 where: short stacking energy: -55.580 Base-Backbone interact. energy: -0.338 local terms energy: -83.644914 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -21.652 flat angles C4'-P-C4' energy: -21.812 flat angles P-C4'-P energy: -19.143 tors. eta vs tors. theta energy: -2.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -154.335995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.335995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.335995 (E_RNA) where: Base-Base interactions energy: -64.964 where: short stacking energy: -52.032 Base-Backbone interact. energy: 0.642 local terms energy: -90.013156 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -24.634 flat angles C4'-P-C4' energy: -22.349 flat angles P-C4'-P energy: -16.582 tors. eta vs tors. theta energy: -3.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -466.423789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.423789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.423789 (E_RNA) where: Base-Base interactions energy: -316.043 where: short stacking energy: -152.025 Base-Backbone interact. energy: 0.541 local terms energy: -150.921454 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -450.750999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.750999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.750999 (E_RNA) where: Base-Base interactions energy: -305.664 where: short stacking energy: -142.789 Base-Backbone interact. energy: -0.376 local terms energy: -144.710971 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -16.972 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: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -433.253338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.253338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.253338 (E_RNA) where: Base-Base interactions energy: -291.654 where: short stacking energy: -147.229 Base-Backbone interact. energy: -0.526 local terms energy: -141.074017 where: bonds (distance) C4'-P energy: -26.328 bonds (distance) P-C4' energy: -19.051 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -38.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -401.627858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.627858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.627858 (E_RNA) where: Base-Base interactions energy: -264.493 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.693 local terms energy: -136.441601 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -34.648 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -22.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -358.341637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.341637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.341637 (E_RNA) where: Base-Base interactions energy: -226.750 where: short stacking energy: -109.208 Base-Backbone interact. energy: 0.769 local terms energy: -132.360313 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -25.145 flat angles P-C4'-P energy: -19.528 tors. eta vs tors. theta energy: -28.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -366.104180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.104180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.104180 (E_RNA) where: Base-Base interactions energy: -232.461 where: short stacking energy: -125.996 Base-Backbone interact. energy: -0.111 local terms energy: -133.531835 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -35.475 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -26.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -334.046963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.046963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.046963 (E_RNA) where: Base-Base interactions energy: -211.123 where: short stacking energy: -99.873 Base-Backbone interact. energy: -0.821 local terms energy: -122.102672 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -32.154 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -19.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -264.585241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.585241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.585241 (E_RNA) where: Base-Base interactions energy: -167.876 where: short stacking energy: -91.423 Base-Backbone interact. energy: -0.149 local terms energy: -96.560605 where: bonds (distance) C4'-P energy: -20.061 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -22.465 flat angles P-C4'-P energy: -9.932 tors. eta vs tors. theta energy: -18.773 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -149.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.617008 (E_RNA) where: Base-Base interactions energy: -67.127 where: short stacking energy: -65.836 Base-Backbone interact. energy: -0.261 local terms energy: -82.229781 where: bonds (distance) C4'-P energy: -18.421 bonds (distance) P-C4' energy: -21.850 flat angles C4'-P-C4' energy: -24.686 flat angles P-C4'-P energy: -10.003 tors. eta vs tors. theta energy: -7.270 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: 10, replica: 6 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -146.459062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.459062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.459062 (E_RNA) where: Base-Base interactions energy: -66.765 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.524 local terms energy: -79.170275 where: bonds (distance) C4'-P energy: -23.183 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -19.265 flat angles P-C4'-P energy: -9.159 tors. eta vs tors. theta energy: 0.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -474.665803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.665803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.665803 (E_RNA) where: Base-Base interactions energy: -318.425 where: short stacking energy: -147.786 Base-Backbone interact. energy: -0.132 local terms energy: -156.108006 where: bonds (distance) C4'-P energy: -31.575 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -20.658 tors. eta vs tors. theta energy: -38.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -456.187779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.187779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.187779 (E_RNA) where: Base-Base interactions energy: -316.539 where: short stacking energy: -140.900 Base-Backbone interact. energy: -1.991 local terms energy: -137.658134 where: bonds (distance) C4'-P energy: -17.099 bonds (distance) P-C4' energy: -33.118 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -435.084472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.084472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.084472 (E_RNA) where: Base-Base interactions energy: -286.313 where: short stacking energy: -145.429 Base-Backbone interact. energy: 0.046 local terms energy: -148.817143 where: bonds (distance) C4'-P energy: -29.280 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -39.423 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: 2 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -395.245371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.245371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.245371 (E_RNA) where: Base-Base interactions energy: -268.415 where: short stacking energy: -107.939 Base-Backbone interact. energy: -0.602 local terms energy: -126.228150 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -29.825 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -25.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -366.577979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.577979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.577979 (E_RNA) where: Base-Base interactions energy: -230.289 where: short stacking energy: -96.327 Base-Backbone interact. energy: 0.547 local terms energy: -136.835205 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -26.021 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: 4 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -332.666990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.666990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.666990 (E_RNA) where: Base-Base interactions energy: -217.921 where: short stacking energy: -98.098 Base-Backbone interact. energy: -0.574 local terms energy: -114.171586 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -26.891 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -18.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -332.215655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.215655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.215655 (E_RNA) where: Base-Base interactions energy: -215.489 where: short stacking energy: -93.419 Base-Backbone interact. energy: -0.422 local terms energy: -116.304744 where: bonds (distance) C4'-P energy: -25.135 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -31.765 flat angles P-C4'-P energy: -15.674 tors. eta vs tors. theta energy: -19.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -232.951246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.951246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.951246 (E_RNA) where: Base-Base interactions energy: -126.293 where: short stacking energy: -65.911 Base-Backbone interact. energy: -0.558 local terms energy: -106.099854 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -35.435 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -5.766 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: 6 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -152.281391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.281391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.281391 (E_RNA) where: Base-Base interactions energy: -57.383 where: short stacking energy: -54.119 Base-Backbone interact. energy: 1.799 local terms energy: -96.697098 where: bonds (distance) C4'-P energy: -21.804 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -23.690 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -11.003 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: 26 Temperature: 1.350000 Total energy: -138.836445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.836445 (E_RNA) where: Base-Base interactions energy: -65.691 where: short stacking energy: -61.130 Base-Backbone interact. energy: -1.257 local terms energy: -71.888807 where: bonds (distance) C4'-P energy: -16.865 bonds (distance) P-C4' energy: -19.667 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -12.869 tors. eta vs tors. theta energy: -4.827 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: 27 Temperature: 0.900000 Total energy: -468.089607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.089607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.089607 (E_RNA) where: Base-Base interactions energy: -314.512 where: short stacking energy: -146.680 Base-Backbone interact. energy: -0.309 local terms energy: -153.268343 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.120 flat angles P-C4'-P energy: -16.997 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: 2, replica: 3 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -441.785074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.785074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.785074 (E_RNA) where: Base-Base interactions energy: -300.288 where: short stacking energy: -141.155 Base-Backbone interact. energy: -1.608 local terms energy: -139.889460 where: bonds (distance) C4'-P energy: -33.953 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -17.665 tors. eta vs tors. theta energy: -40.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -423.384622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.384622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.384622 (E_RNA) where: Base-Base interactions energy: -269.333 where: short stacking energy: -132.215 Base-Backbone interact. energy: -0.710 local terms energy: -153.341623 where: bonds (distance) C4'-P energy: -27.582 bonds (distance) P-C4' energy: -26.801 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.746 tors. eta vs tors. theta energy: -40.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -379.327490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.327490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.327490 (E_RNA) where: Base-Base interactions energy: -259.395 where: short stacking energy: -106.193 Base-Backbone interact. energy: -0.141 local terms energy: -119.791273 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -22.526 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -22.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -379.636661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.636661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.636661 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -126.028 Base-Backbone interact. energy: -0.610 local terms energy: -120.703619 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -23.303 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -25.985 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: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -348.383760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.383760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.383760 (E_RNA) where: Base-Base interactions energy: -223.160 where: short stacking energy: -89.349 Base-Backbone interact. energy: -0.615 local terms energy: -124.608121 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -31.507 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -18.764 tors. eta vs tors. theta energy: -19.897 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: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -353.974156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.974156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.974156 (E_RNA) where: Base-Base interactions energy: -228.723 where: short stacking energy: -103.475 Base-Backbone interact. energy: -1.563 local terms energy: -123.688349 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -28.712 flat angles C4'-P-C4' energy: -26.303 flat angles P-C4'-P energy: -20.257 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: 8, replica: 7 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -257.459443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.459443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.459443 (E_RNA) where: Base-Base interactions energy: -146.738 where: short stacking energy: -75.496 Base-Backbone interact. energy: 1.187 local terms energy: -111.907744 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -13.876 tors. eta vs tors. theta energy: -15.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -150.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.845242 (E_RNA) where: Base-Base interactions energy: -57.421 where: short stacking energy: -51.551 Base-Backbone interact. energy: 1.634 local terms energy: -95.058705 where: bonds (distance) C4'-P energy: -31.018 bonds (distance) P-C4' energy: -24.129 flat angles C4'-P-C4' energy: -25.278 flat angles P-C4'-P energy: -15.139 tors. eta vs tors. theta energy: 0.506 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: 1 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -136.742456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.742456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.742456 (E_RNA) where: Base-Base interactions energy: -47.782 where: short stacking energy: -42.897 Base-Backbone interact. energy: -0.454 local terms energy: -88.506813 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -30.260 flat angles C4'-P-C4' energy: -22.668 flat angles P-C4'-P energy: -15.545 tors. eta vs tors. theta energy: 2.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -432.558582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.558582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.558582 (E_RNA) where: Base-Base interactions energy: -285.559 where: short stacking energy: -122.542 Base-Backbone interact. energy: 0.221 local terms energy: -147.221373 where: bonds (distance) C4'-P energy: -35.337 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -35.057 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: -32.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -472.563437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.563437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.563437 (E_RNA) where: Base-Base interactions energy: -321.112 where: short stacking energy: -155.061 Base-Backbone interact. energy: -2.157 local terms energy: -149.294246 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -23.489 tors. eta vs tors. theta energy: -39.752 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: 8 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -446.038582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.038582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.038582 (E_RNA) where: Base-Base interactions energy: -284.670 where: short stacking energy: -149.069 Base-Backbone interact. energy: -0.176 local terms energy: -161.192020 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -30.860 flat angles C4'-P-C4' energy: -33.647 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -42.035 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -384.176694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.176694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.176694 (E_RNA) where: Base-Base interactions energy: -267.324 where: short stacking energy: -124.413 Base-Backbone interact. energy: 3.045 local terms energy: -119.898047 where: bonds (distance) C4'-P energy: -22.896 bonds (distance) P-C4' energy: -22.766 flat angles C4'-P-C4' energy: -28.590 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -21.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -371.072689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.072689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.072689 (E_RNA) where: Base-Base interactions energy: -241.787 where: short stacking energy: -116.818 Base-Backbone interact. energy: -0.540 local terms energy: -128.746149 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -34.486 flat angles C4'-P-C4' energy: -26.330 flat angles P-C4'-P energy: -12.688 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: 6, replica: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -354.778548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.778548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.778548 (E_RNA) where: Base-Base interactions energy: -224.503 where: short stacking energy: -97.916 Base-Backbone interact. energy: 0.794 local terms energy: -131.070149 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -34.448 flat angles C4'-P-C4' energy: -23.943 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -22.978 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: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -360.990708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.990708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.990708 (E_RNA) where: Base-Base interactions energy: -246.913 where: short stacking energy: -109.240 Base-Backbone interact. energy: -0.521 local terms energy: -113.556409 where: bonds (distance) C4'-P energy: -23.562 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -19.192 tors. eta vs tors. theta energy: -22.169 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: 7 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -258.598443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.598443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.598443 (E_RNA) where: Base-Base interactions energy: -152.367 where: short stacking energy: -88.016 Base-Backbone interact. energy: -0.343 local terms energy: -105.889039 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -23.274 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -17.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -146.322871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.322871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.322871 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -54.094 Base-Backbone interact. energy: 3.073 local terms energy: -84.973854 where: bonds (distance) C4'-P energy: -18.311 bonds (distance) P-C4' energy: -34.572 flat angles C4'-P-C4' energy: -23.163 flat angles P-C4'-P energy: -5.155 tors. eta vs tors. theta energy: -3.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -166.454357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.454357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.454357 (E_RNA) where: Base-Base interactions energy: -71.888 where: short stacking energy: -67.261 Base-Backbone interact. energy: -0.063 local terms energy: -94.503635 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -27.609 flat angles C4'-P-C4' energy: -19.488 flat angles P-C4'-P energy: -15.155 tors. eta vs tors. theta energy: -6.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -432.800864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.800864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.800864 (E_RNA) where: Base-Base interactions energy: -284.120 where: short stacking energy: -125.877 Base-Backbone interact. energy: -1.316 local terms energy: -147.364978 where: bonds (distance) C4'-P energy: -30.065 bonds (distance) P-C4' energy: -33.662 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -33.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -444.142014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.142014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.142014 (E_RNA) where: Base-Base interactions energy: -292.942 where: short stacking energy: -138.559 Base-Backbone interact. energy: -0.054 local terms energy: -151.146560 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -41.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -455.757316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.757316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.757316 (E_RNA) where: Base-Base interactions energy: -305.411 where: short stacking energy: -140.296 Base-Backbone interact. energy: -0.752 local terms energy: -149.593775 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -26.611 flat angles C4'-P-C4' energy: -36.769 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -35.372 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: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -392.925493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.925493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.925493 (E_RNA) where: Base-Base interactions energy: -258.016 where: short stacking energy: -129.312 Base-Backbone interact. energy: -0.057 local terms energy: -134.852829 where: bonds (distance) C4'-P energy: -31.909 bonds (distance) P-C4' energy: -27.486 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -14.627 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -346.670401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.670401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.670401 (E_RNA) where: Base-Base interactions energy: -230.036 where: short stacking energy: -94.709 Base-Backbone interact. energy: 2.738 local terms energy: -119.372560 where: bonds (distance) C4'-P energy: -27.198 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -31.260 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -16.453 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: 4 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -381.903082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.903082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.903082 (E_RNA) where: Base-Base interactions energy: -263.765 where: short stacking energy: -117.702 Base-Backbone interact. energy: -0.857 local terms energy: -117.281961 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -28.545 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -20.994 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -359.452826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.452826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.452826 (E_RNA) where: Base-Base interactions energy: -244.085 where: short stacking energy: -116.152 Base-Backbone interact. energy: -0.456 local terms energy: -114.911616 where: bonds (distance) C4'-P energy: -16.077 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -26.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -259.007658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.007658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.007658 (E_RNA) where: Base-Base interactions energy: -159.719 where: short stacking energy: -86.161 Base-Backbone interact. energy: 0.600 local terms energy: -99.888534 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.367 flat angles C4'-P-C4' energy: -16.571 flat angles P-C4'-P energy: -9.439 tors. eta vs tors. theta energy: -15.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -163.193263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.193263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.193263 (E_RNA) where: Base-Base interactions energy: -63.539 where: short stacking energy: -43.797 Base-Backbone interact. energy: 1.485 local terms energy: -101.139702 where: bonds (distance) C4'-P energy: -31.083 bonds (distance) P-C4' energy: -29.282 flat angles C4'-P-C4' energy: -26.861 flat angles P-C4'-P energy: -14.523 tors. eta vs tors. theta energy: 0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -156.141898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.141898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.141898 (E_RNA) where: Base-Base interactions energy: -69.386 where: short stacking energy: -59.123 Base-Backbone interact. energy: -0.280 local terms energy: -86.475480 where: bonds (distance) C4'-P energy: -20.748 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -22.952 flat angles P-C4'-P energy: -10.386 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: 3 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -444.692204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.692204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.692204 (E_RNA) where: Base-Base interactions energy: -291.212 where: short stacking energy: -122.247 Base-Backbone interact. energy: -1.872 local terms energy: -151.608635 where: bonds (distance) C4'-P energy: -30.293 bonds (distance) P-C4' energy: -35.371 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -31.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -445.019115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.019115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.019115 (E_RNA) where: Base-Base interactions energy: -289.437 where: short stacking energy: -145.184 Base-Backbone interact. energy: -0.569 local terms energy: -155.013224 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -28.569 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -20.415 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -449.817886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.817886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.817886 (E_RNA) where: Base-Base interactions energy: -320.324 where: short stacking energy: -138.438 Base-Backbone interact. energy: -0.834 local terms energy: -128.659770 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -24.787 flat angles P-C4'-P energy: -17.386 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: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -396.504566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.504566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.504566 (E_RNA) where: Base-Base interactions energy: -262.678 where: short stacking energy: -125.136 Base-Backbone interact. energy: -0.479 local terms energy: -133.347429 where: bonds (distance) C4'-P energy: -28.773 bonds (distance) P-C4' energy: -22.645 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -394.201981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.201981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.201981 (E_RNA) where: Base-Base interactions energy: -266.594 where: short stacking energy: -131.080 Base-Backbone interact. energy: 2.580 local terms energy: -130.188083 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -21.958 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -31.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -322.590918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.590918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.590918 (E_RNA) where: Base-Base interactions energy: -204.955 where: short stacking energy: -94.138 Base-Backbone interact. energy: -1.140 local terms energy: -116.495979 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -32.548 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -21.339 tors. eta vs tors. theta energy: -12.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -370.499877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.499877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.499877 (E_RNA) where: Base-Base interactions energy: -262.353 where: short stacking energy: -112.997 Base-Backbone interact. energy: -0.953 local terms energy: -107.193486 where: bonds (distance) C4'-P energy: -22.879 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -24.029 flat angles P-C4'-P energy: -11.038 tors. eta vs tors. theta energy: -27.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -267.571166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.571166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.571166 (E_RNA) where: Base-Base interactions energy: -168.952 where: short stacking energy: -68.969 Base-Backbone interact. energy: -0.063 local terms energy: -98.556048 where: bonds (distance) C4'-P energy: -32.479 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -18.577 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -12.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -164.456660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.456660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.456660 (E_RNA) where: Base-Base interactions energy: -71.868 where: short stacking energy: -59.458 Base-Backbone interact. energy: -1.324 local terms energy: -91.264476 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -13.872 tors. eta vs tors. theta energy: -2.031 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: 30 Temperature: 1.350000 Total energy: -148.107209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.107209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.107209 (E_RNA) where: Base-Base interactions energy: -55.872 where: short stacking energy: -47.349 Base-Backbone interact. energy: -0.883 local terms energy: -91.352262 where: bonds (distance) C4'-P energy: -24.025 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -19.784 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: 2.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -444.983806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.983806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.983806 (E_RNA) where: Base-Base interactions energy: -292.423 where: short stacking energy: -125.226 Base-Backbone interact. energy: -0.923 local terms energy: -151.637799 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -32.877 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -26.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -466.536047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.536047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.536047 (E_RNA) where: Base-Base interactions energy: -314.942 where: short stacking energy: -140.653 Base-Backbone interact. energy: -0.823 local terms energy: -150.770789 where: bonds (distance) C4'-P energy: -32.964 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -14.348 tors. eta vs tors. theta energy: -39.393 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: 3, replica: 8 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -434.504049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.504049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.504049 (E_RNA) where: Base-Base interactions energy: -288.376 where: short stacking energy: -138.510 Base-Backbone interact. energy: -0.010 local terms energy: -146.117794 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -18.120 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: 4, replica: 4 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -419.151464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.151464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.151464 (E_RNA) where: Base-Base interactions energy: -285.974 where: short stacking energy: -141.146 Base-Backbone interact. energy: -1.392 local terms energy: -131.785090 where: bonds (distance) C4'-P energy: -28.899 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -32.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -372.681003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.681003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.681003 (E_RNA) where: Base-Base interactions energy: -247.677 where: short stacking energy: -115.126 Base-Backbone interact. energy: -0.057 local terms energy: -124.946203 where: bonds (distance) C4'-P energy: -21.093 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -21.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -374.257196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.257196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.257196 (E_RNA) where: Base-Base interactions energy: -245.704 where: short stacking energy: -97.450 Base-Backbone interact. energy: -0.644 local terms energy: -127.909737 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -23.380 flat angles C4'-P-C4' energy: -29.747 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -24.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -258.069635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.069635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.069635 (E_RNA) where: Base-Base interactions energy: -165.111 where: short stacking energy: -75.275 Base-Backbone interact. energy: -1.128 local terms energy: -91.830583 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -20.859 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -10.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -262.001526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.001526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.001526 (E_RNA) where: Base-Base interactions energy: -152.163 where: short stacking energy: -72.898 Base-Backbone interact. energy: -0.336 local terms energy: -109.502236 where: bonds (distance) C4'-P energy: -27.155 bonds (distance) P-C4' energy: -28.520 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -14.793 tors. eta vs tors. theta energy: -10.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -159.174859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.174859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.174859 (E_RNA) where: Base-Base interactions energy: -79.823 where: short stacking energy: -62.569 Base-Backbone interact. energy: -0.249 local terms energy: -79.102859 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -6.427 tors. eta vs tors. theta energy: -4.823 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: 10, replica: 1 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -153.585616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.585616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.585616 (E_RNA) where: Base-Base interactions energy: -68.240 where: short stacking energy: -52.161 Base-Backbone interact. energy: -1.336 local terms energy: -84.010220 where: bonds (distance) C4'-P energy: -14.475 bonds (distance) P-C4' energy: -31.187 flat angles C4'-P-C4' energy: -17.576 flat angles P-C4'-P energy: -13.035 tors. eta vs tors. theta energy: -7.737 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -485.110260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.110260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.110260 (E_RNA) where: Base-Base interactions energy: -334.655 where: short stacking energy: -145.453 Base-Backbone interact. energy: -1.404 local terms energy: -149.051226 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.107 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -439.854127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.854127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.854127 (E_RNA) where: Base-Base interactions energy: -297.182 where: short stacking energy: -128.636 Base-Backbone interact. energy: -0.034 local terms energy: -142.638721 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -32.421 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -15.565 tors. eta vs tors. theta energy: -29.231 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: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -430.123155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.123155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.123155 (E_RNA) where: Base-Base interactions energy: -283.602 where: short stacking energy: -132.731 Base-Backbone interact. energy: -0.204 local terms energy: -146.317037 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -36.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -417.221707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.221707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.221707 (E_RNA) where: Base-Base interactions energy: -268.059 where: short stacking energy: -130.263 Base-Backbone interact. energy: -0.018 local terms energy: -149.144717 where: bonds (distance) C4'-P energy: -32.094 bonds (distance) P-C4' energy: -29.548 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -39.896 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: 5 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -408.412677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.412677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.412677 (E_RNA) where: Base-Base interactions energy: -281.992 where: short stacking energy: -122.460 Base-Backbone interact. energy: -0.159 local terms energy: -126.261630 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -22.346 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -31.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -353.235173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.235173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.235173 (E_RNA) where: Base-Base interactions energy: -230.018 where: short stacking energy: -99.767 Base-Backbone interact. energy: -0.211 local terms energy: -123.005713 where: bonds (distance) C4'-P energy: -29.484 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -25.588 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -21.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -286.421920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.421920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.421920 (E_RNA) where: Base-Base interactions energy: -171.030 where: short stacking energy: -103.899 Base-Backbone interact. energy: -0.275 local terms energy: -115.117109 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -24.944 flat angles P-C4'-P energy: -17.425 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: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -259.465371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.465371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.465371 (E_RNA) where: Base-Base interactions energy: -149.882 where: short stacking energy: -87.455 Base-Backbone interact. energy: 0.063 local terms energy: -109.646978 where: bonds (distance) C4'-P energy: -21.660 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -19.501 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -20.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -161.509364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.509364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.509364 (E_RNA) where: Base-Base interactions energy: -84.088 where: short stacking energy: -61.292 Base-Backbone interact. energy: -0.620 local terms energy: -76.801335 where: bonds (distance) C4'-P energy: -30.385 bonds (distance) P-C4' energy: -16.987 flat angles C4'-P-C4' energy: -11.160 flat angles P-C4'-P energy: -10.136 tors. eta vs tors. theta energy: -8.134 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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -143.630318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.630318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.630318 (E_RNA) where: Base-Base interactions energy: -68.336 where: short stacking energy: -58.553 Base-Backbone interact. energy: -0.787 local terms energy: -74.507108 where: bonds (distance) C4'-P energy: -9.195 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -15.037 tors. eta vs tors. theta energy: -3.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -504.156027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.156027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.156027 (E_RNA) where: Base-Base interactions energy: -352.910 where: short stacking energy: -153.285 Base-Backbone interact. energy: -0.606 local terms energy: -150.639660 where: bonds (distance) C4'-P energy: -34.322 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -30.968 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -442.430705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.430705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.430705 (E_RNA) where: Base-Base interactions energy: -302.610 where: short stacking energy: -140.283 Base-Backbone interact. energy: -0.805 local terms energy: -139.016056 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -26.216 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -413.437589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.437589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.437589 (E_RNA) where: Base-Base interactions energy: -284.339 where: short stacking energy: -127.041 Base-Backbone interact. energy: -1.636 local terms energy: -127.462876 where: bonds (distance) C4'-P energy: -29.272 bonds (distance) P-C4' energy: -31.596 flat angles C4'-P-C4' energy: -24.269 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -25.643 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -393.612745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.612745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.612745 (E_RNA) where: Base-Base interactions energy: -257.705 where: short stacking energy: -118.319 Base-Backbone interact. energy: 0.994 local terms energy: -136.901730 where: bonds (distance) C4'-P energy: -26.461 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -35.253 flat angles P-C4'-P energy: -19.872 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -419.986777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.986777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.986777 (E_RNA) where: Base-Base interactions energy: -278.349 where: short stacking energy: -129.462 Base-Backbone interact. energy: -0.074 local terms energy: -141.563981 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -29.152 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -37.642 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: 33 Temperature: 1.150000 Total energy: -326.124358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.124358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.124358 (E_RNA) where: Base-Base interactions energy: -209.440 where: short stacking energy: -85.944 Base-Backbone interact. energy: 0.194 local terms energy: -116.878506 where: bonds (distance) C4'-P energy: -30.576 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -13.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -286.649937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.649937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.649937 (E_RNA) where: Base-Base interactions energy: -163.237 where: short stacking energy: -88.282 Base-Backbone interact. energy: -0.792 local terms energy: -122.620217 where: bonds (distance) C4'-P energy: -25.621 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -18.131 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: 33 Temperature: 1.250000 Total energy: -226.360388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.360388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.360388 (E_RNA) where: Base-Base interactions energy: -120.950 where: short stacking energy: -67.795 Base-Backbone interact. energy: -0.778 local terms energy: -104.632354 where: bonds (distance) C4'-P energy: -17.426 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -26.931 flat angles P-C4'-P energy: -18.595 tors. eta vs tors. theta energy: -16.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -145.534647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.534647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.534647 (E_RNA) where: Base-Base interactions energy: -62.812 where: short stacking energy: -56.203 Base-Backbone interact. energy: -0.576 local terms energy: -82.146115 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.274 flat angles C4'-P-C4' energy: -23.275 flat angles P-C4'-P energy: -11.596 tors. eta vs tors. theta energy: -2.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -184.672804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.672804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.672804 (E_RNA) where: Base-Base interactions energy: -96.395 where: short stacking energy: -72.963 Base-Backbone interact. energy: -0.567 local terms energy: -87.711234 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -17.753 flat angles C4'-P-C4' energy: -25.485 flat angles P-C4'-P energy: -16.491 tors. eta vs tors. theta energy: -11.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -455.317749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.317749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.317749 (E_RNA) where: Base-Base interactions energy: -302.583 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.641 local terms energy: -152.093700 where: bonds (distance) C4'-P energy: -32.821 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -35.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -484.101431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.101431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.101431 (E_RNA) where: Base-Base interactions energy: -331.705 where: short stacking energy: -136.051 Base-Backbone interact. energy: -2.290 local terms energy: -150.106554 where: bonds (distance) C4'-P energy: -31.552 bonds (distance) P-C4' energy: -32.604 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -39.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -445.240490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.240490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.240490 (E_RNA) where: Base-Base interactions energy: -300.351 where: short stacking energy: -132.763 Base-Backbone interact. energy: -0.426 local terms energy: -144.463486 where: bonds (distance) C4'-P energy: -25.252 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -32.001 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -36.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -408.663277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.663277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.663277 (E_RNA) where: Base-Base interactions energy: -272.964 where: short stacking energy: -139.551 Base-Backbone interact. energy: 0.439 local terms energy: -136.137805 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -12.071 tors. eta vs tors. theta energy: -34.517 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: 8 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -410.720740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.720740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.720740 (E_RNA) where: Base-Base interactions energy: -273.750 where: short stacking energy: -129.422 Base-Backbone interact. energy: -0.019 local terms energy: -136.952663 where: bonds (distance) C4'-P energy: -29.223 bonds (distance) P-C4' energy: -30.460 flat angles C4'-P-C4' energy: -24.219 flat angles P-C4'-P energy: -17.287 tors. eta vs tors. theta energy: -35.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -333.161890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.161890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.161890 (E_RNA) where: Base-Base interactions energy: -213.806 where: short stacking energy: -98.800 Base-Backbone interact. energy: 0.768 local terms energy: -120.123754 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -19.487 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -272.928107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.928107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.928107 (E_RNA) where: Base-Base interactions energy: -155.362 where: short stacking energy: -86.265 Base-Backbone interact. energy: -0.305 local terms energy: -117.261707 where: bonds (distance) C4'-P energy: -27.960 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -20.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -242.231037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.231037 (E_RNA) where: Base-Base interactions energy: -145.933 where: short stacking energy: -75.472 Base-Backbone interact. energy: -1.787 local terms energy: -94.511556 where: bonds (distance) C4'-P energy: -24.837 bonds (distance) P-C4' energy: -19.010 flat angles C4'-P-C4' energy: -21.791 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -11.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -185.981298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.981298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.981298 (E_RNA) where: Base-Base interactions energy: -94.410 where: short stacking energy: -52.613 Base-Backbone interact. energy: -0.869 local terms energy: -90.702845 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -21.562 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: 1.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -135.265776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.265776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.265776 (E_RNA) where: Base-Base interactions energy: -43.235 where: short stacking energy: -40.656 Base-Backbone interact. energy: -0.328 local terms energy: -91.702816 where: bonds (distance) C4'-P energy: -24.695 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -26.951 flat angles P-C4'-P energy: -13.505 tors. eta vs tors. theta energy: 4.912 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: 4 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -446.762047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.762047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.762047 (E_RNA) where: Base-Base interactions energy: -306.863 where: short stacking energy: -140.618 Base-Backbone interact. energy: 0.346 local terms energy: -140.245241 where: bonds (distance) C4'-P energy: -31.734 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -32.755 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: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -491.345562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.345562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.345562 (E_RNA) where: Base-Base interactions energy: -331.165 where: short stacking energy: -148.200 Base-Backbone interact. energy: -2.047 local terms energy: -158.133125 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -443.396736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.396736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.396736 (E_RNA) where: Base-Base interactions energy: -310.332 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.249 local terms energy: -132.815618 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -14.163 tors. eta vs tors. theta energy: -35.454 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: 35 Temperature: 1.050000 Total energy: -429.335612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.335612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.335612 (E_RNA) where: Base-Base interactions energy: -289.741 where: short stacking energy: -139.996 Base-Backbone interact. energy: -0.272 local terms energy: -139.322626 where: bonds (distance) C4'-P energy: -25.020 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -33.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -393.712576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.712576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.712576 (E_RNA) where: Base-Base interactions energy: -263.317 where: short stacking energy: -128.532 Base-Backbone interact. energy: 1.397 local terms energy: -131.792670 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -15.246 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: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -329.685174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.685174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.685174 (E_RNA) where: Base-Base interactions energy: -210.679 where: short stacking energy: -103.713 Base-Backbone interact. energy: -0.385 local terms energy: -118.621167 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -27.633 flat angles P-C4'-P energy: -14.641 tors. eta vs tors. theta energy: -20.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -298.667983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.667983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.667983 (E_RNA) where: Base-Base interactions energy: -185.584 where: short stacking energy: -86.770 Base-Backbone interact. energy: -1.619 local terms energy: -111.464795 where: bonds (distance) C4'-P energy: -24.708 bonds (distance) P-C4' energy: -31.182 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -13.177 tors. eta vs tors. theta energy: -16.498 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: 8, replica: 2 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -265.362302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.362302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.362302 (E_RNA) where: Base-Base interactions energy: -160.753 where: short stacking energy: -88.036 Base-Backbone interact. energy: 0.118 local terms energy: -104.727481 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.206 flat angles C4'-P-C4' energy: -17.332 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -13.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -150.688711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.688711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.688711 (E_RNA) where: Base-Base interactions energy: -51.139 where: short stacking energy: -51.139 Base-Backbone interact. energy: -0.070 local terms energy: -99.479858 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -33.800 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -14.229 tors. eta vs tors. theta energy: -6.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -147.870089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.870089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.870089 (E_RNA) where: Base-Base interactions energy: -58.552 where: short stacking energy: -53.552 Base-Backbone interact. energy: 0.876 local terms energy: -90.194275 where: bonds (distance) C4'-P energy: -24.150 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -13.900 flat angles P-C4'-P energy: -15.033 tors. eta vs tors. theta energy: -9.888 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -490.666443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.666443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.666443 (E_RNA) where: Base-Base interactions energy: -337.124 where: short stacking energy: -146.571 Base-Backbone interact. energy: -0.415 local terms energy: -153.127634 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -33.529 flat angles C4'-P-C4' energy: -32.616 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -451.162903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.162903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.162903 (E_RNA) where: Base-Base interactions energy: -295.419 where: short stacking energy: -157.629 Base-Backbone interact. energy: -0.283 local terms energy: -155.461025 where: bonds (distance) C4'-P energy: -31.030 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -23.080 tors. eta vs tors. theta energy: -42.724 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: 36 Temperature: 1.000000 Total energy: -436.890122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.890122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.890122 (E_RNA) where: Base-Base interactions energy: -285.019 where: short stacking energy: -146.367 Base-Backbone interact. energy: 0.444 local terms energy: -152.314767 where: bonds (distance) C4'-P energy: -26.535 bonds (distance) P-C4' energy: -29.331 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -413.400350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.400350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.400350 (E_RNA) where: Base-Base interactions energy: -271.681 where: short stacking energy: -116.210 Base-Backbone interact. energy: -1.549 local terms energy: -140.170567 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -32.401 flat angles C4'-P-C4' energy: -33.783 flat angles P-C4'-P energy: -15.557 tors. eta vs tors. theta energy: -28.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -378.837803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.837803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.837803 (E_RNA) where: Base-Base interactions energy: -249.031 where: short stacking energy: -106.015 Base-Backbone interact. energy: -1.248 local terms energy: -128.558360 where: bonds (distance) C4'-P energy: -18.751 bonds (distance) P-C4' energy: -30.307 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.929 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: 6, replica: 9 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -349.172048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.172048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.172048 (E_RNA) where: Base-Base interactions energy: -225.328 where: short stacking energy: -103.915 Base-Backbone interact. energy: -0.529 local terms energy: -123.315831 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -33.015 flat angles C4'-P-C4' energy: -26.172 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -23.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -290.029305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.029305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.029305 (E_RNA) where: Base-Base interactions energy: -173.472 where: short stacking energy: -106.731 Base-Backbone interact. energy: -0.134 local terms energy: -116.423396 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -19.456 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -22.683 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: 8, replica: 2 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -251.332162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.332162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.332162 (E_RNA) where: Base-Base interactions energy: -153.990 where: short stacking energy: -82.122 Base-Backbone interact. energy: -0.478 local terms energy: -96.863707 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -21.389 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: -6.363 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: 1 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -162.100440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.100440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.100440 (E_RNA) where: Base-Base interactions energy: -63.610 where: short stacking energy: -55.013 Base-Backbone interact. energy: 0.067 local terms energy: -98.557279 where: bonds (distance) C4'-P energy: -22.238 bonds (distance) P-C4' energy: -25.602 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -5.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -214.118934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.118934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.118934 (E_RNA) where: Base-Base interactions energy: -111.419 where: short stacking energy: -79.225 Base-Backbone interact. energy: 0.036 local terms energy: -102.736300 where: bonds (distance) C4'-P energy: -20.659 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -19.717 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -17.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -485.312065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.312065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.312065 (E_RNA) where: Base-Base interactions energy: -330.555 where: short stacking energy: -138.811 Base-Backbone interact. energy: -1.299 local terms energy: -153.458510 where: bonds (distance) C4'-P energy: -29.025 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -27.600 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: 2, replica: 8 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -435.126327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.126327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.126327 (E_RNA) where: Base-Base interactions energy: -290.616 where: short stacking energy: -141.922 Base-Backbone interact. energy: 0.040 local terms energy: -144.549963 where: bonds (distance) C4'-P energy: -29.903 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -34.885 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: 4 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -441.765053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.765053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.765053 (E_RNA) where: Base-Base interactions energy: -295.144 where: short stacking energy: -138.024 Base-Backbone interact. energy: -0.531 local terms energy: -146.089803 where: bonds (distance) C4'-P energy: -29.990 bonds (distance) P-C4' energy: -32.270 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -36.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -431.119295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.119295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.119295 (E_RNA) where: Base-Base interactions energy: -297.107 where: short stacking energy: -127.328 Base-Backbone interact. energy: -0.132 local terms energy: -133.880239 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -28.294 flat angles P-C4'-P energy: -15.409 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: 5, replica: 5 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -383.297293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.297293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.297293 (E_RNA) where: Base-Base interactions energy: -259.817 where: short stacking energy: -120.088 Base-Backbone interact. energy: -0.322 local terms energy: -123.158888 where: bonds (distance) C4'-P energy: -21.512 bonds (distance) P-C4' energy: -29.191 flat angles C4'-P-C4' energy: -25.453 flat angles P-C4'-P energy: -18.181 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -360.488848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.488848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.488848 (E_RNA) where: Base-Base interactions energy: -253.169 where: short stacking energy: -120.478 Base-Backbone interact. energy: -0.108 local terms energy: -107.211786 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -23.616 flat angles P-C4'-P energy: -6.917 tors. eta vs tors. theta energy: -28.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -269.414352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.414352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.414352 (E_RNA) where: Base-Base interactions energy: -174.025 where: short stacking energy: -94.319 Base-Backbone interact. energy: -0.355 local terms energy: -95.034094 where: bonds (distance) C4'-P energy: -24.531 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -16.387 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -20.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -295.524114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.524114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.524114 (E_RNA) where: Base-Base interactions energy: -185.160 where: short stacking energy: -85.436 Base-Backbone interact. energy: -0.986 local terms energy: -109.378220 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -26.549 flat angles C4'-P-C4' energy: -17.551 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -16.962 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: 1 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -194.729333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.729333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.729333 (E_RNA) where: Base-Base interactions energy: -95.037 where: short stacking energy: -65.424 Base-Backbone interact. energy: 0.254 local terms energy: -99.946044 where: bonds (distance) C4'-P energy: -28.224 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -8.569 tors. eta vs tors. theta energy: -9.366 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: 6 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -225.319432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.319432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.319432 (E_RNA) where: Base-Base interactions energy: -126.922 where: short stacking energy: -70.652 Base-Backbone interact. energy: -0.674 local terms energy: -97.723325 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -20.692 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -8.005 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: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -482.283422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.283422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.283422 (E_RNA) where: Base-Base interactions energy: -338.258 where: short stacking energy: -146.183 Base-Backbone interact. energy: -1.084 local terms energy: -142.941402 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -26.201 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.611 tors. eta vs tors. theta energy: -38.389 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: 8 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -453.486253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.486253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.486253 (E_RNA) where: Base-Base interactions energy: -301.235 where: short stacking energy: -154.269 Base-Backbone interact. energy: -0.101 local terms energy: -152.149986 where: bonds (distance) C4'-P energy: -27.332 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -37.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -428.226982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.226982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.226982 (E_RNA) where: Base-Base interactions energy: -279.100 where: short stacking energy: -128.346 Base-Backbone interact. energy: -1.500 local terms energy: -147.627486 where: bonds (distance) C4'-P energy: -29.053 bonds (distance) P-C4' energy: -25.833 flat angles C4'-P-C4' energy: -34.836 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -428.189945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.189945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.189945 (E_RNA) where: Base-Base interactions energy: -288.662 where: short stacking energy: -134.307 Base-Backbone interact. energy: -0.006 local terms energy: -139.522184 where: bonds (distance) C4'-P energy: -25.275 bonds (distance) P-C4' energy: -31.890 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -31.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -370.290174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.290174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.290174 (E_RNA) where: Base-Base interactions energy: -232.081 where: short stacking energy: -132.673 Base-Backbone interact. energy: -0.111 local terms energy: -138.097452 where: bonds (distance) C4'-P energy: -27.500 bonds (distance) P-C4' energy: -26.670 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -18.840 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: 6, replica: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -355.463625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.463625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.463625 (E_RNA) where: Base-Base interactions energy: -234.772 where: short stacking energy: -105.665 Base-Backbone interact. energy: -0.975 local terms energy: -119.716952 where: bonds (distance) C4'-P energy: -23.840 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -22.310 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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -303.952415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.952415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.952415 (E_RNA) where: Base-Base interactions energy: -185.327 where: short stacking energy: -97.571 Base-Backbone interact. energy: 0.364 local terms energy: -118.988631 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -25.921 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -23.670 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: 8, replica: 7 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -299.770870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.770870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.770870 (E_RNA) where: Base-Base interactions energy: -190.015 where: short stacking energy: -96.274 Base-Backbone interact. energy: 1.660 local terms energy: -111.416309 where: bonds (distance) C4'-P energy: -18.681 bonds (distance) P-C4' energy: -32.437 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -18.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -249.560333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.560333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.560333 (E_RNA) where: Base-Base interactions energy: -149.845 where: short stacking energy: -87.863 Base-Backbone interact. energy: -0.878 local terms energy: -98.837064 where: bonds (distance) C4'-P energy: -24.730 bonds (distance) P-C4' energy: -19.458 flat angles C4'-P-C4' energy: -22.485 flat angles P-C4'-P energy: -13.620 tors. eta vs tors. theta energy: -18.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -148.822272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.822272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.822272 (E_RNA) where: Base-Base interactions energy: -50.179 where: short stacking energy: -38.326 Base-Backbone interact. energy: -0.234 local terms energy: -98.409101 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -21.691 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -3.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -488.577968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.577968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.577968 (E_RNA) where: Base-Base interactions energy: -335.015 where: short stacking energy: -142.630 Base-Backbone interact. energy: -0.585 local terms energy: -152.977884 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -23.182 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: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -441.241062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.241062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.241062 (E_RNA) where: Base-Base interactions energy: -296.337 where: short stacking energy: -125.515 Base-Backbone interact. energy: -1.129 local terms energy: -143.774437 where: bonds (distance) C4'-P energy: -31.685 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: -29.545 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: 39 Temperature: 1.000000 Total energy: -420.318540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.318540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.318540 (E_RNA) where: Base-Base interactions energy: -278.264 where: short stacking energy: -136.475 Base-Backbone interact. energy: -0.230 local terms energy: -141.824970 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -23.142 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -35.432 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: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -392.422469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.422469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.422469 (E_RNA) where: Base-Base interactions energy: -255.415 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.131 local terms energy: -136.876970 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -24.869 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -35.741 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: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -413.316479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.316479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.316479 (E_RNA) where: Base-Base interactions energy: -278.641 where: short stacking energy: -135.760 Base-Backbone interact. energy: -0.031 local terms energy: -134.644374 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.624 flat angles C4'-P-C4' energy: -26.960 flat angles P-C4'-P energy: -21.232 tors. eta vs tors. theta energy: -36.625 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: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -313.282712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.282712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.282712 (E_RNA) where: Base-Base interactions energy: -204.048 where: short stacking energy: -96.020 Base-Backbone interact. energy: -0.632 local terms energy: -108.601995 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -22.300 flat angles P-C4'-P energy: -18.303 tors. eta vs tors. theta energy: -18.728 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: 5 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -368.729236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.729236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.729236 (E_RNA) where: Base-Base interactions energy: -241.247 where: short stacking energy: -105.946 Base-Backbone interact. energy: -0.435 local terms energy: -127.047266 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -28.871 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.046 tors. eta vs tors. theta energy: -22.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -273.722832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.722832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.722832 (E_RNA) where: Base-Base interactions energy: -166.359 where: short stacking energy: -80.752 Base-Backbone interact. energy: -0.725 local terms energy: -106.638650 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -25.269 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -9.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -208.962854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.962854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.962854 (E_RNA) where: Base-Base interactions energy: -122.169 where: short stacking energy: -70.154 Base-Backbone interact. energy: -0.308 local terms energy: -86.485649 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -22.930 flat angles P-C4'-P energy: -4.731 tors. eta vs tors. theta energy: -6.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -157.952756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.952756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.952756 (E_RNA) where: Base-Base interactions energy: -78.329 where: short stacking energy: -59.864 Base-Backbone interact. energy: 1.009 local terms energy: -80.633563 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -23.844 flat angles C4'-P-C4' energy: -13.725 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -3.207 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: 40 Temperature: 0.900000 Total energy: -478.032795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.032795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.032795 (E_RNA) where: Base-Base interactions energy: -329.538 where: short stacking energy: -146.059 Base-Backbone interact. energy: -0.303 local terms energy: -148.192443 where: bonds (distance) C4'-P energy: -31.386 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -28.031 flat angles P-C4'-P energy: -20.228 tors. eta vs tors. theta energy: -39.119 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: 2, replica: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -487.594260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.594260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.594260 (E_RNA) where: Base-Base interactions energy: -340.896 where: short stacking energy: -143.965 Base-Backbone interact. energy: -0.605 local terms energy: -146.092974 where: bonds (distance) C4'-P energy: -26.964 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.534 tors. eta vs tors. theta energy: -37.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -427.258160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.258160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.258160 (E_RNA) where: Base-Base interactions energy: -281.798 where: short stacking energy: -136.211 Base-Backbone interact. energy: -1.251 local terms energy: -144.209478 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.625 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -38.969 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -397.127606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127606 (E_RNA) where: Base-Base interactions energy: -258.841 where: short stacking energy: -131.032 Base-Backbone interact. energy: -0.684 local terms energy: -137.602639 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -34.748 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -25.753 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: 5, replica: 4 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -424.454410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.454410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.454410 (E_RNA) where: Base-Base interactions energy: -295.395 where: short stacking energy: -145.304 Base-Backbone interact. energy: -0.091 local terms energy: -128.968517 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -322.894027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.894027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.894027 (E_RNA) where: Base-Base interactions energy: -187.717 where: short stacking energy: -98.033 Base-Backbone interact. energy: 0.244 local terms energy: -135.420379 where: bonds (distance) C4'-P energy: -34.074 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -13.178 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -361.723556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.723556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.723556 (E_RNA) where: Base-Base interactions energy: -226.148 where: short stacking energy: -89.535 Base-Backbone interact. energy: -1.077 local terms energy: -134.498955 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -290.579239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.579239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.579239 (E_RNA) where: Base-Base interactions energy: -162.386 where: short stacking energy: -83.737 Base-Backbone interact. energy: -0.624 local terms energy: -127.569643 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -215.240282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.240282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.240282 (E_RNA) where: Base-Base interactions energy: -120.182 where: short stacking energy: -63.024 Base-Backbone interact. energy: 0.332 local terms energy: -95.390229 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.513 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: -3.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -146.227484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.227484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.227484 (E_RNA) where: Base-Base interactions energy: -47.325 where: short stacking energy: -41.968 Base-Backbone interact. energy: -0.999 local terms energy: -97.904089 where: bonds (distance) C4'-P energy: -26.353 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -16.798 tors. eta vs tors. theta energy: -1.995 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -471.643137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.643137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.643137 (E_RNA) where: Base-Base interactions energy: -328.048 where: short stacking energy: -143.265 Base-Backbone interact. energy: -0.674 local terms energy: -142.921180 where: bonds (distance) C4'-P energy: -25.873 bonds (distance) P-C4' energy: -27.256 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -19.948 tors. eta vs tors. theta energy: -37.673 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -477.891654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.891654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.891654 (E_RNA) where: Base-Base interactions energy: -331.793 where: short stacking energy: -138.858 Base-Backbone interact. energy: 0.485 local terms energy: -146.583547 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -34.994 flat angles P-C4'-P energy: -25.431 tors. eta vs tors. theta energy: -32.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -431.695758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.695758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.695758 (E_RNA) where: Base-Base interactions energy: -287.315 where: short stacking energy: -141.916 Base-Backbone interact. energy: -0.113 local terms energy: -144.268146 where: bonds (distance) C4'-P energy: -23.678 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -39.518 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -411.093100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.093100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.093100 (E_RNA) where: Base-Base interactions energy: -271.557 where: short stacking energy: -128.824 Base-Backbone interact. energy: -0.528 local terms energy: -139.007904 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -31.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -377.615901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.615901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.615901 (E_RNA) where: Base-Base interactions energy: -249.482 where: short stacking energy: -112.315 Base-Backbone interact. energy: -0.691 local terms energy: -127.443357 where: bonds (distance) C4'-P energy: -22.070 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -14.943 tors. eta vs tors. theta energy: -28.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -375.572978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.572978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572978 (E_RNA) where: Base-Base interactions energy: -249.783 where: short stacking energy: -130.487 Base-Backbone interact. energy: -0.772 local terms energy: -125.018894 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.122 tors. eta vs tors. theta energy: -26.333 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: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -316.438878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.438878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.438878 (E_RNA) where: Base-Base interactions energy: -202.767 where: short stacking energy: -87.097 Base-Backbone interact. energy: 1.081 local terms energy: -114.753009 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -21.391 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -23.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -257.807319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.807319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.807319 (E_RNA) where: Base-Base interactions energy: -152.895 where: short stacking energy: -77.125 Base-Backbone interact. energy: -0.592 local terms energy: -104.320512 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -21.643 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -17.085 tors. eta vs tors. theta energy: -8.755 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: 41 Temperature: 1.300000 Total energy: -269.468579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.468579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.468579 (E_RNA) where: Base-Base interactions energy: -159.147 where: short stacking energy: -87.872 Base-Backbone interact. energy: 0.335 local terms energy: -110.656835 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -30.019 flat angles C4'-P-C4' energy: -19.742 flat angles P-C4'-P energy: -14.338 tors. eta vs tors. theta energy: -19.294 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: 41 Temperature: 1.350000 Total energy: -150.493194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.493194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.493194 (E_RNA) where: Base-Base interactions energy: -49.730 where: short stacking energy: -49.730 Base-Backbone interact. energy: 0.263 local terms energy: -101.026438 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -23.035 flat angles P-C4'-P energy: -8.535 tors. eta vs tors. theta energy: -8.149 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: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -489.649424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.649424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.649424 (E_RNA) where: Base-Base interactions energy: -336.928 where: short stacking energy: -149.046 Base-Backbone interact. energy: 0.018 local terms energy: -152.739182 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -38.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -463.837230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.837230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.837230 (E_RNA) where: Base-Base interactions energy: -319.822 where: short stacking energy: -139.821 Base-Backbone interact. energy: -0.578 local terms energy: -143.437916 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -25.441 flat angles C4'-P-C4' energy: -28.791 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -34.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -448.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.196450 (E_RNA) where: Base-Base interactions energy: -296.172 where: short stacking energy: -134.780 Base-Backbone interact. energy: 0.865 local terms energy: -152.889183 where: bonds (distance) C4'-P energy: -28.810 bonds (distance) P-C4' energy: -28.312 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -38.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -419.693271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.693271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.693271 (E_RNA) where: Base-Base interactions energy: -281.141 where: short stacking energy: -129.776 Base-Backbone interact. energy: -0.570 local terms energy: -137.981893 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -31.131 flat angles C4'-P-C4' energy: -32.062 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -28.918 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: 5, replica: 9 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -365.491237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.491237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.491237 (E_RNA) where: Base-Base interactions energy: -238.178 where: short stacking energy: -108.596 Base-Backbone interact. energy: 0.202 local terms energy: -127.515698 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -33.895 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -21.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -362.400723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.400723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.400723 (E_RNA) where: Base-Base interactions energy: -235.089 where: short stacking energy: -119.765 Base-Backbone interact. energy: -0.103 local terms energy: -127.208738 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -15.168 tors. eta vs tors. theta energy: -26.779 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: 42 Temperature: 1.200000 Total energy: -295.057754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.057754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.057754 (E_RNA) where: Base-Base interactions energy: -166.045 where: short stacking energy: -92.463 Base-Backbone interact. energy: -1.485 local terms energy: -127.527011 where: bonds (distance) C4'-P energy: -32.207 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -24.824 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -25.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -257.783158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.783158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.783158 (E_RNA) where: Base-Base interactions energy: -142.319 where: short stacking energy: -78.855 Base-Backbone interact. energy: -1.548 local terms energy: -113.916311 where: bonds (distance) C4'-P energy: -27.467 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -24.365 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -13.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -263.413706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.413706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.413706 (E_RNA) where: Base-Base interactions energy: -151.713 where: short stacking energy: -75.933 Base-Backbone interact. energy: -0.633 local terms energy: -111.067940 where: bonds (distance) C4'-P energy: -14.857 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -17.334 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -143.171462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.171462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.171462 (E_RNA) where: Base-Base interactions energy: -59.034 where: short stacking energy: -50.928 Base-Backbone interact. energy: 2.136 local terms energy: -86.273277 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -9.138 tors. eta vs tors. theta energy: -7.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -492.495294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.495294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.495294 (E_RNA) where: Base-Base interactions energy: -335.115 where: short stacking energy: -156.124 Base-Backbone interact. energy: -0.845 local terms energy: -156.534728 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -29.644 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -26.464 tors. eta vs tors. theta energy: -41.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -447.919485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.919485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.919485 (E_RNA) where: Base-Base interactions energy: -306.455 where: short stacking energy: -136.688 Base-Backbone interact. energy: -1.385 local terms energy: -140.078884 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -33.181 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -35.622 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: 8 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -445.882591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.882591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.882591 (E_RNA) where: Base-Base interactions energy: -294.139 where: short stacking energy: -149.567 Base-Backbone interact. energy: -0.967 local terms energy: -150.777018 where: bonds (distance) C4'-P energy: -29.978 bonds (distance) P-C4' energy: -30.615 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -431.557003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.557003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.557003 (E_RNA) where: Base-Base interactions energy: -292.997 where: short stacking energy: -137.618 Base-Backbone interact. energy: 1.372 local terms energy: -139.932062 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.833 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -366.951946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.951946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.951946 (E_RNA) where: Base-Base interactions energy: -237.702 where: short stacking energy: -108.417 Base-Backbone interact. energy: -0.619 local terms energy: -128.631135 where: bonds (distance) C4'-P energy: -26.514 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -24.802 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -28.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -386.621461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.621461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.621461 (E_RNA) where: Base-Base interactions energy: -260.701 where: short stacking energy: -115.473 Base-Backbone interact. energy: -0.690 local terms energy: -125.230765 where: bonds (distance) C4'-P energy: -26.867 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -27.322 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -22.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -304.025279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.025279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.025279 (E_RNA) where: Base-Base interactions energy: -187.798 where: short stacking energy: -88.359 Base-Backbone interact. energy: -0.155 local terms energy: -116.071849 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.193 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -12.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -271.307005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.307005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.307005 (E_RNA) where: Base-Base interactions energy: -169.870 where: short stacking energy: -86.368 Base-Backbone interact. energy: -0.275 local terms energy: -101.162250 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -20.138 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -13.716 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -267.791695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.791695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.791695 (E_RNA) where: Base-Base interactions energy: -159.231 where: short stacking energy: -87.417 Base-Backbone interact. energy: -0.212 local terms energy: -108.349352 where: bonds (distance) C4'-P energy: -25.690 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -28.420 flat angles P-C4'-P energy: -14.661 tors. eta vs tors. theta energy: -15.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -135.543646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.543646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.543646 (E_RNA) where: Base-Base interactions energy: -29.440 where: short stacking energy: -28.990 Base-Backbone interact. energy: -1.480 local terms energy: -104.623021 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -16.352 tors. eta vs tors. theta energy: 1.427 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -487.618914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.618914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.618914 (E_RNA) where: Base-Base interactions energy: -342.100 where: short stacking energy: -145.534 Base-Backbone interact. energy: -0.198 local terms energy: -145.320692 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -41.959 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: 3 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -444.870738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.870738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.870738 (E_RNA) where: Base-Base interactions energy: -308.611 where: short stacking energy: -139.915 Base-Backbone interact. energy: -0.874 local terms energy: -135.386068 where: bonds (distance) C4'-P energy: -21.745 bonds (distance) P-C4' energy: -33.202 flat angles C4'-P-C4' energy: -29.091 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -32.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -447.560672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.560672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.560672 (E_RNA) where: Base-Base interactions energy: -297.397 where: short stacking energy: -145.265 Base-Backbone interact. energy: -0.274 local terms energy: -149.889319 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -25.035 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -41.654 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: 8 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -420.429584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.429584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.429584 (E_RNA) where: Base-Base interactions energy: -273.728 where: short stacking energy: -127.029 Base-Backbone interact. energy: -0.834 local terms energy: -145.867248 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -34.592 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -17.172 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: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -406.693773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.693773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.693773 (E_RNA) where: Base-Base interactions energy: -275.864 where: short stacking energy: -125.481 Base-Backbone interact. energy: -0.596 local terms energy: -130.234298 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -21.189 flat angles C4'-P-C4' energy: -34.702 flat angles P-C4'-P energy: -20.932 tors. eta vs tors. theta energy: -33.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -353.775798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.775798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.775798 (E_RNA) where: Base-Base interactions energy: -217.160 where: short stacking energy: -111.947 Base-Backbone interact. energy: -0.249 local terms energy: -136.367668 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -29.838 flat angles C4'-P-C4' energy: -34.495 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -28.556 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: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -264.213187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.213187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.213187 (E_RNA) where: Base-Base interactions energy: -154.894 where: short stacking energy: -81.358 Base-Backbone interact. energy: 1.100 local terms energy: -110.418666 where: bonds (distance) C4'-P energy: -23.856 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -13.017 tors. eta vs tors. theta energy: -16.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -270.583324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.583324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.583324 (E_RNA) where: Base-Base interactions energy: -167.751 where: short stacking energy: -84.571 Base-Backbone interact. energy: 0.035 local terms energy: -102.867304 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -25.872 flat angles C4'-P-C4' energy: -22.468 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -14.456 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -283.654077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.654077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.654077 (E_RNA) where: Base-Base interactions energy: -171.376 where: short stacking energy: -77.262 Base-Backbone interact. energy: -0.209 local terms energy: -112.069677 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -34.476 flat angles C4'-P-C4' energy: -20.541 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -17.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -144.173480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.173480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.173480 (E_RNA) where: Base-Base interactions energy: -54.032 where: short stacking energy: -49.856 Base-Backbone interact. energy: 0.816 local terms energy: -90.957165 where: bonds (distance) C4'-P energy: -27.714 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -17.932 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: 1.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -482.771647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.771647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.771647 (E_RNA) where: Base-Base interactions energy: -322.778 where: short stacking energy: -146.811 Base-Backbone interact. energy: 0.761 local terms energy: -160.754193 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -32.886 flat angles C4'-P-C4' energy: -35.583 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -39.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -460.597723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.597723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.597723 (E_RNA) where: Base-Base interactions energy: -303.660 where: short stacking energy: -150.675 Base-Backbone interact. energy: -0.151 local terms energy: -156.786484 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -39.021 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: 3 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -414.870716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.870716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.870716 (E_RNA) where: Base-Base interactions energy: -281.009 where: short stacking energy: -133.784 Base-Backbone interact. energy: -1.528 local terms energy: -132.333272 where: bonds (distance) C4'-P energy: -24.625 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -16.804 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: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -427.424159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.424159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.424159 (E_RNA) where: Base-Base interactions energy: -286.062 where: short stacking energy: -117.801 Base-Backbone interact. energy: -0.488 local terms energy: -140.874058 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -31.554 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -33.800 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: 5, replica: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -412.313838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.313838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.313838 (E_RNA) where: Base-Base interactions energy: -279.288 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.069 local terms energy: -132.956205 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -33.441 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -12.183 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: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -352.123421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123421 (E_RNA) where: Base-Base interactions energy: -234.201 where: short stacking energy: -100.921 Base-Backbone interact. energy: -1.522 local terms energy: -116.400282 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -26.451 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -16.386 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: 45 Temperature: 1.200000 Total energy: -263.368705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.368705 (E_RNA) where: Base-Base interactions energy: -148.523 where: short stacking energy: -75.713 Base-Backbone interact. energy: -1.175 local terms energy: -113.670605 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -28.222 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -13.910 tors. eta vs tors. theta energy: -10.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -273.643986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.643986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.643986 (E_RNA) where: Base-Base interactions energy: -165.030 where: short stacking energy: -82.756 Base-Backbone interact. energy: 1.159 local terms energy: -109.772873 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -24.047 flat angles C4'-P-C4' energy: -23.504 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -15.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -271.045115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.045115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.045115 (E_RNA) where: Base-Base interactions energy: -166.925 where: short stacking energy: -89.280 Base-Backbone interact. energy: -0.324 local terms energy: -103.795741 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.582 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -13.288 tors. eta vs tors. theta energy: -19.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -169.266875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.266875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.266875 (E_RNA) where: Base-Base interactions energy: -77.873 where: short stacking energy: -46.832 Base-Backbone interact. energy: 0.608 local terms energy: -92.002411 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -18.162 flat angles P-C4'-P energy: -16.697 tors. eta vs tors. theta energy: 1.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -480.672572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.672572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.672572 (E_RNA) where: Base-Base interactions energy: -324.596 where: short stacking energy: -145.980 Base-Backbone interact. energy: -0.576 local terms energy: -155.500547 where: bonds (distance) C4'-P energy: -30.164 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -40.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -454.794448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.794448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.794448 (E_RNA) where: Base-Base interactions energy: -315.219 where: short stacking energy: -138.990 Base-Backbone interact. energy: -0.217 local terms energy: -139.358817 where: bonds (distance) C4'-P energy: -23.298 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -35.118 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: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -430.646894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.646894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.646894 (E_RNA) where: Base-Base interactions energy: -295.660 where: short stacking energy: -133.829 Base-Backbone interact. energy: -1.140 local terms energy: -133.846890 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -34.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -410.261923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.261923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.261923 (E_RNA) where: Base-Base interactions energy: -284.076 where: short stacking energy: -130.895 Base-Backbone interact. energy: -0.590 local terms energy: -125.596536 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -11.619 tors. eta vs tors. theta energy: -30.870 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: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -427.678788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.678788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.678788 (E_RNA) where: Base-Base interactions energy: -298.272 where: short stacking energy: -130.387 Base-Backbone interact. energy: -0.375 local terms energy: -129.031704 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -29.789 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -30.737 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: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -353.041833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.041833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.041833 (E_RNA) where: Base-Base interactions energy: -232.693 where: short stacking energy: -110.074 Base-Backbone interact. energy: -0.825 local terms energy: -119.524619 where: bonds (distance) C4'-P energy: -29.490 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -21.425 flat angles P-C4'-P energy: -17.424 tors. eta vs tors. theta energy: -20.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -243.924552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.924552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.924552 (E_RNA) where: Base-Base interactions energy: -142.542 where: short stacking energy: -66.377 Base-Backbone interact. energy: -0.323 local terms energy: -101.058852 where: bonds (distance) C4'-P energy: -25.693 bonds (distance) P-C4' energy: -30.590 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -11.725 tors. eta vs tors. theta energy: -6.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -281.693078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.693078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.693078 (E_RNA) where: Base-Base interactions energy: -176.549 where: short stacking energy: -90.914 Base-Backbone interact. energy: 5.370 local terms energy: -110.514167 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -23.219 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: -12.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -266.866399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.866399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.866399 (E_RNA) where: Base-Base interactions energy: -167.281 where: short stacking energy: -88.663 Base-Backbone interact. energy: -0.467 local terms energy: -99.118706 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -17.520 flat angles C4'-P-C4' energy: -26.887 flat angles P-C4'-P energy: -13.641 tors. eta vs tors. theta energy: -12.207 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: 46 Temperature: 1.350000 Total energy: -148.199491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.199491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.199491 (E_RNA) where: Base-Base interactions energy: -68.380 where: short stacking energy: -67.758 Base-Backbone interact. energy: -0.323 local terms energy: -79.496971 where: bonds (distance) C4'-P energy: -10.701 bonds (distance) P-C4' energy: -18.365 flat angles C4'-P-C4' energy: -24.340 flat angles P-C4'-P energy: -12.514 tors. eta vs tors. theta energy: -13.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -487.628188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.628188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.628188 (E_RNA) where: Base-Base interactions energy: -335.473 where: short stacking energy: -147.977 Base-Backbone interact. energy: -1.136 local terms energy: -151.018961 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -38.864 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: 5 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -445.413432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.413432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.413432 (E_RNA) where: Base-Base interactions energy: -303.432 where: short stacking energy: -136.468 Base-Backbone interact. energy: -0.665 local terms energy: -141.316094 where: bonds (distance) C4'-P energy: -26.146 bonds (distance) P-C4' energy: -31.847 flat angles C4'-P-C4' energy: -29.748 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -33.717 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: 4 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -444.294998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.294998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.294998 (E_RNA) where: Base-Base interactions energy: -296.911 where: short stacking energy: -146.104 Base-Backbone interact. energy: -0.299 local terms energy: -147.084810 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -15.517 tors. eta vs tors. theta energy: -38.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -460.381423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.381423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.381423 (E_RNA) where: Base-Base interactions energy: -306.346 where: short stacking energy: -140.208 Base-Backbone interact. energy: 0.023 local terms energy: -154.058058 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -20.995 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -415.152065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.152065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.152065 (E_RNA) where: Base-Base interactions energy: -287.470 where: short stacking energy: -141.102 Base-Backbone interact. energy: 0.514 local terms energy: -128.196692 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -28.347 flat angles C4'-P-C4' energy: -30.003 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -30.972 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: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -341.613732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.613732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.613732 (E_RNA) where: Base-Base interactions energy: -225.166 where: short stacking energy: -94.233 Base-Backbone interact. energy: -1.033 local terms energy: -115.414511 where: bonds (distance) C4'-P energy: -23.942 bonds (distance) P-C4' energy: -24.197 flat angles C4'-P-C4' energy: -29.896 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -20.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -279.243926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.243926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.243926 (E_RNA) where: Base-Base interactions energy: -167.766 where: short stacking energy: -76.456 Base-Backbone interact. energy: -2.592 local terms energy: -108.885638 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -15.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -269.108197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.108197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.108197 (E_RNA) where: Base-Base interactions energy: -153.540 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.414 local terms energy: -115.153966 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -14.875 tors. eta vs tors. theta energy: -18.196 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: 2 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -261.755463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.755463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.755463 (E_RNA) where: Base-Base interactions energy: -166.436 where: short stacking energy: -78.012 Base-Backbone interact. energy: -0.280 local terms energy: -95.038986 where: bonds (distance) C4'-P energy: -25.371 bonds (distance) P-C4' energy: -18.395 flat angles C4'-P-C4' energy: -33.174 flat angles P-C4'-P energy: -4.831 tors. eta vs tors. theta energy: -13.268 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: 1 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -148.686821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.686821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.686821 (E_RNA) where: Base-Base interactions energy: -61.016 where: short stacking energy: -53.785 Base-Backbone interact. energy: 0.402 local terms energy: -88.072479 where: bonds (distance) C4'-P energy: -21.027 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -19.531 flat angles P-C4'-P energy: -17.750 tors. eta vs tors. theta energy: -3.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -495.748755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.748755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.748755 (E_RNA) where: Base-Base interactions energy: -345.672 where: short stacking energy: -160.556 Base-Backbone interact. energy: -0.009 local terms energy: -150.067949 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -32.284 flat angles C4'-P-C4' energy: -34.866 flat angles P-C4'-P energy: -15.402 tors. eta vs tors. theta energy: -40.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -444.977069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.977069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.977069 (E_RNA) where: Base-Base interactions energy: -296.162 where: short stacking energy: -129.761 Base-Backbone interact. energy: -0.476 local terms energy: -148.338957 where: bonds (distance) C4'-P energy: -31.478 bonds (distance) P-C4' energy: -30.740 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -21.531 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -470.500823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.500823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.500823 (E_RNA) where: Base-Base interactions energy: -331.406 where: short stacking energy: -140.434 Base-Backbone interact. energy: -1.183 local terms energy: -137.912533 where: bonds (distance) C4'-P energy: -29.797 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -26.551 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -33.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -434.877741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.877741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.877741 (E_RNA) where: Base-Base interactions energy: -291.973 where: short stacking energy: -135.789 Base-Backbone interact. energy: -0.018 local terms energy: -142.886803 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -32.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -412.413547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.413547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.413547 (E_RNA) where: Base-Base interactions energy: -271.748 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.054 local terms energy: -140.611671 where: bonds (distance) C4'-P energy: -30.839 bonds (distance) P-C4' energy: -32.866 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -17.367 tors. eta vs tors. theta energy: -27.298 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: 48 Temperature: 1.150000 Total energy: -352.481024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.481024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.481024 (E_RNA) where: Base-Base interactions energy: -213.417 where: short stacking energy: -110.040 Base-Backbone interact. energy: -0.150 local terms energy: -138.914648 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -27.434 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -25.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -314.485577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.485577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.485577 (E_RNA) where: Base-Base interactions energy: -194.290 where: short stacking energy: -101.974 Base-Backbone interact. energy: -2.295 local terms energy: -117.900735 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -21.846 flat angles C4'-P-C4' energy: -27.555 flat angles P-C4'-P energy: -16.616 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -255.673024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.673024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.673024 (E_RNA) where: Base-Base interactions energy: -141.118 where: short stacking energy: -74.751 Base-Backbone interact. energy: -0.465 local terms energy: -114.090335 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -24.544 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -16.393 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: 2 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -269.945249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.945249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.945249 (E_RNA) where: Base-Base interactions energy: -162.560 where: short stacking energy: -71.550 Base-Backbone interact. energy: -0.526 local terms energy: -106.859299 where: bonds (distance) C4'-P energy: -33.142 bonds (distance) P-C4' energy: -29.778 flat angles C4'-P-C4' energy: -15.846 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -9.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -139.398060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.398060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.398060 (E_RNA) where: Base-Base interactions energy: -44.298 where: short stacking energy: -43.530 Base-Backbone interact. energy: 1.673 local terms energy: -96.772854 where: bonds (distance) C4'-P energy: -19.155 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -19.783 tors. eta vs tors. theta energy: -4.348 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -491.806521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.806521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806521 (E_RNA) where: Base-Base interactions energy: -339.727 where: short stacking energy: -156.351 Base-Backbone interact. energy: -0.755 local terms energy: -151.324611 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -34.016 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -39.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -482.176103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.176103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.176103 (E_RNA) where: Base-Base interactions energy: -335.091 where: short stacking energy: -139.627 Base-Backbone interact. energy: -0.624 local terms energy: -146.461089 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -32.615 flat angles C4'-P-C4' energy: -29.917 flat angles P-C4'-P energy: -20.794 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: 3, replica: 5 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -432.470536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.470536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.470536 (E_RNA) where: Base-Base interactions energy: -280.801 where: short stacking energy: -135.228 Base-Backbone interact. energy: -0.963 local terms energy: -150.706396 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -30.954 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -21.610 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: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -446.709609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.709609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.709609 (E_RNA) where: Base-Base interactions energy: -303.041 where: short stacking energy: -128.403 Base-Backbone interact. energy: -0.098 local terms energy: -143.570107 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.916 tors. eta vs tors. theta energy: -36.806 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -401.737062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.737062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.737062 (E_RNA) where: Base-Base interactions energy: -280.388 where: short stacking energy: -115.292 Base-Backbone interact. energy: -1.780 local terms energy: -119.568663 where: bonds (distance) C4'-P energy: -28.915 bonds (distance) P-C4' energy: -21.535 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -23.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -370.320772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.320772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.320772 (E_RNA) where: Base-Base interactions energy: -240.336 where: short stacking energy: -116.280 Base-Backbone interact. energy: -0.403 local terms energy: -129.581450 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -30.652 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -27.917 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: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -304.931753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.931753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.931753 (E_RNA) where: Base-Base interactions energy: -206.443 where: short stacking energy: -101.893 Base-Backbone interact. energy: -0.560 local terms energy: -97.928173 where: bonds (distance) C4'-P energy: -18.858 bonds (distance) P-C4' energy: -25.836 flat angles C4'-P-C4' energy: -21.212 flat angles P-C4'-P energy: -10.874 tors. eta vs tors. theta energy: -21.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -252.853971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.853971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.853971 (E_RNA) where: Base-Base interactions energy: -133.181 where: short stacking energy: -68.620 Base-Backbone interact. energy: -0.736 local terms energy: -118.936949 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -30.589 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -15.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -272.711585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.711585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.711585 (E_RNA) where: Base-Base interactions energy: -161.994 where: short stacking energy: -95.073 Base-Backbone interact. energy: -0.174 local terms energy: -110.543788 where: bonds (distance) C4'-P energy: -17.948 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -16.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -145.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.798800 (E_RNA) where: Base-Base interactions energy: -72.476 where: short stacking energy: -45.223 Base-Backbone interact. energy: -1.390 local terms energy: -71.932985 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -18.112 flat angles C4'-P-C4' energy: -16.998 flat angles P-C4'-P energy: -12.758 tors. eta vs tors. theta energy: -1.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -492.534728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.534728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.534728 (E_RNA) where: Base-Base interactions energy: -339.006 where: short stacking energy: -151.120 Base-Backbone interact. energy: -0.635 local terms energy: -152.893619 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -41.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -467.773991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.773991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.773991 (E_RNA) where: Base-Base interactions energy: -327.180 where: short stacking energy: -153.554 Base-Backbone interact. energy: -0.402 local terms energy: -140.192071 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -40.342 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: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -460.863096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.863096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.863096 (E_RNA) where: Base-Base interactions energy: -309.200 where: short stacking energy: -138.567 Base-Backbone interact. energy: -0.739 local terms energy: -150.923479 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -35.183 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.903 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: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -411.229672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.229672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.229672 (E_RNA) where: Base-Base interactions energy: -273.500 where: short stacking energy: -137.571 Base-Backbone interact. energy: -0.375 local terms energy: -137.355056 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -27.896 flat angles P-C4'-P energy: -21.290 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: 5, replica: 3 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -398.252615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.252615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.252615 (E_RNA) where: Base-Base interactions energy: -269.938 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.610 local terms energy: -127.704342 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -30.948 flat angles P-C4'-P energy: -11.991 tors. eta vs tors. theta energy: -32.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -352.202148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.202148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.202148 (E_RNA) where: Base-Base interactions energy: -231.854 where: short stacking energy: -107.773 Base-Backbone interact. energy: -0.395 local terms energy: -119.952883 where: bonds (distance) C4'-P energy: -29.231 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -23.528 flat angles P-C4'-P energy: -18.600 tors. eta vs tors. theta energy: -16.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -264.373251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.373251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.373251 (E_RNA) where: Base-Base interactions energy: -157.801 where: short stacking energy: -65.471 Base-Backbone interact. energy: -0.182 local terms energy: -106.390035 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -23.379 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -6.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -269.785845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.785845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.785845 (E_RNA) where: Base-Base interactions energy: -160.809 where: short stacking energy: -73.439 Base-Backbone interact. energy: 0.032 local terms energy: -109.008992 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -24.600 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -13.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -250.365372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.365372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.365372 (E_RNA) where: Base-Base interactions energy: -143.866 where: short stacking energy: -55.246 Base-Backbone interact. energy: -0.439 local terms energy: -106.060814 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -30.953 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -20.282 tors. eta vs tors. theta energy: -10.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -185.275708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.275708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.275708 (E_RNA) where: Base-Base interactions energy: -93.416 where: short stacking energy: -49.006 Base-Backbone interact. energy: -0.931 local terms energy: -90.928795 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -14.553 tors. eta vs tors. theta energy: 3.643 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: 10 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -495.893283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.893283 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -147.348 Base-Backbone interact. energy: -1.191 local terms energy: -157.505929 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -41.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -488.429367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.429367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.429367 (E_RNA) where: Base-Base interactions energy: -337.338 where: short stacking energy: -154.622 Base-Backbone interact. energy: 0.462 local terms energy: -151.553767 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -34.645 flat angles P-C4'-P energy: -15.558 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -468.138223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.138223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.138223 (E_RNA) where: Base-Base interactions energy: -330.492 where: short stacking energy: -152.491 Base-Backbone interact. energy: -0.181 local terms energy: -137.465764 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -33.659 flat angles P-C4'-P energy: -12.979 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -413.498180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.498180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.498180 (E_RNA) where: Base-Base interactions energy: -280.691 where: short stacking energy: -123.522 Base-Backbone interact. energy: -0.638 local terms energy: -132.169090 where: bonds (distance) C4'-P energy: -27.485 bonds (distance) P-C4' energy: -25.417 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -17.113 tors. eta vs tors. theta energy: -31.632 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: 5 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -394.511179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.511179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.511179 (E_RNA) where: Base-Base interactions energy: -253.250 where: short stacking energy: -128.599 Base-Backbone interact. energy: -0.150 local terms energy: -141.111735 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -26.925 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -35.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -344.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.913243 (E_RNA) where: Base-Base interactions energy: -223.093 where: short stacking energy: -99.658 Base-Backbone interact. energy: -0.427 local terms energy: -121.392550 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -19.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -273.388624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.388624 (E_RNA) where: Base-Base interactions energy: -158.611 where: short stacking energy: -92.869 Base-Backbone interact. energy: -0.249 local terms energy: -114.528206 where: bonds (distance) C4'-P energy: -25.768 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -20.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -255.987707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.987707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.987707 (E_RNA) where: Base-Base interactions energy: -142.342 where: short stacking energy: -74.675 Base-Backbone interact. energy: -0.103 local terms energy: -113.542075 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -30.557 flat angles C4'-P-C4' energy: -24.216 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -18.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -288.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.840253 (E_RNA) where: Base-Base interactions energy: -169.997 where: short stacking energy: -87.038 Base-Backbone interact. energy: -2.401 local terms energy: -116.442846 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -22.598 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -13.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -145.730406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.730406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.730406 (E_RNA) where: Base-Base interactions energy: -61.180 where: short stacking energy: -48.418 Base-Backbone interact. energy: 4.846 local terms energy: -89.396404 where: bonds (distance) C4'-P energy: -29.824 bonds (distance) P-C4' energy: -23.653 flat angles C4'-P-C4' energy: -28.602 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: 2.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -490.732319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.732319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.732319 (E_RNA) where: Base-Base interactions energy: -340.707 where: short stacking energy: -151.367 Base-Backbone interact. energy: -0.538 local terms energy: -149.487463 where: bonds (distance) C4'-P energy: -26.112 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -469.433845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.433845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.433845 (E_RNA) where: Base-Base interactions energy: -320.401 where: short stacking energy: -127.531 Base-Backbone interact. energy: -0.665 local terms energy: -148.367530 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -482.915797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.915797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.915797 (E_RNA) where: Base-Base interactions energy: -328.157 where: short stacking energy: -140.156 Base-Backbone interact. energy: 0.628 local terms energy: -155.386248 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -29.519 flat angles P-C4'-P energy: -20.101 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -414.428242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.428242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.428242 (E_RNA) where: Base-Base interactions energy: -274.785 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.516 local terms energy: -139.126620 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -32.922 flat angles C4'-P-C4' energy: -27.362 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -31.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -375.794641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.794641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.794641 (E_RNA) where: Base-Base interactions energy: -253.853 where: short stacking energy: -119.313 Base-Backbone interact. energy: 1.962 local terms energy: -123.903065 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -26.572 flat angles P-C4'-P energy: -12.392 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -383.790954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.790954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.790954 (E_RNA) where: Base-Base interactions energy: -254.636 where: short stacking energy: -124.895 Base-Backbone interact. energy: -0.986 local terms energy: -128.168139 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -25.175 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -35.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -265.258760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.258760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.258760 (E_RNA) where: Base-Base interactions energy: -167.460 where: short stacking energy: -90.134 Base-Backbone interact. energy: -0.023 local terms energy: -97.775512 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -9.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -278.717443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.717443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.717443 (E_RNA) where: Base-Base interactions energy: -151.950 where: short stacking energy: -86.507 Base-Backbone interact. energy: -0.180 local terms energy: -126.587428 where: bonds (distance) C4'-P energy: -27.391 bonds (distance) P-C4' energy: -34.652 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -19.677 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: 1 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -174.747408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.747408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.747408 (E_RNA) where: Base-Base interactions energy: -85.148 where: short stacking energy: -61.075 Base-Backbone interact. energy: -0.187 local terms energy: -89.412416 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -3.288 tors. eta vs tors. theta energy: -15.293 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: 7 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -248.329521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.329521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.329521 (E_RNA) where: Base-Base interactions energy: -147.589 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.707 local terms energy: -100.033045 where: bonds (distance) C4'-P energy: -26.412 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -19.111 tors. eta vs tors. theta energy: -8.877 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: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -506.281838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.281838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.281838 (E_RNA) where: Base-Base interactions energy: -345.526 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.570 local terms energy: -160.186103 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -44.516 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -465.571623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.571623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.571623 (E_RNA) where: Base-Base interactions energy: -325.352 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.467 local terms energy: -139.752905 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -18.426 tors. eta vs tors. theta energy: -31.995 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: 8 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -454.555290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.555290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.555290 (E_RNA) where: Base-Base interactions energy: -302.542 where: short stacking energy: -145.250 Base-Backbone interact. energy: -1.695 local terms energy: -150.318385 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -31.680 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -33.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -428.058785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.058785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.058785 (E_RNA) where: Base-Base interactions energy: -285.349 where: short stacking energy: -134.517 Base-Backbone interact. energy: -0.669 local terms energy: -142.040657 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -34.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -361.151850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.151850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.151850 (E_RNA) where: Base-Base interactions energy: -223.252 where: short stacking energy: -106.299 Base-Backbone interact. energy: -0.250 local terms energy: -137.650608 where: bonds (distance) C4'-P energy: -28.365 bonds (distance) P-C4' energy: -34.685 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -23.441 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -403.161297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.161297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.161297 (E_RNA) where: Base-Base interactions energy: -271.023 where: short stacking energy: -126.886 Base-Backbone interact. energy: -1.977 local terms energy: -130.161295 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -22.820 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -35.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -294.320978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.320978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.320978 (E_RNA) where: Base-Base interactions energy: -193.571 where: short stacking energy: -97.431 Base-Backbone interact. energy: 1.134 local terms energy: -101.883374 where: bonds (distance) C4'-P energy: -12.387 bonds (distance) P-C4' energy: -27.258 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -19.523 tors. eta vs tors. theta energy: -18.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -235.442368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.442368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.442368 (E_RNA) where: Base-Base interactions energy: -142.507 where: short stacking energy: -69.672 Base-Backbone interact. energy: -0.016 local terms energy: -92.919011 where: bonds (distance) C4'-P energy: -20.215 bonds (distance) P-C4' energy: -17.009 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -13.909 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -155.516380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.516380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.516380 (E_RNA) where: Base-Base interactions energy: -67.404 where: short stacking energy: -41.487 Base-Backbone interact. energy: -0.564 local terms energy: -87.548129 where: bonds (distance) C4'-P energy: -18.527 bonds (distance) P-C4' energy: -28.629 flat angles C4'-P-C4' energy: -22.997 flat angles P-C4'-P energy: -14.430 tors. eta vs tors. theta energy: -2.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -255.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.388666 (E_RNA) where: Base-Base interactions energy: -151.823 where: short stacking energy: -68.741 Base-Backbone interact. energy: -0.451 local terms energy: -103.114652 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -9.132 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: 54 Temperature: 0.900000 Total energy: -498.409115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.409115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.409115 (E_RNA) where: Base-Base interactions energy: -337.091 where: short stacking energy: -162.194 Base-Backbone interact. energy: -0.045 local terms energy: -161.273490 where: bonds (distance) C4'-P energy: -25.835 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -36.873 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -46.453 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -464.900132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900132 (E_RNA) where: Base-Base interactions energy: -314.490 where: short stacking energy: -138.486 Base-Backbone interact. energy: -1.060 local terms energy: -149.350834 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -22.409 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: 3, replica: 8 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -467.668658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.668658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.668658 (E_RNA) where: Base-Base interactions energy: -322.384 where: short stacking energy: -136.228 Base-Backbone interact. energy: -0.908 local terms energy: -144.376093 where: bonds (distance) C4'-P energy: -24.914 bonds (distance) P-C4' energy: -32.087 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -404.437151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.437151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.437151 (E_RNA) where: Base-Base interactions energy: -271.297 where: short stacking energy: -117.609 Base-Backbone interact. energy: -0.783 local terms energy: -132.357439 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -28.157 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -402.648014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.648014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.648014 (E_RNA) where: Base-Base interactions energy: -275.802 where: short stacking energy: -122.209 Base-Backbone interact. energy: 1.572 local terms energy: -128.417978 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -19.264 flat angles C4'-P-C4' energy: -34.829 flat angles P-C4'-P energy: -19.176 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -352.154121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.154121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.154121 (E_RNA) where: Base-Base interactions energy: -227.006 where: short stacking energy: -112.109 Base-Backbone interact. energy: 0.473 local terms energy: -125.621019 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -26.849 flat angles P-C4'-P energy: -15.432 tors. eta vs tors. theta energy: -26.531 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: 7, replica: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -295.520398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.520398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.520398 (E_RNA) where: Base-Base interactions energy: -180.158 where: short stacking energy: -70.834 Base-Backbone interact. energy: -1.415 local terms energy: -113.947284 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -32.704 flat angles C4'-P-C4' energy: -24.660 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -14.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -221.326673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.326673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.326673 (E_RNA) where: Base-Base interactions energy: -122.214 where: short stacking energy: -69.474 Base-Backbone interact. energy: -0.631 local terms energy: -98.481442 where: bonds (distance) C4'-P energy: -20.340 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -9.086 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: 9, replica: 7 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -266.245148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.245148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.245148 (E_RNA) where: Base-Base interactions energy: -164.402 where: short stacking energy: -78.435 Base-Backbone interact. energy: -1.014 local terms energy: -100.829135 where: bonds (distance) C4'-P energy: -19.475 bonds (distance) P-C4' energy: -20.063 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -12.825 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: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -194.315107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.315107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.315107 (E_RNA) where: Base-Base interactions energy: -109.466 where: short stacking energy: -52.125 Base-Backbone interact. energy: -1.260 local terms energy: -83.589488 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -31.954 flat angles C4'-P-C4' energy: -8.296 flat angles P-C4'-P energy: -13.959 tors. eta vs tors. theta energy: -5.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -497.051722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.051722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.051722 (E_RNA) where: Base-Base interactions energy: -344.217 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.054 local terms energy: -152.780996 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -19.665 tors. eta vs tors. theta energy: -46.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -472.671962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.671962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.671962 (E_RNA) where: Base-Base interactions energy: -323.708 where: short stacking energy: -148.562 Base-Backbone interact. energy: -0.013 local terms energy: -148.950380 where: bonds (distance) C4'-P energy: -28.527 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -32.019 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -476.015138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.015138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.015138 (E_RNA) where: Base-Base interactions energy: -323.398 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.991 local terms energy: -151.626776 where: bonds (distance) C4'-P energy: -27.187 bonds (distance) P-C4' energy: -32.948 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -41.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -413.607778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.607778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.607778 (E_RNA) where: Base-Base interactions energy: -281.949 where: short stacking energy: -111.092 Base-Backbone interact. energy: -0.527 local terms energy: -131.131690 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -12.999 tors. eta vs tors. theta energy: -28.349 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: 3 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -405.095028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.095028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.095028 (E_RNA) where: Base-Base interactions energy: -262.473 where: short stacking energy: -126.433 Base-Backbone interact. energy: -0.976 local terms energy: -141.645387 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -19.168 tors. eta vs tors. theta energy: -32.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -363.622046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.622046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.622046 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -116.197 Base-Backbone interact. energy: -0.345 local terms energy: -126.862500 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -27.724 flat angles C4'-P-C4' energy: -31.109 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -23.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -271.312212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.312212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.312212 (E_RNA) where: Base-Base interactions energy: -168.250 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.083 local terms energy: -102.979634 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -22.859 flat angles C4'-P-C4' energy: -22.373 flat angles P-C4'-P energy: -13.696 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -272.192097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.192097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.192097 (E_RNA) where: Base-Base interactions energy: -164.420 where: short stacking energy: -94.540 Base-Backbone interact. energy: -0.048 local terms energy: -107.723731 where: bonds (distance) C4'-P energy: -21.384 bonds (distance) P-C4' energy: -30.916 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -15.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -210.672845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.672845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.672845 (E_RNA) where: Base-Base interactions energy: -131.058 where: short stacking energy: -63.735 Base-Backbone interact. energy: -0.415 local terms energy: -79.199985 where: bonds (distance) C4'-P energy: -15.748 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -13.549 tors. eta vs tors. theta energy: 1.320 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: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -213.071925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.071925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.071925 (E_RNA) where: Base-Base interactions energy: -121.935 where: short stacking energy: -59.830 Base-Backbone interact. energy: -0.436 local terms energy: -90.700933 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -27.230 flat angles C4'-P-C4' energy: -22.167 flat angles P-C4'-P energy: -15.104 tors. eta vs tors. theta energy: -1.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -492.046424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.046424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.046424 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -150.625 Base-Backbone interact. energy: -1.320 local terms energy: -147.345408 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -13.728 tors. eta vs tors. theta energy: -38.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -495.251782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251782 (E_RNA) where: Base-Base interactions energy: -340.456 where: short stacking energy: -160.457 Base-Backbone interact. energy: 0.566 local terms energy: -155.362277 where: bonds (distance) C4'-P energy: -24.260 bonds (distance) P-C4' energy: -32.477 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -480.632997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.632997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.632997 (E_RNA) where: Base-Base interactions energy: -325.540 where: short stacking energy: -142.593 Base-Backbone interact. energy: -0.557 local terms energy: -154.535561 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -32.239 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -38.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -418.132790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.132790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.132790 (E_RNA) where: Base-Base interactions energy: -286.006 where: short stacking energy: -135.230 Base-Backbone interact. energy: -0.635 local terms energy: -131.492419 where: bonds (distance) C4'-P energy: -24.194 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -24.245 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -37.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -398.775490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.775490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.775490 (E_RNA) where: Base-Base interactions energy: -263.227 where: short stacking energy: -120.532 Base-Backbone interact. energy: -0.711 local terms energy: -134.836862 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -31.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -346.010215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.010215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.010215 (E_RNA) where: Base-Base interactions energy: -222.653 where: short stacking energy: -102.286 Base-Backbone interact. energy: -0.310 local terms energy: -123.046797 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -33.102 flat angles C4'-P-C4' energy: -26.122 flat angles P-C4'-P energy: -15.392 tors. eta vs tors. theta energy: -24.201 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: 7 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -289.107339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.107339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.107339 (E_RNA) where: Base-Base interactions energy: -182.181 where: short stacking energy: -105.671 Base-Backbone interact. energy: -0.801 local terms energy: -106.125162 where: bonds (distance) C4'-P energy: -20.449 bonds (distance) P-C4' energy: -21.689 flat angles C4'-P-C4' energy: -20.640 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -248.597125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.597125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.597125 (E_RNA) where: Base-Base interactions energy: -148.676 where: short stacking energy: -70.118 Base-Backbone interact. energy: -0.664 local terms energy: -99.256549 where: bonds (distance) C4'-P energy: -20.962 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -26.399 flat angles P-C4'-P energy: -14.067 tors. eta vs tors. theta energy: -10.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -204.643849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.643849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.643849 (E_RNA) where: Base-Base interactions energy: -109.107 where: short stacking energy: -63.736 Base-Backbone interact. energy: -0.863 local terms energy: -94.674158 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -31.227 flat angles C4'-P-C4' energy: -21.756 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -3.808 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: 56 Temperature: 1.350000 Total energy: -245.806824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.806824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.806824 (E_RNA) where: Base-Base interactions energy: -144.042 where: short stacking energy: -74.336 Base-Backbone interact. energy: -0.069 local terms energy: -101.695926 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -27.629 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -5.321 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -489.086295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.086295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.086295 (E_RNA) where: Base-Base interactions energy: -324.166 where: short stacking energy: -147.358 Base-Backbone interact. energy: -1.483 local terms energy: -163.436778 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -26.991 flat angles C4'-P-C4' energy: -34.318 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -45.987 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: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -477.548030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.548030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.548030 (E_RNA) where: Base-Base interactions energy: -321.832 where: short stacking energy: -161.992 Base-Backbone interact. energy: -0.345 local terms energy: -155.370946 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -32.621 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -46.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -458.523325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.523325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.523325 (E_RNA) where: Base-Base interactions energy: -311.626 where: short stacking energy: -162.276 Base-Backbone interact. energy: 5.197 local terms energy: -152.095188 where: bonds (distance) C4'-P energy: -30.177 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -42.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -425.392456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.392456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.392456 (E_RNA) where: Base-Base interactions energy: -277.855 where: short stacking energy: -129.775 Base-Backbone interact. energy: -0.026 local terms energy: -147.510678 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -25.388 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: 5, replica: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -402.288536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.288536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.288536 (E_RNA) where: Base-Base interactions energy: -276.795 where: short stacking energy: -123.363 Base-Backbone interact. energy: 1.494 local terms energy: -126.987991 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -22.623 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: 6, replica: 9 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -376.018034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.018034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.018034 (E_RNA) where: Base-Base interactions energy: -240.597 where: short stacking energy: -121.336 Base-Backbone interact. energy: -1.119 local terms energy: -134.301947 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -32.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -313.959398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.959398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.959398 (E_RNA) where: Base-Base interactions energy: -199.941 where: short stacking energy: -93.160 Base-Backbone interact. energy: -0.161 local terms energy: -113.857345 where: bonds (distance) C4'-P energy: -25.131 bonds (distance) P-C4' energy: -25.241 flat angles C4'-P-C4' energy: -21.529 flat angles P-C4'-P energy: -17.771 tors. eta vs tors. theta energy: -24.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -240.572941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.572941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.572941 (E_RNA) where: Base-Base interactions energy: -121.794 where: short stacking energy: -73.187 Base-Backbone interact. energy: -0.134 local terms energy: -118.644029 where: bonds (distance) C4'-P energy: -29.101 bonds (distance) P-C4' energy: -30.500 flat angles C4'-P-C4' energy: -18.971 flat angles P-C4'-P energy: -17.455 tors. eta vs tors. theta energy: -22.617 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: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -240.126352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.126352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.126352 (E_RNA) where: Base-Base interactions energy: -143.193 where: short stacking energy: -65.274 Base-Backbone interact. energy: -1.065 local terms energy: -95.868277 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -31.315 flat angles C4'-P-C4' energy: -23.859 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -6.881 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: 1 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -232.958694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.958694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.958694 (E_RNA) where: Base-Base interactions energy: -153.593 where: short stacking energy: -81.364 Base-Backbone interact. energy: -0.240 local terms energy: -79.124780 where: bonds (distance) C4'-P energy: -19.133 bonds (distance) P-C4' energy: -17.884 flat angles C4'-P-C4' energy: -20.534 flat angles P-C4'-P energy: -11.119 tors. eta vs tors. theta energy: -10.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -493.922606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.922606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.922606 (E_RNA) where: Base-Base interactions energy: -349.216 where: short stacking energy: -159.706 Base-Backbone interact. energy: 0.111 local terms energy: -144.818263 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -38.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -498.108225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.108225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.108225 (E_RNA) where: Base-Base interactions energy: -345.651 where: short stacking energy: -144.241 Base-Backbone interact. energy: -0.870 local terms energy: -151.587474 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -45.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -457.070922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.070922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.070922 (E_RNA) where: Base-Base interactions energy: -313.100 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.106 local terms energy: -143.864910 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -35.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -399.573324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.573324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.573324 (E_RNA) where: Base-Base interactions energy: -262.083 where: short stacking energy: -120.223 Base-Backbone interact. energy: -2.037 local terms energy: -135.452650 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -23.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -363.664107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.664107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.664107 (E_RNA) where: Base-Base interactions energy: -248.186 where: short stacking energy: -93.319 Base-Backbone interact. energy: -0.141 local terms energy: -115.336985 where: bonds (distance) C4'-P energy: -26.890 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -25.212 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -16.171 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: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -398.825883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.825883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.825883 (E_RNA) where: Base-Base interactions energy: -263.423 where: short stacking energy: -122.504 Base-Backbone interact. energy: -0.988 local terms energy: -134.415065 where: bonds (distance) C4'-P energy: -28.347 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -33.668 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -309.711769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.711769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.711769 (E_RNA) where: Base-Base interactions energy: -200.210 where: short stacking energy: -99.383 Base-Backbone interact. energy: -2.970 local terms energy: -106.531127 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -18.190 flat angles C4'-P-C4' energy: -20.459 flat angles P-C4'-P energy: -17.900 tors. eta vs tors. theta energy: -20.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -247.087783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.087783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.087783 (E_RNA) where: Base-Base interactions energy: -138.271 where: short stacking energy: -87.633 Base-Backbone interact. energy: -0.731 local terms energy: -108.086163 where: bonds (distance) C4'-P energy: -21.864 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -26.879 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -11.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -244.605032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.605032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.605032 (E_RNA) where: Base-Base interactions energy: -147.245 where: short stacking energy: -63.893 Base-Backbone interact. energy: -2.603 local terms energy: -94.757425 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -20.987 flat angles P-C4'-P energy: -13.250 tors. eta vs tors. theta energy: -6.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -145.170220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.170220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.170220 (E_RNA) where: Base-Base interactions energy: -55.961 where: short stacking energy: -55.961 Base-Backbone interact. energy: -0.042 local terms energy: -89.167019 where: bonds (distance) C4'-P energy: -22.530 bonds (distance) P-C4' energy: -24.736 flat angles C4'-P-C4' energy: -20.233 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -9.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -496.892208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.892208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892208 (E_RNA) where: Base-Base interactions energy: -334.899 where: short stacking energy: -156.930 Base-Backbone interact. energy: -1.076 local terms energy: -160.917857 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -28.367 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -25.881 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: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -478.690210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.690210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.690210 (E_RNA) where: Base-Base interactions energy: -332.513 where: short stacking energy: -143.714 Base-Backbone interact. energy: 0.137 local terms energy: -146.314005 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -17.968 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -462.302182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.302182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.302182 (E_RNA) where: Base-Base interactions energy: -311.705 where: short stacking energy: -147.903 Base-Backbone interact. energy: -0.234 local terms energy: -150.363024 where: bonds (distance) C4'-P energy: -30.881 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -35.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -381.974679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.974679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.974679 (E_RNA) where: Base-Base interactions energy: -257.040 where: short stacking energy: -107.789 Base-Backbone interact. energy: 0.917 local terms energy: -125.851549 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -26.194 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: 3 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -351.706127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.706127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.706127 (E_RNA) where: Base-Base interactions energy: -228.566 where: short stacking energy: -97.997 Base-Backbone interact. energy: -0.724 local terms energy: -122.416222 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -13.077 tors. eta vs tors. theta energy: -21.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -399.528116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.528116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.528116 (E_RNA) where: Base-Base interactions energy: -268.254 where: short stacking energy: -117.353 Base-Backbone interact. energy: -0.530 local terms energy: -130.743781 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.260 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -30.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -269.478782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.478782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.478782 (E_RNA) where: Base-Base interactions energy: -164.883 where: short stacking energy: -69.640 Base-Backbone interact. energy: -0.976 local terms energy: -103.619486 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -22.915 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -17.064 tors. eta vs tors. theta energy: -9.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -261.298909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.298909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.298909 (E_RNA) where: Base-Base interactions energy: -161.995 where: short stacking energy: -81.397 Base-Backbone interact. energy: -1.254 local terms energy: -98.048985 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -16.066 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -259.887799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.887799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.887799 (E_RNA) where: Base-Base interactions energy: -151.084 where: short stacking energy: -90.951 Base-Backbone interact. energy: -0.301 local terms energy: -108.502614 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -28.780 flat angles C4'-P-C4' energy: -20.767 flat angles P-C4'-P energy: -17.282 tors. eta vs tors. theta energy: -19.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -158.881460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.881460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.881460 (E_RNA) where: Base-Base interactions energy: -80.452 where: short stacking energy: -63.901 Base-Backbone interact. energy: -0.475 local terms energy: -77.954244 where: bonds (distance) C4'-P energy: -17.134 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -6.100 tors. eta vs tors. theta energy: -5.911 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: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -499.127436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.127436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.127436 (E_RNA) where: Base-Base interactions energy: -339.366 where: short stacking energy: -150.556 Base-Backbone interact. energy: -0.129 local terms energy: -159.632787 where: bonds (distance) C4'-P energy: -28.977 bonds (distance) P-C4' energy: -32.458 flat angles C4'-P-C4' energy: -34.052 flat angles P-C4'-P energy: -23.262 tors. eta vs tors. theta energy: -40.885 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -481.086729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.086729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.086729 (E_RNA) where: Base-Base interactions energy: -321.053 where: short stacking energy: -146.069 Base-Backbone interact. energy: -0.751 local terms energy: -159.283020 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -460.136471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.136471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.136471 (E_RNA) where: Base-Base interactions energy: -307.344 where: short stacking energy: -146.776 Base-Backbone interact. energy: -0.386 local terms energy: -152.406715 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -34.608 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -420.199907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.199907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.199907 (E_RNA) where: Base-Base interactions energy: -275.991 where: short stacking energy: -132.867 Base-Backbone interact. energy: 0.286 local terms energy: -144.494903 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -36.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -393.292361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.292361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.292361 (E_RNA) where: Base-Base interactions energy: -265.141 where: short stacking energy: -112.488 Base-Backbone interact. energy: -0.440 local terms energy: -127.711067 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -27.313 flat angles C4'-P-C4' energy: -29.829 flat angles P-C4'-P energy: -16.493 tors. eta vs tors. theta energy: -32.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -358.764480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.764480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.764480 (E_RNA) where: Base-Base interactions energy: -231.813 where: short stacking energy: -106.158 Base-Backbone interact. energy: 0.641 local terms energy: -127.592018 where: bonds (distance) C4'-P energy: -21.235 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -27.020 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -26.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -269.629707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.629707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.629707 (E_RNA) where: Base-Base interactions energy: -164.279 where: short stacking energy: -84.141 Base-Backbone interact. energy: -0.852 local terms energy: -104.498658 where: bonds (distance) C4'-P energy: -13.749 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -15.451 tors. eta vs tors. theta energy: -18.188 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: 60 Temperature: 1.250000 Total energy: -251.499971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.499971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.499971 (E_RNA) where: Base-Base interactions energy: -157.754 where: short stacking energy: -84.117 Base-Backbone interact. energy: 1.969 local terms energy: -95.714894 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -25.128 flat angles P-C4'-P energy: -6.728 tors. eta vs tors. theta energy: -11.585 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: 1 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -206.804209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.804209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.804209 (E_RNA) where: Base-Base interactions energy: -108.430 where: short stacking energy: -66.022 Base-Backbone interact. energy: 1.305 local terms energy: -99.679021 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -11.265 tors. eta vs tors. theta energy: -5.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -216.771762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.771762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.771762 (E_RNA) where: Base-Base interactions energy: -122.969 where: short stacking energy: -60.788 Base-Backbone interact. energy: -1.671 local terms energy: -92.132375 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -31.226 flat angles C4'-P-C4' energy: -22.904 flat angles P-C4'-P energy: -8.876 tors. eta vs tors. theta energy: -8.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -485.378264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.378264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.378264 (E_RNA) where: Base-Base interactions energy: -331.996 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.495 local terms energy: -152.886798 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -39.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -471.167889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.167889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.167889 (E_RNA) where: Base-Base interactions energy: -312.294 where: short stacking energy: -129.574 Base-Backbone interact. energy: -1.084 local terms energy: -157.789864 where: bonds (distance) C4'-P energy: -33.416 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -31.053 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -38.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -462.715338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.715338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.715338 (E_RNA) where: Base-Base interactions energy: -319.287 where: short stacking energy: -148.027 Base-Backbone interact. energy: -0.360 local terms energy: -143.068810 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -22.547 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -19.557 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -424.426594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.426594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.426594 (E_RNA) where: Base-Base interactions energy: -290.314 where: short stacking energy: -128.330 Base-Backbone interact. energy: 3.940 local terms energy: -138.052413 where: bonds (distance) C4'-P energy: -23.281 bonds (distance) P-C4' energy: -31.755 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -19.757 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: 5 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -378.402132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.402132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.402132 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -104.911 Base-Backbone interact. energy: -0.496 local terms energy: -113.862641 where: bonds (distance) C4'-P energy: -15.380 bonds (distance) P-C4' energy: -31.627 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -12.347 tors. eta vs tors. theta energy: -24.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -370.386176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.386176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.386176 (E_RNA) where: Base-Base interactions energy: -244.033 where: short stacking energy: -113.225 Base-Backbone interact. energy: -2.185 local terms energy: -124.168070 where: bonds (distance) C4'-P energy: -22.706 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -271.722102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.722102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.722102 (E_RNA) where: Base-Base interactions energy: -170.161 where: short stacking energy: -77.172 Base-Backbone interact. energy: 0.029 local terms energy: -101.590426 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -6.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -262.171963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.171963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.171963 (E_RNA) where: Base-Base interactions energy: -150.570 where: short stacking energy: -83.659 Base-Backbone interact. energy: -0.430 local terms energy: -111.171525 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -25.653 flat angles P-C4'-P energy: -16.588 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -184.012298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.012298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.012298 (E_RNA) where: Base-Base interactions energy: -76.927 where: short stacking energy: -71.943 Base-Backbone interact. energy: -0.162 local terms energy: -106.922966 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -25.110 flat angles C4'-P-C4' energy: -25.529 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -13.965 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -173.472061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.472061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.472061 (E_RNA) where: Base-Base interactions energy: -90.673 where: short stacking energy: -54.054 Base-Backbone interact. energy: -0.613 local terms energy: -82.185986 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -12.420 flat angles P-C4'-P energy: -15.597 tors. eta vs tors. theta energy: 0.327 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: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -493.889660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.889660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.889660 (E_RNA) where: Base-Base interactions energy: -334.311 where: short stacking energy: -147.110 Base-Backbone interact. energy: -0.761 local terms energy: -158.817414 where: bonds (distance) C4'-P energy: -35.994 bonds (distance) P-C4' energy: -33.038 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -39.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -474.348256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.348256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.348256 (E_RNA) where: Base-Base interactions energy: -319.794 where: short stacking energy: -144.344 Base-Backbone interact. energy: -1.035 local terms energy: -153.518561 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -35.011 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -19.386 tors. eta vs tors. theta energy: -43.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -436.248264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.248264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.248264 (E_RNA) where: Base-Base interactions energy: -302.038 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.341 local terms energy: -133.869050 where: bonds (distance) C4'-P energy: -24.676 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -19.689 tors. eta vs tors. theta energy: -28.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -455.647119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.647119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.647119 (E_RNA) where: Base-Base interactions energy: -308.937 where: short stacking energy: -135.001 Base-Backbone interact. energy: -1.662 local terms energy: -145.047519 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -30.683 flat angles C4'-P-C4' energy: -30.912 flat angles P-C4'-P energy: -17.267 tors. eta vs tors. theta energy: -34.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -393.070279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.070279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.070279 (E_RNA) where: Base-Base interactions energy: -265.455 where: short stacking energy: -127.262 Base-Backbone interact. energy: -0.833 local terms energy: -126.782815 where: bonds (distance) C4'-P energy: -21.914 bonds (distance) P-C4' energy: -27.273 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -26.625 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: 5 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -363.559268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.559268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.559268 (E_RNA) where: Base-Base interactions energy: -232.601 where: short stacking energy: -119.279 Base-Backbone interact. energy: 0.604 local terms energy: -131.561653 where: bonds (distance) C4'-P energy: -24.931 bonds (distance) P-C4' energy: -27.547 flat angles C4'-P-C4' energy: -27.854 flat angles P-C4'-P energy: -17.110 tors. eta vs tors. theta energy: -34.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -239.909730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.909730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.909730 (E_RNA) where: Base-Base interactions energy: -143.362 where: short stacking energy: -69.014 Base-Backbone interact. energy: 0.051 local terms energy: -96.597822 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -29.351 flat angles C4'-P-C4' energy: -27.522 flat angles P-C4'-P energy: -12.783 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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -256.527413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.527413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.527413 (E_RNA) where: Base-Base interactions energy: -146.079 where: short stacking energy: -75.772 Base-Backbone interact. energy: -0.318 local terms energy: -110.129992 where: bonds (distance) C4'-P energy: -31.862 bonds (distance) P-C4' energy: -28.225 flat angles C4'-P-C4' energy: -21.740 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -13.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -231.908535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.908535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.908535 (E_RNA) where: Base-Base interactions energy: -126.707 where: short stacking energy: -75.983 Base-Backbone interact. energy: 0.435 local terms energy: -105.636525 where: bonds (distance) C4'-P energy: -26.171 bonds (distance) P-C4' energy: -23.465 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -18.641 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -164.486518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.486518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.486518 (E_RNA) where: Base-Base interactions energy: -75.988 where: short stacking energy: -53.906 Base-Backbone interact. energy: -0.865 local terms energy: -87.633615 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -17.731 flat angles P-C4'-P energy: -13.238 tors. eta vs tors. theta energy: -11.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -493.832913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.832913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.832913 (E_RNA) where: Base-Base interactions energy: -341.508 where: short stacking energy: -154.067 Base-Backbone interact. energy: 0.258 local terms energy: -152.582727 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -32.547 flat angles C4'-P-C4' energy: -30.848 flat angles P-C4'-P energy: -21.460 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: 2, replica: 8 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -470.533916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.533916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.533916 (E_RNA) where: Base-Base interactions energy: -318.656 where: short stacking energy: -145.479 Base-Backbone interact. energy: -0.116 local terms energy: -151.761648 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -30.880 flat angles C4'-P-C4' energy: -32.239 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -451.204575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.204575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.204575 (E_RNA) where: Base-Base interactions energy: -308.577 where: short stacking energy: -135.458 Base-Backbone interact. energy: 0.186 local terms energy: -142.814210 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -29.958 flat angles P-C4'-P energy: -18.567 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -444.050430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.050430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.050430 (E_RNA) where: Base-Base interactions energy: -296.729 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.193 local terms energy: -147.128171 where: bonds (distance) C4'-P energy: -28.578 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -33.881 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -401.625454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.625454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.625454 (E_RNA) where: Base-Base interactions energy: -261.604 where: short stacking energy: -131.094 Base-Backbone interact. energy: -1.219 local terms energy: -138.801875 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -33.669 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -365.791693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.791693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.791693 (E_RNA) where: Base-Base interactions energy: -235.808 where: short stacking energy: -113.858 Base-Backbone interact. energy: -0.917 local terms energy: -129.067058 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -23.425 tors. eta vs tors. theta energy: -29.839 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -254.364857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.364857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.364857 (E_RNA) where: Base-Base interactions energy: -139.852 where: short stacking energy: -89.222 Base-Backbone interact. energy: -0.195 local terms energy: -114.317718 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -33.910 flat angles P-C4'-P energy: -7.806 tors. eta vs tors. theta energy: -17.794 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: 63 Temperature: 1.250000 Total energy: -319.529947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.529947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.529947 (E_RNA) where: Base-Base interactions energy: -206.111 where: short stacking energy: -100.748 Base-Backbone interact. energy: 0.786 local terms energy: -114.205716 where: bonds (distance) C4'-P energy: -18.511 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -24.457 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: 63 Temperature: 1.300000 Total energy: -252.379170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.379170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.379170 (E_RNA) where: Base-Base interactions energy: -149.710 where: short stacking energy: -75.636 Base-Backbone interact. energy: -0.061 local terms energy: -102.607803 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -25.685 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -12.121 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: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -245.861801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.861801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.861801 (E_RNA) where: Base-Base interactions energy: -155.191 where: short stacking energy: -87.338 Base-Backbone interact. energy: -0.080 local terms energy: -90.591322 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -17.587 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.982 tors. eta vs tors. theta energy: -6.459 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: 1, replica: 4 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -501.138833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.138833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.138833 (E_RNA) where: Base-Base interactions energy: -338.528 where: short stacking energy: -146.077 Base-Backbone interact. energy: -1.370 local terms energy: -161.240349 where: bonds (distance) C4'-P energy: -33.584 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -34.293 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -42.470 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: 2, replica: 8 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -472.432716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.432716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.432716 (E_RNA) where: Base-Base interactions energy: -326.459 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.069 local terms energy: -145.904451 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.875 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: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -477.640064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.640064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.640064 (E_RNA) where: Base-Base interactions energy: -326.408 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.285 local terms energy: -150.947936 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -26.302 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -38.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -436.924514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.924514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.924514 (E_RNA) where: Base-Base interactions energy: -296.126 where: short stacking energy: -126.648 Base-Backbone interact. energy: -0.807 local terms energy: -139.991169 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -20.286 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: 3 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -376.286755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.286755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.286755 (E_RNA) where: Base-Base interactions energy: -242.255 where: short stacking energy: -114.747 Base-Backbone interact. energy: -0.594 local terms energy: -133.437854 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -28.334 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -27.397 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: 5 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -343.089590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.089590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.089590 (E_RNA) where: Base-Base interactions energy: -214.163 where: short stacking energy: -110.461 Base-Backbone interact. energy: -0.238 local terms energy: -128.688586 where: bonds (distance) C4'-P energy: -27.394 bonds (distance) P-C4' energy: -31.116 flat angles C4'-P-C4' energy: -28.298 flat angles P-C4'-P energy: -14.537 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -320.990055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.990055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.990055 (E_RNA) where: Base-Base interactions energy: -202.998 where: short stacking energy: -101.742 Base-Backbone interact. energy: 1.611 local terms energy: -119.602789 where: bonds (distance) C4'-P energy: -30.975 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -18.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -231.703826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.703826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.703826 (E_RNA) where: Base-Base interactions energy: -135.935 where: short stacking energy: -69.170 Base-Backbone interact. energy: -1.081 local terms energy: -94.687649 where: bonds (distance) C4'-P energy: -29.292 bonds (distance) P-C4' energy: -26.791 flat angles C4'-P-C4' energy: -19.840 flat angles P-C4'-P energy: -8.205 tors. eta vs tors. theta energy: -10.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -263.429102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.429102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.429102 (E_RNA) where: Base-Base interactions energy: -157.759 where: short stacking energy: -82.386 Base-Backbone interact. energy: -0.445 local terms energy: -105.225355 where: bonds (distance) C4'-P energy: -24.069 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -15.856 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -13.946 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -229.678813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.678813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.678813 (E_RNA) where: Base-Base interactions energy: -137.258 where: short stacking energy: -68.428 Base-Backbone interact. energy: -0.560 local terms energy: -91.860180 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -17.172 flat angles C4'-P-C4' energy: -27.367 flat angles P-C4'-P energy: -7.683 tors. eta vs tors. theta energy: -13.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -505.539993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.539993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.539993 (E_RNA) where: Base-Base interactions energy: -352.128 where: short stacking energy: -148.325 Base-Backbone interact. energy: -0.809 local terms energy: -152.602701 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -43.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -479.861012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.861012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.861012 (E_RNA) where: Base-Base interactions energy: -328.431 where: short stacking energy: -151.991 Base-Backbone interact. energy: -0.786 local terms energy: -150.643896 where: bonds (distance) C4'-P energy: -28.242 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -42.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -463.822287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.822287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.822287 (E_RNA) where: Base-Base interactions energy: -320.437 where: short stacking energy: -132.018 Base-Backbone interact. energy: -0.117 local terms energy: -143.268052 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -31.570 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -18.330 tors. eta vs tors. theta energy: -39.722 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: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -452.736384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.736384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.736384 (E_RNA) where: Base-Base interactions energy: -326.580 where: short stacking energy: -129.403 Base-Backbone interact. energy: 0.375 local terms energy: -126.530776 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -31.005 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -28.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -378.210854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.210854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.210854 (E_RNA) where: Base-Base interactions energy: -249.332 where: short stacking energy: -127.247 Base-Backbone interact. energy: -0.047 local terms energy: -128.832064 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -22.249 flat angles C4'-P-C4' energy: -24.999 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -27.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -352.123010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.123010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.123010 (E_RNA) where: Base-Base interactions energy: -220.835 where: short stacking energy: -117.630 Base-Backbone interact. energy: 0.813 local terms energy: -132.100608 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -15.814 tors. eta vs tors. theta energy: -28.622 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -316.202314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.202314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.202314 (E_RNA) where: Base-Base interactions energy: -185.625 where: short stacking energy: -90.799 Base-Backbone interact. energy: -0.499 local terms energy: -130.078387 where: bonds (distance) C4'-P energy: -25.467 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -18.507 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: 7 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -273.086133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.086133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.086133 (E_RNA) where: Base-Base interactions energy: -160.737 where: short stacking energy: -88.747 Base-Backbone interact. energy: 0.217 local terms energy: -112.565802 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -18.314 tors. eta vs tors. theta energy: -19.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -236.880516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.880516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.880516 (E_RNA) where: Base-Base interactions energy: -129.302 where: short stacking energy: -78.702 Base-Backbone interact. energy: -0.990 local terms energy: -106.587958 where: bonds (distance) C4'-P energy: -25.402 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -22.220 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -15.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -211.948783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.948783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.948783 (E_RNA) where: Base-Base interactions energy: -116.159 where: short stacking energy: -63.121 Base-Backbone interact. energy: -0.618 local terms energy: -95.171709 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -15.925 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -10.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -508.549314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.549314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.549314 (E_RNA) where: Base-Base interactions energy: -356.680 where: short stacking energy: -142.614 Base-Backbone interact. energy: 1.387 local terms energy: -153.256371 where: bonds (distance) C4'-P energy: -27.636 bonds (distance) P-C4' energy: -30.620 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -22.167 tors. eta vs tors. theta energy: -38.776 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: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -485.958486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.958486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.958486 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -152.358 Base-Backbone interact. energy: 2.118 local terms energy: -154.839299 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -43.471 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -453.377255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.377255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.377255 (E_RNA) where: Base-Base interactions energy: -305.199 where: short stacking energy: -138.404 Base-Backbone interact. energy: -0.075 local terms energy: -148.103834 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -36.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -461.562995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.562995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.562995 (E_RNA) where: Base-Base interactions energy: -339.099 where: short stacking energy: -135.901 Base-Backbone interact. energy: -0.422 local terms energy: -122.042166 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -26.465 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -32.379 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: 5, replica: 3 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -368.111233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.111233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.111233 (E_RNA) where: Base-Base interactions energy: -241.362 where: short stacking energy: -125.940 Base-Backbone interact. energy: 0.444 local terms energy: -127.193267 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -353.199240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.199240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.199240 (E_RNA) where: Base-Base interactions energy: -233.245 where: short stacking energy: -116.879 Base-Backbone interact. energy: -0.857 local terms energy: -119.097433 where: bonds (distance) C4'-P energy: -27.029 bonds (distance) P-C4' energy: -25.120 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -342.558072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.558072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.558072 (E_RNA) where: Base-Base interactions energy: -212.379 where: short stacking energy: -103.016 Base-Backbone interact. energy: -0.825 local terms energy: -129.354388 where: bonds (distance) C4'-P energy: -32.608 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -20.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -265.415612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.415612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.415612 (E_RNA) where: Base-Base interactions energy: -168.411 where: short stacking energy: -73.259 Base-Backbone interact. energy: -1.301 local terms energy: -95.702934 where: bonds (distance) C4'-P energy: -24.823 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -14.178 tors. eta vs tors. theta energy: -7.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -250.010432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.010432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.010432 (E_RNA) where: Base-Base interactions energy: -143.480 where: short stacking energy: -82.617 Base-Backbone interact. energy: -0.150 local terms energy: -106.380453 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -17.095 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -15.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -216.081392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.081392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.081392 (E_RNA) where: Base-Base interactions energy: -125.550 where: short stacking energy: -57.914 Base-Backbone interact. energy: -0.308 local terms energy: -90.223082 where: bonds (distance) C4'-P energy: -24.783 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -14.529 tors. eta vs tors. theta energy: 2.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -498.997492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.997492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.997492 (E_RNA) where: Base-Base interactions energy: -342.259 where: short stacking energy: -144.952 Base-Backbone interact. energy: -0.628 local terms energy: -156.111202 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -30.645 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -40.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -491.265804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.265804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.265804 (E_RNA) where: Base-Base interactions energy: -341.119 where: short stacking energy: -146.628 Base-Backbone interact. energy: -1.236 local terms energy: -148.910270 where: bonds (distance) C4'-P energy: -27.041 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -42.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -461.426776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.426776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.426776 (E_RNA) where: Base-Base interactions energy: -317.570 where: short stacking energy: -139.553 Base-Backbone interact. energy: -0.180 local terms energy: -143.677652 where: bonds (distance) C4'-P energy: -24.591 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -35.472 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: 9 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -468.108377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.108377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108377 (E_RNA) where: Base-Base interactions energy: -333.946 where: short stacking energy: -137.361 Base-Backbone interact. energy: -0.786 local terms energy: -133.375549 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -29.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -370.522868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.522868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.522868 (E_RNA) where: Base-Base interactions energy: -233.549 where: short stacking energy: -123.876 Base-Backbone interact. energy: -0.315 local terms energy: -136.658646 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -31.817 flat angles C4'-P-C4' energy: -27.438 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -339.415721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.415721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.415721 (E_RNA) where: Base-Base interactions energy: -210.042 where: short stacking energy: -97.817 Base-Backbone interact. energy: -0.421 local terms energy: -128.952938 where: bonds (distance) C4'-P energy: -25.197 bonds (distance) P-C4' energy: -24.254 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -27.051 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: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -338.833585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.833585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.833585 (E_RNA) where: Base-Base interactions energy: -223.196 where: short stacking energy: -110.818 Base-Backbone interact. energy: 1.415 local terms energy: -117.051686 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -20.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -298.241839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.241839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.241839 (E_RNA) where: Base-Base interactions energy: -199.591 where: short stacking energy: -94.203 Base-Backbone interact. energy: 2.913 local terms energy: -101.564430 where: bonds (distance) C4'-P energy: -16.751 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -18.385 tors. eta vs tors. theta energy: -12.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -235.805213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.805213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.805213 (E_RNA) where: Base-Base interactions energy: -134.206 where: short stacking energy: -68.122 Base-Backbone interact. energy: 0.028 local terms energy: -101.627618 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -23.587 flat angles P-C4'-P energy: -16.721 tors. eta vs tors. theta energy: -6.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -231.741129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.741129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.741129 (E_RNA) where: Base-Base interactions energy: -141.069 where: short stacking energy: -68.466 Base-Backbone interact. energy: 2.318 local terms energy: -92.990295 where: bonds (distance) C4'-P energy: -33.006 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -4.033 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: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -504.326914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.326914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.326914 (E_RNA) where: Base-Base interactions energy: -341.575 where: short stacking energy: -154.074 Base-Backbone interact. energy: 1.193 local terms energy: -163.944742 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -32.799 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -22.177 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: 2, replica: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -504.539085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.539085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.539085 (E_RNA) where: Base-Base interactions energy: -345.995 where: short stacking energy: -159.646 Base-Backbone interact. energy: -0.226 local terms energy: -158.317760 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -35.991 flat angles P-C4'-P energy: -19.368 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: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -465.975715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.975715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.975715 (E_RNA) where: Base-Base interactions energy: -319.026 where: short stacking energy: -136.661 Base-Backbone interact. energy: -0.950 local terms energy: -145.999344 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -33.933 flat angles P-C4'-P energy: -19.234 tors. eta vs tors. theta energy: -32.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -467.320276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.320276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.320276 (E_RNA) where: Base-Base interactions energy: -310.531 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.245 local terms energy: -156.544534 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -45.579 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: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -368.464036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.464036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.464036 (E_RNA) where: Base-Base interactions energy: -226.933 where: short stacking energy: -123.511 Base-Backbone interact. energy: -0.570 local terms energy: -140.961046 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -29.429 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -23.401 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: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -357.328603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.328603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.328603 (E_RNA) where: Base-Base interactions energy: -222.465 where: short stacking energy: -107.249 Base-Backbone interact. energy: -0.067 local terms energy: -134.796949 where: bonds (distance) C4'-P energy: -25.990 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -29.388 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -28.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -335.816594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.816594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.816594 (E_RNA) where: Base-Base interactions energy: -226.948 where: short stacking energy: -86.590 Base-Backbone interact. energy: 0.451 local terms energy: -109.319014 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -29.461 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -14.682 tors. eta vs tors. theta energy: -17.882 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: 1 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -302.523532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.523532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.523532 (E_RNA) where: Base-Base interactions energy: -192.172 where: short stacking energy: -86.585 Base-Backbone interact. energy: -0.249 local terms energy: -110.102709 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -25.686 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -8.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -242.691834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.691834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.691834 (E_RNA) where: Base-Base interactions energy: -152.489 where: short stacking energy: -78.057 Base-Backbone interact. energy: -0.348 local terms energy: -89.855209 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -3.426 tors. eta vs tors. theta energy: -14.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -221.838692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.838692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.838692 (E_RNA) where: Base-Base interactions energy: -129.629 where: short stacking energy: -74.249 Base-Backbone interact. energy: 0.124 local terms energy: -92.333997 where: bonds (distance) C4'-P energy: -25.536 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -20.137 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -9.994 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: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -493.786845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786845 (E_RNA) where: Base-Base interactions energy: -341.390 where: short stacking energy: -147.951 Base-Backbone interact. energy: -0.488 local terms energy: -151.908563 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -28.444 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -42.154 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: 10 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -508.474884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.474884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.474884 (E_RNA) where: Base-Base interactions energy: -358.786 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.750 local terms energy: -148.938668 where: bonds (distance) C4'-P energy: -29.775 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: -42.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -471.586571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.586571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.586571 (E_RNA) where: Base-Base interactions energy: -327.186 where: short stacking energy: -145.515 Base-Backbone interact. energy: -1.232 local terms energy: -143.168642 where: bonds (distance) C4'-P energy: -30.112 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -27.496 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -454.244650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.244650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.244650 (E_RNA) where: Base-Base interactions energy: -301.829 where: short stacking energy: -147.494 Base-Backbone interact. energy: -0.182 local terms energy: -152.233954 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -40.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -366.686906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.686906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.686906 (E_RNA) where: Base-Base interactions energy: -234.354 where: short stacking energy: -116.983 Base-Backbone interact. energy: 0.603 local terms energy: -132.935677 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -27.695 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -18.229 tors. eta vs tors. theta energy: -32.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -373.646222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.646222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.646222 (E_RNA) where: Base-Base interactions energy: -236.743 where: short stacking energy: -113.111 Base-Backbone interact. energy: -0.647 local terms energy: -136.256141 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -25.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -340.767708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.767708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.767708 (E_RNA) where: Base-Base interactions energy: -198.011 where: short stacking energy: -103.399 Base-Backbone interact. energy: -2.021 local terms energy: -140.735375 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -20.335 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: 8, replica: 1 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -332.505266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.505266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.505266 (E_RNA) where: Base-Base interactions energy: -218.101 where: short stacking energy: -96.153 Base-Backbone interact. energy: -0.117 local terms energy: -114.287174 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -18.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -239.967654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.967654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.967654 (E_RNA) where: Base-Base interactions energy: -146.186 where: short stacking energy: -77.258 Base-Backbone interact. energy: -1.556 local terms energy: -92.225448 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -30.990 flat angles C4'-P-C4' energy: -20.245 flat angles P-C4'-P energy: -12.991 tors. eta vs tors. theta energy: -10.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -210.754012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.754012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.754012 (E_RNA) where: Base-Base interactions energy: -112.989 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.218 local terms energy: -97.547917 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -23.105 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -8.914 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: 10 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -514.842924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.842924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.842924 (E_RNA) where: Base-Base interactions energy: -353.780 where: short stacking energy: -164.457 Base-Backbone interact. energy: 2.554 local terms energy: -163.616177 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -30.703 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -477.609783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.609783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.609783 (E_RNA) where: Base-Base interactions energy: -333.842 where: short stacking energy: -142.035 Base-Backbone interact. energy: 0.294 local terms energy: -144.062366 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -21.702 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: 3, replica: 9 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -457.857085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.857085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.857085 (E_RNA) where: Base-Base interactions energy: -313.119 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.489 local terms energy: -144.249491 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.776 flat angles P-C4'-P energy: -20.261 tors. eta vs tors. theta energy: -38.895 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: 8 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -453.900262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.900262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.900262 (E_RNA) where: Base-Base interactions energy: -296.498 where: short stacking energy: -141.950 Base-Backbone interact. energy: -0.342 local terms energy: -157.060007 where: bonds (distance) C4'-P energy: -33.619 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -39.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -404.123649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.123649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.123649 (E_RNA) where: Base-Base interactions energy: -273.603 where: short stacking energy: -127.063 Base-Backbone interact. energy: -0.970 local terms energy: -129.550284 where: bonds (distance) C4'-P energy: -23.375 bonds (distance) P-C4' energy: -23.284 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -29.327 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: 5 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -362.302094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.302094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.302094 (E_RNA) where: Base-Base interactions energy: -231.327 where: short stacking energy: -115.862 Base-Backbone interact. energy: -1.627 local terms energy: -129.348377 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -16.842 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: 7, replica: 1 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -370.363362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.363362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.363362 (E_RNA) where: Base-Base interactions energy: -258.507 where: short stacking energy: -104.403 Base-Backbone interact. energy: -0.302 local terms energy: -111.554168 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -23.306 flat angles C4'-P-C4' energy: -21.258 flat angles P-C4'-P energy: -16.975 tors. eta vs tors. theta energy: -20.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -314.956140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.956140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.956140 (E_RNA) where: Base-Base interactions energy: -190.466 where: short stacking energy: -89.077 Base-Backbone interact. energy: 0.602 local terms energy: -125.092146 where: bonds (distance) C4'-P energy: -35.466 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -21.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -235.247589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.247589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.247589 (E_RNA) where: Base-Base interactions energy: -130.058 where: short stacking energy: -75.725 Base-Backbone interact. energy: -0.891 local terms energy: -104.298415 where: bonds (distance) C4'-P energy: -29.220 bonds (distance) P-C4' energy: -29.207 flat angles C4'-P-C4' energy: -22.731 flat angles P-C4'-P energy: -13.957 tors. eta vs tors. theta energy: -9.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -157.255624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.255624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.255624 (E_RNA) where: Base-Base interactions energy: -79.207 where: short stacking energy: -55.398 Base-Backbone interact. energy: 2.897 local terms energy: -80.945531 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -15.278 tors. eta vs tors. theta energy: -3.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -518.628987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.628987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.628987 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -164.414 Base-Backbone interact. energy: -0.209 local terms energy: -163.824908 where: bonds (distance) C4'-P energy: -29.760 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -34.643 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -44.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -495.179366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.179366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.179366 (E_RNA) where: Base-Base interactions energy: -348.916 where: short stacking energy: -143.526 Base-Backbone interact. energy: 0.345 local terms energy: -146.607622 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -26.957 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.373 tors. eta vs tors. theta energy: -42.210 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: 71 Temperature: 1.000000 Total energy: -438.711438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.711438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.711438 (E_RNA) where: Base-Base interactions energy: -307.322 where: short stacking energy: -123.405 Base-Backbone interact. energy: -0.840 local terms energy: -130.549107 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -28.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -453.325622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.325622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.325622 (E_RNA) where: Base-Base interactions energy: -304.523 where: short stacking energy: -139.603 Base-Backbone interact. energy: -0.624 local terms energy: -148.179098 where: bonds (distance) C4'-P energy: -29.649 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -40.576 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: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -392.832323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.832323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.832323 (E_RNA) where: Base-Base interactions energy: -250.882 where: short stacking energy: -132.664 Base-Backbone interact. energy: -0.390 local terms energy: -141.560470 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -30.781 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -32.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -359.922747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.922747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.922747 (E_RNA) where: Base-Base interactions energy: -241.652 where: short stacking energy: -115.536 Base-Backbone interact. energy: -0.310 local terms energy: -117.960804 where: bonds (distance) C4'-P energy: -25.457 bonds (distance) P-C4' energy: -19.878 flat angles C4'-P-C4' energy: -28.126 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -19.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -349.265939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.265939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.265939 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.388 local terms energy: -118.615763 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -25.171 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -26.767 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: 8, replica: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -351.629767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.629767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.629767 (E_RNA) where: Base-Base interactions energy: -232.793 where: short stacking energy: -111.040 Base-Backbone interact. energy: -0.044 local terms energy: -118.792090 where: bonds (distance) C4'-P energy: -16.773 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -23.812 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -29.201 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: 9, replica: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -248.080569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.080569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.080569 (E_RNA) where: Base-Base interactions energy: -133.986 where: short stacking energy: -67.197 Base-Backbone interact. energy: -0.404 local terms energy: -113.690506 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -23.478 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -14.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -152.446092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.446092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.446092 (E_RNA) where: Base-Base interactions energy: -67.844 where: short stacking energy: -42.674 Base-Backbone interact. energy: -0.407 local terms energy: -84.195430 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.394 flat angles P-C4'-P energy: -11.385 tors. eta vs tors. theta energy: 3.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -525.834648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.834648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.834648 (E_RNA) where: Base-Base interactions energy: -365.213 where: short stacking energy: -165.017 Base-Backbone interact. energy: -1.458 local terms energy: -159.162977 where: bonds (distance) C4'-P energy: -26.779 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -32.893 flat angles P-C4'-P energy: -27.178 tors. eta vs tors. theta energy: -45.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -479.682207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.682207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.682207 (E_RNA) where: Base-Base interactions energy: -322.264 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.615 local terms energy: -156.803542 where: bonds (distance) C4'-P energy: -29.030 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -43.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -448.034860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.034860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.034860 (E_RNA) where: Base-Base interactions energy: -313.303 where: short stacking energy: -141.763 Base-Backbone interact. energy: 1.495 local terms energy: -136.226139 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -33.459 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: 9 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -443.571757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.571757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.571757 (E_RNA) where: Base-Base interactions energy: -310.382 where: short stacking energy: -133.907 Base-Backbone interact. energy: -0.642 local terms energy: -132.547641 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -26.202 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -30.714 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: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -394.296436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.296436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.296436 (E_RNA) where: Base-Base interactions energy: -267.025 where: short stacking energy: -119.770 Base-Backbone interact. energy: -0.294 local terms energy: -126.976781 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -28.103 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -16.120 tors. eta vs tors. theta energy: -27.272 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: 1 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -352.179346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.179346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.179346 (E_RNA) where: Base-Base interactions energy: -234.073 where: short stacking energy: -115.731 Base-Backbone interact. energy: -0.277 local terms energy: -117.828900 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -21.466 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -27.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -336.596060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.596060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.596060 (E_RNA) where: Base-Base interactions energy: -201.040 where: short stacking energy: -101.779 Base-Backbone interact. energy: -0.550 local terms energy: -135.006382 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -13.659 tors. eta vs tors. theta energy: -28.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -330.074430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.074430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.074430 (E_RNA) where: Base-Base interactions energy: -212.523 where: short stacking energy: -108.291 Base-Backbone interact. energy: -0.111 local terms energy: -117.440407 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -24.873 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -23.086 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: 9, replica: 6 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -235.306117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.306117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.306117 (E_RNA) where: Base-Base interactions energy: -133.224 where: short stacking energy: -81.377 Base-Backbone interact. energy: -0.208 local terms energy: -101.873523 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -20.949 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -13.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -154.329306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.329306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.329306 (E_RNA) where: Base-Base interactions energy: -64.422 where: short stacking energy: -52.786 Base-Backbone interact. energy: -0.992 local terms energy: -88.914903 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -19.815 flat angles C4'-P-C4' energy: -20.566 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -3.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -517.553130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.553130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.553130 (E_RNA) where: Base-Base interactions energy: -363.841 where: short stacking energy: -157.432 Base-Backbone interact. energy: -0.932 local terms energy: -152.780309 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -31.763 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -43.491 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: 2, replica: 4 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -512.666007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.666007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.666007 (E_RNA) where: Base-Base interactions energy: -355.779 where: short stacking energy: -149.783 Base-Backbone interact. energy: -0.949 local terms energy: -155.938026 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.551 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: 3, replica: 8 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -463.246111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.246111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.246111 (E_RNA) where: Base-Base interactions energy: -313.915 where: short stacking energy: -132.456 Base-Backbone interact. energy: -0.014 local terms energy: -149.317252 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -32.601 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -22.955 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: 4, replica: 9 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -470.334777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.334777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.334777 (E_RNA) where: Base-Base interactions energy: -339.093 where: short stacking energy: -146.766 Base-Backbone interact. energy: -1.153 local terms energy: -130.088874 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -19.354 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -16.978 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: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -388.335681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.335681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.335681 (E_RNA) where: Base-Base interactions energy: -255.077 where: short stacking energy: -129.492 Base-Backbone interact. energy: -0.733 local terms energy: -132.525609 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -15.090 tors. eta vs tors. theta energy: -30.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -373.395793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.395793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.395793 (E_RNA) where: Base-Base interactions energy: -235.702 where: short stacking energy: -107.769 Base-Backbone interact. energy: -0.334 local terms energy: -137.359862 where: bonds (distance) C4'-P energy: -30.099 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -19.042 tors. eta vs tors. theta energy: -28.057 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: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -333.002902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.002902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.002902 (E_RNA) where: Base-Base interactions energy: -206.183 where: short stacking energy: -120.347 Base-Backbone interact. energy: 0.809 local terms energy: -127.628512 where: bonds (distance) C4'-P energy: -29.047 bonds (distance) P-C4' energy: -31.390 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -13.245 tors. eta vs tors. theta energy: -23.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -340.588954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.588954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.588954 (E_RNA) where: Base-Base interactions energy: -206.478 where: short stacking energy: -98.461 Base-Backbone interact. energy: -1.221 local terms energy: -132.890156 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -29.654 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -23.012 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -244.099316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.099316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.099316 (E_RNA) where: Base-Base interactions energy: -143.593 where: short stacking energy: -77.663 Base-Backbone interact. energy: -0.867 local terms energy: -99.638847 where: bonds (distance) C4'-P energy: -22.670 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -20.779 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -14.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -148.886012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.886012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.886012 (E_RNA) where: Base-Base interactions energy: -71.591 where: short stacking energy: -57.152 Base-Backbone interact. energy: 2.444 local terms energy: -79.739145 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -22.386 flat angles P-C4'-P energy: -9.643 tors. eta vs tors. theta energy: -4.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -504.773167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.773167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.773167 (E_RNA) where: Base-Base interactions energy: -339.078 where: short stacking energy: -156.981 Base-Backbone interact. energy: -1.147 local terms energy: -164.548291 where: bonds (distance) C4'-P energy: -26.320 bonds (distance) P-C4' energy: -31.776 flat angles C4'-P-C4' energy: -37.272 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -46.409 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: 74 Temperature: 0.950000 Total energy: -502.247880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.247880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.247880 (E_RNA) where: Base-Base interactions energy: -356.604 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.892 local terms energy: -144.752099 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.247 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -19.850 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: 3, replica: 8 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -467.228982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.228982 (E_RNA) where: Base-Base interactions energy: -311.648 where: short stacking energy: -147.525 Base-Backbone interact. energy: -0.823 local terms energy: -154.757487 where: bonds (distance) C4'-P energy: -32.466 bonds (distance) P-C4' energy: -25.310 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -40.930 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -474.004399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.004399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.004399 (E_RNA) where: Base-Base interactions energy: -332.997 where: short stacking energy: -140.221 Base-Backbone interact. energy: -2.907 local terms energy: -138.099682 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.082 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -36.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -384.302814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.302814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.302814 (E_RNA) where: Base-Base interactions energy: -257.342 where: short stacking energy: -116.924 Base-Backbone interact. energy: -0.423 local terms energy: -126.537540 where: bonds (distance) C4'-P energy: -23.094 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -19.543 tors. eta vs tors. theta energy: -22.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -374.218599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.218599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.218599 (E_RNA) where: Base-Base interactions energy: -239.499 where: short stacking energy: -124.344 Base-Backbone interact. energy: -0.312 local terms energy: -134.406995 where: bonds (distance) C4'-P energy: -32.509 bonds (distance) P-C4' energy: -29.922 flat angles C4'-P-C4' energy: -27.690 flat angles P-C4'-P energy: -12.645 tors. eta vs tors. theta energy: -31.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -335.146378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.146378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.146378 (E_RNA) where: Base-Base interactions energy: -204.069 where: short stacking energy: -98.455 Base-Backbone interact. energy: -0.419 local terms energy: -130.658528 where: bonds (distance) C4'-P energy: -24.250 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -18.341 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: 8, replica: 5 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -324.707405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.707405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.707405 (E_RNA) where: Base-Base interactions energy: -206.827 where: short stacking energy: -96.548 Base-Backbone interact. energy: -0.024 local terms energy: -117.855837 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.797 flat angles P-C4'-P energy: -15.516 tors. eta vs tors. theta energy: -21.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -241.038977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.038977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.038977 (E_RNA) where: Base-Base interactions energy: -138.475 where: short stacking energy: -73.461 Base-Backbone interact. energy: -0.382 local terms energy: -102.181545 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -25.083 flat angles C4'-P-C4' energy: -24.839 flat angles P-C4'-P energy: -17.084 tors. eta vs tors. theta energy: -11.407 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: 7 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -142.715657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.715657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.715657 (E_RNA) where: Base-Base interactions energy: -69.042 where: short stacking energy: -48.310 Base-Backbone interact. energy: -0.210 local terms energy: -73.463499 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -22.451 flat angles C4'-P-C4' energy: -12.589 flat angles P-C4'-P energy: -14.857 tors. eta vs tors. theta energy: 5.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -497.526128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.526128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.526128 (E_RNA) where: Base-Base interactions energy: -344.678 where: short stacking energy: -152.931 Base-Backbone interact. energy: -0.431 local terms energy: -152.417038 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -44.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -494.829582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.829582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.829582 (E_RNA) where: Base-Base interactions energy: -343.642 where: short stacking energy: -145.018 Base-Backbone interact. energy: -1.650 local terms energy: -149.538020 where: bonds (distance) C4'-P energy: -29.865 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -463.121687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.121687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.121687 (E_RNA) where: Base-Base interactions energy: -317.142 where: short stacking energy: -139.345 Base-Backbone interact. energy: -0.866 local terms energy: -145.113795 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -475.426666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.426666 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -131.742 Base-Backbone interact. energy: -1.828 local terms energy: -139.456890 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -396.012297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.012297 (E_RNA) where: Base-Base interactions energy: -264.357 where: short stacking energy: -136.529 Base-Backbone interact. energy: -0.827 local terms energy: -130.828184 where: bonds (distance) C4'-P energy: -17.899 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -24.679 tors. eta vs tors. theta energy: -35.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -359.225191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.225191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.225191 (E_RNA) where: Base-Base interactions energy: -246.172 where: short stacking energy: -113.777 Base-Backbone interact. energy: -0.428 local terms energy: -112.624936 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -20.907 flat angles C4'-P-C4' energy: -20.424 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -28.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -356.445661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.445661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.445661 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -112.925 Base-Backbone interact. energy: -0.193 local terms energy: -112.448872 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -18.369 flat angles C4'-P-C4' energy: -25.336 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -25.270 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: 5 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -359.177093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.177093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.177093 (E_RNA) where: Base-Base interactions energy: -233.113 where: short stacking energy: -104.588 Base-Backbone interact. energy: -0.548 local terms energy: -125.516055 where: bonds (distance) C4'-P energy: -23.609 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -21.783 tors. eta vs tors. theta energy: -22.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -259.806863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.806863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.806863 (E_RNA) where: Base-Base interactions energy: -151.183 where: short stacking energy: -71.332 Base-Backbone interact. energy: -0.360 local terms energy: -108.264056 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -25.144 flat angles C4'-P-C4' energy: -27.357 flat angles P-C4'-P energy: -13.983 tors. eta vs tors. theta energy: -11.371 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: 10, replica: 7 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -160.132815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.132815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.132815 (E_RNA) where: Base-Base interactions energy: -84.645 where: short stacking energy: -77.225 Base-Backbone interact. energy: -0.801 local terms energy: -74.687383 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -17.523 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -7.721 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -501.000307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.000307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.000307 (E_RNA) where: Base-Base interactions energy: -347.902 where: short stacking energy: -155.993 Base-Backbone interact. energy: -0.848 local terms energy: -152.250554 where: bonds (distance) C4'-P energy: -29.423 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -31.500 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -43.083 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: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -498.699769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.699769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.699769 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -144.156 Base-Backbone interact. energy: -0.067 local terms energy: -158.836141 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -40.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -472.336768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.336768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.336768 (E_RNA) where: Base-Base interactions energy: -327.609 where: short stacking energy: -134.478 Base-Backbone interact. energy: 0.439 local terms energy: -145.167437 where: bonds (distance) C4'-P energy: -30.795 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -31.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -470.830249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.830249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830249 (E_RNA) where: Base-Base interactions energy: -320.223 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.930 local terms energy: -149.677846 where: bonds (distance) C4'-P energy: -30.082 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -16.556 tors. eta vs tors. theta energy: -42.503 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: 5, replica: 2 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -390.527454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.527454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.527454 (E_RNA) where: Base-Base interactions energy: -261.131 where: short stacking energy: -113.716 Base-Backbone interact. energy: -0.722 local terms energy: -128.674664 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.581 tors. eta vs tors. theta energy: -27.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -386.444349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.444349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.444349 (E_RNA) where: Base-Base interactions energy: -262.724 where: short stacking energy: -122.038 Base-Backbone interact. energy: -0.485 local terms energy: -123.235545 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -14.379 tors. eta vs tors. theta energy: -31.091 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -358.532904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.532904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.532904 (E_RNA) where: Base-Base interactions energy: -234.473 where: short stacking energy: -108.533 Base-Backbone interact. energy: -1.131 local terms energy: -122.928433 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -22.823 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -24.371 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -322.574233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.574233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.574233 (E_RNA) where: Base-Base interactions energy: -209.859 where: short stacking energy: -105.827 Base-Backbone interact. energy: -0.073 local terms energy: -112.641863 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -25.904 flat angles P-C4'-P energy: -8.231 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: 9, replica: 6 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -249.832145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.832145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.832145 (E_RNA) where: Base-Base interactions energy: -145.198 where: short stacking energy: -73.854 Base-Backbone interact. energy: -0.431 local terms energy: -104.202782 where: bonds (distance) C4'-P energy: -28.551 bonds (distance) P-C4' energy: -29.298 flat angles C4'-P-C4' energy: -22.032 flat angles P-C4'-P energy: -12.990 tors. eta vs tors. theta energy: -11.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -136.397545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.397545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.397545 (E_RNA) where: Base-Base interactions energy: -51.190 where: short stacking energy: -50.771 Base-Backbone interact. energy: -0.332 local terms energy: -84.875479 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -26.602 flat angles C4'-P-C4' energy: -18.052 flat angles P-C4'-P energy: -10.366 tors. eta vs tors. theta energy: -6.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -506.271995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.271995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.271995 (E_RNA) where: Base-Base interactions energy: -343.159 where: short stacking energy: -161.522 Base-Backbone interact. energy: -0.161 local terms energy: -162.952217 where: bonds (distance) C4'-P energy: -29.077 bonds (distance) P-C4' energy: -35.372 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -46.039 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -511.151704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.151704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.151704 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -142.532 Base-Backbone interact. energy: -1.242 local terms energy: -147.658448 where: bonds (distance) C4'-P energy: -21.359 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -32.978 flat angles P-C4'-P energy: -22.595 tors. eta vs tors. theta energy: -38.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -485.813485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.813485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.813485 (E_RNA) where: Base-Base interactions energy: -337.063 where: short stacking energy: -145.150 Base-Backbone interact. energy: -0.566 local terms energy: -148.184606 where: bonds (distance) C4'-P energy: -31.699 bonds (distance) P-C4' energy: -30.008 flat angles C4'-P-C4' energy: -28.817 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -37.799 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: 8 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -460.044066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.044066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.044066 (E_RNA) where: Base-Base interactions energy: -314.271 where: short stacking energy: -140.154 Base-Backbone interact. energy: -1.356 local terms energy: -144.418038 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -18.583 tors. eta vs tors. theta energy: -39.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -396.681276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.681276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.681276 (E_RNA) where: Base-Base interactions energy: -272.170 where: short stacking energy: -128.500 Base-Backbone interact. energy: -2.514 local terms energy: -121.996931 where: bonds (distance) C4'-P energy: -22.859 bonds (distance) P-C4' energy: -32.242 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -6.358 tors. eta vs tors. theta energy: -33.106 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: 5 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -347.287472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.287472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.287472 (E_RNA) where: Base-Base interactions energy: -223.882 where: short stacking energy: -110.212 Base-Backbone interact. energy: -0.385 local terms energy: -123.020659 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -26.699 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -13.466 tors. eta vs tors. theta energy: -23.827 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: 77 Temperature: 1.200000 Total energy: -351.009779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.009779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.009779 (E_RNA) where: Base-Base interactions energy: -240.748 where: short stacking energy: -108.726 Base-Backbone interact. energy: -0.474 local terms energy: -109.788083 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -22.178 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -14.074 tors. eta vs tors. theta energy: -22.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -312.978429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.978429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.978429 (E_RNA) where: Base-Base interactions energy: -199.522 where: short stacking energy: -90.530 Base-Backbone interact. energy: 0.682 local terms energy: -114.138714 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -16.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -248.294917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.294917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.294917 (E_RNA) where: Base-Base interactions energy: -139.295 where: short stacking energy: -86.458 Base-Backbone interact. energy: -0.570 local terms energy: -108.430187 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -25.253 flat angles C4'-P-C4' energy: -26.626 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -10.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -167.443139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.443139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.443139 (E_RNA) where: Base-Base interactions energy: -64.611 where: short stacking energy: -63.044 Base-Backbone interact. energy: -0.218 local terms energy: -102.614025 where: bonds (distance) C4'-P energy: -25.631 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -23.896 flat angles P-C4'-P energy: -12.503 tors. eta vs tors. theta energy: -12.567 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: 10 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -511.627287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.627287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.627287 (E_RNA) where: Base-Base interactions energy: -346.775 where: short stacking energy: -165.914 Base-Backbone interact. energy: -1.581 local terms energy: -163.271285 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -48.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -501.574517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.574517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.574517 (E_RNA) where: Base-Base interactions energy: -363.315 where: short stacking energy: -141.450 Base-Backbone interact. energy: -1.923 local terms energy: -136.336320 where: bonds (distance) C4'-P energy: -25.946 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -24.054 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -500.065344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.065344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.065344 (E_RNA) where: Base-Base interactions energy: -353.181 where: short stacking energy: -154.040 Base-Backbone interact. energy: -0.488 local terms energy: -146.395834 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -40.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -453.527282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.527282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.527282 (E_RNA) where: Base-Base interactions energy: -316.241 where: short stacking energy: -135.062 Base-Backbone interact. energy: -0.847 local terms energy: -136.439867 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -17.688 flat angles C4'-P-C4' energy: -29.658 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -37.546 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: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -404.677739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.677739 (E_RNA) where: Base-Base interactions energy: -271.591 where: short stacking energy: -124.017 Base-Backbone interact. energy: -0.682 local terms energy: -132.404590 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -34.300 flat angles C4'-P-C4' energy: -17.922 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -29.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -386.278498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.278498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.278498 (E_RNA) where: Base-Base interactions energy: -244.803 where: short stacking energy: -117.219 Base-Backbone interact. energy: -1.002 local terms energy: -140.473707 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -34.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -358.582178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.582178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.582178 (E_RNA) where: Base-Base interactions energy: -242.023 where: short stacking energy: -111.926 Base-Backbone interact. energy: -0.682 local terms energy: -115.877271 where: bonds (distance) C4'-P energy: -22.452 bonds (distance) P-C4' energy: -26.579 flat angles C4'-P-C4' energy: -26.214 flat angles P-C4'-P energy: -18.887 tors. eta vs tors. theta energy: -21.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -324.694560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.694560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.694560 (E_RNA) where: Base-Base interactions energy: -217.733 where: short stacking energy: -109.630 Base-Backbone interact. energy: 1.662 local terms energy: -108.623678 where: bonds (distance) C4'-P energy: -20.768 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -12.444 tors. eta vs tors. theta energy: -22.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -255.887912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.887912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.887912 (E_RNA) where: Base-Base interactions energy: -153.045 where: short stacking energy: -74.055 Base-Backbone interact. energy: -0.342 local terms energy: -102.500901 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -9.820 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: 10, replica: 7 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -208.974187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.974187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.974187 (E_RNA) where: Base-Base interactions energy: -118.578 where: short stacking energy: -79.496 Base-Backbone interact. energy: -0.065 local terms energy: -90.331262 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -18.977 flat angles C4'-P-C4' energy: -21.825 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -13.411 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: 79 Temperature: 0.900000 Total energy: -508.744748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.744748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.744748 (E_RNA) where: Base-Base interactions energy: -344.705 where: short stacking energy: -161.076 Base-Backbone interact. energy: 0.075 local terms energy: -164.115200 where: bonds (distance) C4'-P energy: -32.966 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -19.733 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -508.621017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.621017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.621017 (E_RNA) where: Base-Base interactions energy: -347.830 where: short stacking energy: -149.196 Base-Backbone interact. energy: -1.064 local terms energy: -159.727048 where: bonds (distance) C4'-P energy: -31.824 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -44.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -482.190287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.190287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.190287 (E_RNA) where: Base-Base interactions energy: -333.307 where: short stacking energy: -141.661 Base-Backbone interact. energy: 2.058 local terms energy: -150.940670 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -29.359 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -452.575074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.575074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.575074 (E_RNA) where: Base-Base interactions energy: -306.919 where: short stacking energy: -143.345 Base-Backbone interact. energy: 0.280 local terms energy: -145.936630 where: bonds (distance) C4'-P energy: -26.469 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -18.862 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: 5, replica: 2 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -386.599444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.599444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.599444 (E_RNA) where: Base-Base interactions energy: -252.144 where: short stacking energy: -93.747 Base-Backbone interact. energy: 1.022 local terms energy: -135.477292 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -24.699 tors. eta vs tors. theta energy: -21.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -378.838180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.838180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.838180 (E_RNA) where: Base-Base interactions energy: -255.163 where: short stacking energy: -118.613 Base-Backbone interact. energy: -0.093 local terms energy: -123.581779 where: bonds (distance) C4'-P energy: -25.425 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -33.772 flat angles P-C4'-P energy: -15.498 tors. eta vs tors. theta energy: -28.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -356.798657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.798657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.798657 (E_RNA) where: Base-Base interactions energy: -222.359 where: short stacking energy: -110.855 Base-Backbone interact. energy: -0.833 local terms energy: -133.606855 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -31.217 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -27.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -330.773499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.773499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.773499 (E_RNA) where: Base-Base interactions energy: -217.930 where: short stacking energy: -106.270 Base-Backbone interact. energy: -0.512 local terms energy: -112.331509 where: bonds (distance) C4'-P energy: -15.571 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -12.887 tors. eta vs tors. theta energy: -21.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -271.310344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.310344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.310344 (E_RNA) where: Base-Base interactions energy: -164.323 where: short stacking energy: -87.680 Base-Backbone interact. energy: -0.118 local terms energy: -106.869635 where: bonds (distance) C4'-P energy: -21.635 bonds (distance) P-C4' energy: -31.407 flat angles C4'-P-C4' energy: -22.313 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -18.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -140.464162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.464162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.464162 (E_RNA) where: Base-Base interactions energy: -57.598 where: short stacking energy: -45.872 Base-Backbone interact. energy: -0.534 local terms energy: -82.332214 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -19.244 flat angles P-C4'-P energy: -9.409 tors. eta vs tors. theta energy: 4.141 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: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -513.797723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.797723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.797723 (E_RNA) where: Base-Base interactions energy: -361.681 where: short stacking energy: -153.080 Base-Backbone interact. energy: 0.004 local terms energy: -152.120810 where: bonds (distance) C4'-P energy: -30.728 bonds (distance) P-C4' energy: -25.365 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -496.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.473961 (E_RNA) where: Base-Base interactions energy: -336.444 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.763 local terms energy: -159.267097 where: bonds (distance) C4'-P energy: -31.154 bonds (distance) P-C4' energy: -31.077 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -471.301292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.301292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.301292 (E_RNA) where: Base-Base interactions energy: -323.786 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.240 local terms energy: -147.274621 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -22.958 flat angles C4'-P-C4' energy: -36.085 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -40.932 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: 4, replica: 9 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -463.938682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.938682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.938682 (E_RNA) where: Base-Base interactions energy: -319.372 where: short stacking energy: -134.921 Base-Backbone interact. energy: -1.274 local terms energy: -143.292811 where: bonds (distance) C4'-P energy: -28.576 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -29.488 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -33.878 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: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -385.194864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.194864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.194864 (E_RNA) where: Base-Base interactions energy: -260.942 where: short stacking energy: -109.921 Base-Backbone interact. energy: -2.567 local terms energy: -121.685914 where: bonds (distance) C4'-P energy: -20.523 bonds (distance) P-C4' energy: -30.463 flat angles C4'-P-C4' energy: -27.440 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -349.066190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.066190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.066190 (E_RNA) where: Base-Base interactions energy: -222.419 where: short stacking energy: -101.684 Base-Backbone interact. energy: -2.383 local terms energy: -124.264016 where: bonds (distance) C4'-P energy: -29.469 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -23.483 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -343.916475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.916475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.916475 (E_RNA) where: Base-Base interactions energy: -220.878 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.527 local terms energy: -122.511382 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -10.456 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: 8, replica: 3 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -334.934865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.934865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.934865 (E_RNA) where: Base-Base interactions energy: -216.337 where: short stacking energy: -103.881 Base-Backbone interact. energy: -1.005 local terms energy: -117.592973 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -24.690 flat angles P-C4'-P energy: -11.902 tors. eta vs tors. theta energy: -26.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -261.176855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.176855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.176855 (E_RNA) where: Base-Base interactions energy: -150.535 where: short stacking energy: -85.640 Base-Backbone interact. energy: -0.300 local terms energy: -110.341598 where: bonds (distance) C4'-P energy: -21.132 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -20.293 tors. eta vs tors. theta energy: -15.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -148.025123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.025123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.025123 (E_RNA) where: Base-Base interactions energy: -54.555 where: short stacking energy: -42.689 Base-Backbone interact. energy: -1.080 local terms energy: -92.389519 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -26.284 flat angles C4'-P-C4' energy: -23.277 flat angles P-C4'-P energy: -15.835 tors. eta vs tors. theta energy: -4.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -506.403998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.403998 (E_RNA) where: Base-Base interactions energy: -354.725 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.919 local terms energy: -150.760590 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -22.443 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: 2, replica: 8 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -477.624515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.624515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.624515 (E_RNA) where: Base-Base interactions energy: -334.048 where: short stacking energy: -146.204 Base-Backbone interact. energy: -0.068 local terms energy: -143.508248 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -27.993 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -37.381 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: 81 Temperature: 1.000000 Total energy: -475.647899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.647899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.647899 (E_RNA) where: Base-Base interactions energy: -322.424 where: short stacking energy: -138.118 Base-Backbone interact. energy: -0.146 local terms energy: -153.077361 where: bonds (distance) C4'-P energy: -29.445 bonds (distance) P-C4' energy: -28.918 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -22.712 tors. eta vs tors. theta energy: -44.080 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: 9 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -464.086493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.086493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.086493 (E_RNA) where: Base-Base interactions energy: -324.978 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.745 local terms energy: -138.363617 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -30.456 flat angles C4'-P-C4' energy: -25.994 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -37.938 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -375.848727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.848727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.848727 (E_RNA) where: Base-Base interactions energy: -247.248 where: short stacking energy: -110.462 Base-Backbone interact. energy: -1.132 local terms energy: -127.468854 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -33.173 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -13.075 tors. eta vs tors. theta energy: -22.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -366.352126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352126 (E_RNA) where: Base-Base interactions energy: -228.440 where: short stacking energy: -120.024 Base-Backbone interact. energy: 0.963 local terms energy: -138.875259 where: bonds (distance) C4'-P energy: -33.312 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -14.756 tors. eta vs tors. theta energy: -32.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -318.122995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.122995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.122995 (E_RNA) where: Base-Base interactions energy: -208.681 where: short stacking energy: -86.003 Base-Backbone interact. energy: -1.273 local terms energy: -108.169341 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.852 flat angles C4'-P-C4' energy: -23.816 flat angles P-C4'-P energy: -10.606 tors. eta vs tors. theta energy: -14.797 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: 8, replica: 3 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -339.728423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.728423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.728423 (E_RNA) where: Base-Base interactions energy: -214.870 where: short stacking energy: -89.265 Base-Backbone interact. energy: -1.096 local terms energy: -123.762557 where: bonds (distance) C4'-P energy: -19.238 bonds (distance) P-C4' energy: -28.656 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -20.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -250.223081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.223081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.223081 (E_RNA) where: Base-Base interactions energy: -141.873 where: short stacking energy: -59.190 Base-Backbone interact. energy: -0.841 local terms energy: -107.509232 where: bonds (distance) C4'-P energy: -28.026 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -7.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -171.613945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.613945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.613945 (E_RNA) where: Base-Base interactions energy: -82.345 where: short stacking energy: -56.991 Base-Backbone interact. energy: 1.382 local terms energy: -90.650981 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -21.099 flat angles C4'-P-C4' energy: -24.724 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -1.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -506.908847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.908847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.908847 (E_RNA) where: Base-Base interactions energy: -356.222 where: short stacking energy: -142.675 Base-Backbone interact. energy: -0.723 local terms energy: -149.963741 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -489.364523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.364523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.364523 (E_RNA) where: Base-Base interactions energy: -345.604 where: short stacking energy: -148.810 Base-Backbone interact. energy: -0.087 local terms energy: -143.673621 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -24.754 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -44.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -487.242510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.242510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.242510 (E_RNA) where: Base-Base interactions energy: -328.416 where: short stacking energy: -142.835 Base-Backbone interact. energy: -0.108 local terms energy: -158.718951 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -32.826 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.337 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -465.783198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.783198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.783198 (E_RNA) where: Base-Base interactions energy: -322.740 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.533 local terms energy: -142.510909 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -28.478 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -15.646 tors. eta vs tors. theta energy: -38.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -398.502117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.502117 (E_RNA) where: Base-Base interactions energy: -264.293 where: short stacking energy: -120.098 Base-Backbone interact. energy: -0.993 local terms energy: -133.216802 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -372.099581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.099581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.099581 (E_RNA) where: Base-Base interactions energy: -240.637 where: short stacking energy: -124.309 Base-Backbone interact. energy: -0.402 local terms energy: -131.060790 where: bonds (distance) C4'-P energy: -28.169 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.549 tors. eta vs tors. theta energy: -27.463 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: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -355.256729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.256729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.256729 (E_RNA) where: Base-Base interactions energy: -228.075 where: short stacking energy: -114.490 Base-Backbone interact. energy: -0.111 local terms energy: -127.071502 where: bonds (distance) C4'-P energy: -26.638 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -30.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -309.756997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.756997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.756997 (E_RNA) where: Base-Base interactions energy: -195.641 where: short stacking energy: -99.675 Base-Backbone interact. energy: -0.514 local terms energy: -113.602299 where: bonds (distance) C4'-P energy: -18.825 bonds (distance) P-C4' energy: -28.989 flat angles C4'-P-C4' energy: -23.871 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -23.819 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -244.496028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.496028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.496028 (E_RNA) where: Base-Base interactions energy: -148.643 where: short stacking energy: -83.952 Base-Backbone interact. energy: -0.420 local terms energy: -95.432977 where: bonds (distance) C4'-P energy: -26.817 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -19.110 flat angles P-C4'-P energy: -13.103 tors. eta vs tors. theta energy: -8.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -142.677276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.677276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.677276 (E_RNA) where: Base-Base interactions energy: -45.328 where: short stacking energy: -41.586 Base-Backbone interact. energy: -0.280 local terms energy: -97.068506 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -26.132 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -0.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -515.584459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.584459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.584459 (E_RNA) where: Base-Base interactions energy: -359.118 where: short stacking energy: -151.560 Base-Backbone interact. energy: 0.535 local terms energy: -157.000841 where: bonds (distance) C4'-P energy: -25.409 bonds (distance) P-C4' energy: -31.104 flat angles C4'-P-C4' energy: -34.065 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -43.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -509.672647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.672647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.672647 (E_RNA) where: Base-Base interactions energy: -350.474 where: short stacking energy: -164.957 Base-Backbone interact. energy: -0.146 local terms energy: -159.052560 where: bonds (distance) C4'-P energy: -30.879 bonds (distance) P-C4' energy: -28.701 flat angles C4'-P-C4' energy: -34.222 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -39.370 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: 8 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -477.843409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.843409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.843409 (E_RNA) where: Base-Base interactions energy: -323.998 where: short stacking energy: -140.384 Base-Backbone interact. energy: -0.309 local terms energy: -153.536417 where: bonds (distance) C4'-P energy: -29.090 bonds (distance) P-C4' energy: -34.366 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -458.485171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.485171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.485171 (E_RNA) where: Base-Base interactions energy: -310.801 where: short stacking energy: -131.093 Base-Backbone interact. energy: -0.165 local terms energy: -147.518914 where: bonds (distance) C4'-P energy: -30.595 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -30.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -366.465657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.465657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.465657 (E_RNA) where: Base-Base interactions energy: -234.605 where: short stacking energy: -108.361 Base-Backbone interact. energy: -1.857 local terms energy: -130.003732 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -30.577 flat angles C4'-P-C4' energy: -24.189 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -27.397 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: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -366.527108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.527108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527108 (E_RNA) where: Base-Base interactions energy: -235.153 where: short stacking energy: -120.588 Base-Backbone interact. energy: -1.193 local terms energy: -130.180980 where: bonds (distance) C4'-P energy: -21.432 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -21.052 tors. eta vs tors. theta energy: -31.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -343.470707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.470707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.470707 (E_RNA) where: Base-Base interactions energy: -222.338 where: short stacking energy: -115.592 Base-Backbone interact. energy: -0.762 local terms energy: -120.370457 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -14.197 tors. eta vs tors. theta energy: -25.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -254.135466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.135466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.135466 (E_RNA) where: Base-Base interactions energy: -149.565 where: short stacking energy: -87.087 Base-Backbone interact. energy: -1.650 local terms energy: -102.920880 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -17.831 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -15.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -281.449043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.449043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.449043 (E_RNA) where: Base-Base interactions energy: -184.138 where: short stacking energy: -74.638 Base-Backbone interact. energy: 3.609 local terms energy: -100.919909 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -25.580 flat angles P-C4'-P energy: -10.716 tors. eta vs tors. theta energy: -9.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -146.507736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.507736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.507736 (E_RNA) where: Base-Base interactions energy: -77.518 where: short stacking energy: -62.649 Base-Backbone interact. energy: -0.541 local terms energy: -68.448508 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -15.298 flat angles P-C4'-P energy: -9.648 tors. eta vs tors. theta energy: 0.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -511.175731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.175731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.175731 (E_RNA) where: Base-Base interactions energy: -346.341 where: short stacking energy: -166.712 Base-Backbone interact. energy: -0.134 local terms energy: -164.700344 where: bonds (distance) C4'-P energy: -34.745 bonds (distance) P-C4' energy: -27.165 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -25.095 tors. eta vs tors. theta energy: -44.375 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: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -504.212174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.212174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.212174 (E_RNA) where: Base-Base interactions energy: -361.389 where: short stacking energy: -149.975 Base-Backbone interact. energy: -0.236 local terms energy: -142.587009 where: bonds (distance) C4'-P energy: -26.598 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.695 tors. eta vs tors. theta energy: -40.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -482.997559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.997559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997559 (E_RNA) where: Base-Base interactions energy: -333.991 where: short stacking energy: -143.663 Base-Backbone interact. energy: -0.240 local terms energy: -148.766921 where: bonds (distance) C4'-P energy: -19.700 bonds (distance) P-C4' energy: -31.044 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -41.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -460.761919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.761919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.761919 (E_RNA) where: Base-Base interactions energy: -325.131 where: short stacking energy: -142.527 Base-Backbone interact. energy: -0.707 local terms energy: -134.923979 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -20.829 tors. eta vs tors. theta energy: -36.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -378.882170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.882170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.882170 (E_RNA) where: Base-Base interactions energy: -248.289 where: short stacking energy: -102.253 Base-Backbone interact. energy: -1.173 local terms energy: -129.420561 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.839 flat angles P-C4'-P energy: -17.159 tors. eta vs tors. theta energy: -27.230 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: 3 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -374.475685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.475685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.475685 (E_RNA) where: Base-Base interactions energy: -235.743 where: short stacking energy: -120.393 Base-Backbone interact. energy: -1.424 local terms energy: -137.308169 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -19.232 tors. eta vs tors. theta energy: -28.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -345.331632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.331632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.331632 (E_RNA) where: Base-Base interactions energy: -212.783 where: short stacking energy: -112.248 Base-Backbone interact. energy: 3.194 local terms energy: -135.742956 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -17.537 tors. eta vs tors. theta energy: -35.134 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: 8, replica: 6 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -298.385665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.385665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.385665 (E_RNA) where: Base-Base interactions energy: -185.110 where: short stacking energy: -104.659 Base-Backbone interact. energy: 0.514 local terms energy: -113.789127 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -22.588 flat angles P-C4'-P energy: -15.830 tors. eta vs tors. theta energy: -22.013 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: 9, replica: 2 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -268.208439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.208439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.208439 (E_RNA) where: Base-Base interactions energy: -154.080 where: short stacking energy: -77.697 Base-Backbone interact. energy: -0.321 local terms energy: -113.807228 where: bonds (distance) C4'-P energy: -23.852 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -16.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -159.699411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.699411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.699411 (E_RNA) where: Base-Base interactions energy: -59.992 where: short stacking energy: -42.814 Base-Backbone interact. energy: -0.708 local terms energy: -98.999170 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.692 tors. eta vs tors. theta energy: -5.450 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: 10 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -502.620967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.620967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.620967 (E_RNA) where: Base-Base interactions energy: -347.210 where: short stacking energy: -166.616 Base-Backbone interact. energy: -0.307 local terms energy: -155.103798 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -14.842 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -24.638 tors. eta vs tors. theta energy: -47.899 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: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -505.701863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.701863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.701863 (E_RNA) where: Base-Base interactions energy: -357.219 where: short stacking energy: -141.512 Base-Backbone interact. energy: -0.926 local terms energy: -147.556374 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -31.015 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -39.021 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: 8 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -457.246408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.246408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.246408 (E_RNA) where: Base-Base interactions energy: -311.397 where: short stacking energy: -129.516 Base-Backbone interact. energy: -0.017 local terms energy: -145.831944 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -27.075 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -43.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -454.788115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.788115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.788115 (E_RNA) where: Base-Base interactions energy: -323.567 where: short stacking energy: -136.555 Base-Backbone interact. energy: 2.183 local terms energy: -133.403963 where: bonds (distance) C4'-P energy: -25.359 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -35.547 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -362.995955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.995955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.995955 (E_RNA) where: Base-Base interactions energy: -248.313 where: short stacking energy: -117.225 Base-Backbone interact. energy: -0.348 local terms energy: -114.335559 where: bonds (distance) C4'-P energy: -29.987 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -11.922 tors. eta vs tors. theta energy: -26.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -357.775289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.775289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.775289 (E_RNA) where: Base-Base interactions energy: -237.863 where: short stacking energy: -128.055 Base-Backbone interact. energy: 0.775 local terms energy: -120.686657 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -18.495 flat angles C4'-P-C4' energy: -24.028 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -31.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -345.084982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.084982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.084982 (E_RNA) where: Base-Base interactions energy: -222.667 where: short stacking energy: -109.547 Base-Backbone interact. energy: -0.255 local terms energy: -122.163103 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -27.995 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -27.085 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: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -266.943753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.943753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.943753 (E_RNA) where: Base-Base interactions energy: -152.975 where: short stacking energy: -86.971 Base-Backbone interact. energy: 0.236 local terms energy: -114.204662 where: bonds (distance) C4'-P energy: -14.525 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -33.953 flat angles P-C4'-P energy: -18.394 tors. eta vs tors. theta energy: -19.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -254.249163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.249163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.249163 (E_RNA) where: Base-Base interactions energy: -157.952 where: short stacking energy: -81.042 Base-Backbone interact. energy: 1.343 local terms energy: -97.640781 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -18.842 flat angles P-C4'-P energy: -14.267 tors. eta vs tors. theta energy: -15.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -229.451697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.451697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.451697 (E_RNA) where: Base-Base interactions energy: -138.090 where: short stacking energy: -62.204 Base-Backbone interact. energy: -1.078 local terms energy: -90.284267 where: bonds (distance) C4'-P energy: -26.576 bonds (distance) P-C4' energy: -22.428 flat angles C4'-P-C4' energy: -21.612 flat angles P-C4'-P energy: -9.201 tors. eta vs tors. theta energy: -10.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -520.280238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.280238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.280238 (E_RNA) where: Base-Base interactions energy: -363.634 where: short stacking energy: -146.888 Base-Backbone interact. energy: -1.930 local terms energy: -154.716852 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -35.667 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -41.942 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: 10 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -501.980456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.980456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.980456 (E_RNA) where: Base-Base interactions energy: -343.424 where: short stacking energy: -157.356 Base-Backbone interact. energy: -0.089 local terms energy: -158.467773 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -36.657 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -48.296 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -462.318619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.318619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.318619 (E_RNA) where: Base-Base interactions energy: -327.584 where: short stacking energy: -132.671 Base-Backbone interact. energy: -0.416 local terms energy: -134.318504 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -24.574 flat angles C4'-P-C4' energy: -27.501 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -32.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -446.180855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.180855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.180855 (E_RNA) where: Base-Base interactions energy: -310.837 where: short stacking energy: -138.724 Base-Backbone interact. energy: -0.045 local terms energy: -135.299370 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -32.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -337.354691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.354691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.354691 (E_RNA) where: Base-Base interactions energy: -214.288 where: short stacking energy: -87.250 Base-Backbone interact. energy: -0.434 local terms energy: -122.632704 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -19.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -389.109022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.109022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.109022 (E_RNA) where: Base-Base interactions energy: -264.172 where: short stacking energy: -130.814 Base-Backbone interact. energy: 0.040 local terms energy: -124.976882 where: bonds (distance) C4'-P energy: -15.278 bonds (distance) P-C4' energy: -30.061 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -22.955 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: 7, replica: 5 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -359.667434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.667434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.667434 (E_RNA) where: Base-Base interactions energy: -228.973 where: short stacking energy: -106.098 Base-Backbone interact. energy: -0.606 local terms energy: -130.088297 where: bonds (distance) C4'-P energy: -24.874 bonds (distance) P-C4' energy: -32.605 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -16.195 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -290.864535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.864535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.864535 (E_RNA) where: Base-Base interactions energy: -189.515 where: short stacking energy: -79.583 Base-Backbone interact. energy: 2.635 local terms energy: -103.985425 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -18.698 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -14.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -234.256727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.256727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.256727 (E_RNA) where: Base-Base interactions energy: -141.429 where: short stacking energy: -75.252 Base-Backbone interact. energy: 3.324 local terms energy: -96.151599 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -21.555 flat angles P-C4'-P energy: -16.116 tors. eta vs tors. theta energy: -10.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -202.328784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.328784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.328784 (E_RNA) where: Base-Base interactions energy: -109.500 where: short stacking energy: -59.949 Base-Backbone interact. energy: -0.469 local terms energy: -92.360434 where: bonds (distance) C4'-P energy: -20.068 bonds (distance) P-C4' energy: -28.928 flat angles C4'-P-C4' energy: -23.135 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -4.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -505.897940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.897940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.897940 (E_RNA) where: Base-Base interactions energy: -348.189 where: short stacking energy: -146.501 Base-Backbone interact. energy: -0.742 local terms energy: -156.966778 where: bonds (distance) C4'-P energy: -30.200 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -25.982 tors. eta vs tors. theta energy: -41.119 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: 2, replica: 10 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -493.548850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.548850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.548850 (E_RNA) where: Base-Base interactions energy: -334.934 where: short stacking energy: -153.505 Base-Backbone interact. energy: -0.114 local terms energy: -158.500684 where: bonds (distance) C4'-P energy: -24.589 bonds (distance) P-C4' energy: -33.794 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -45.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -469.023450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.023450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.023450 (E_RNA) where: Base-Base interactions energy: -330.400 where: short stacking energy: -131.939 Base-Backbone interact. energy: -2.315 local terms energy: -136.307528 where: bonds (distance) C4'-P energy: -29.034 bonds (distance) P-C4' energy: -31.815 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -20.988 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -450.805455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.805455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.805455 (E_RNA) where: Base-Base interactions energy: -299.876 where: short stacking energy: -138.400 Base-Backbone interact. energy: 0.306 local terms energy: -151.235098 where: bonds (distance) C4'-P energy: -32.705 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -40.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -361.431149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.431149 (E_RNA) where: Base-Base interactions energy: -247.868 where: short stacking energy: -110.664 Base-Backbone interact. energy: -0.374 local terms energy: -113.189665 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -29.049 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -16.023 tors. eta vs tors. theta energy: -18.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -404.349618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.349618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.349618 (E_RNA) where: Base-Base interactions energy: -263.262 where: short stacking energy: -117.092 Base-Backbone interact. energy: -0.253 local terms energy: -140.834719 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -32.759 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -34.203 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: 7, replica: 5 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -361.522206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.522206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.522206 (E_RNA) where: Base-Base interactions energy: -236.618 where: short stacking energy: -99.197 Base-Backbone interact. energy: -0.481 local terms energy: -124.422883 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -26.062 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -22.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -306.875936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.875936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.875936 (E_RNA) where: Base-Base interactions energy: -201.138 where: short stacking energy: -89.294 Base-Backbone interact. energy: 0.810 local terms energy: -106.548009 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -15.621 tors. eta vs tors. theta energy: -10.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -242.500284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.500284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.500284 (E_RNA) where: Base-Base interactions energy: -130.954 where: short stacking energy: -74.246 Base-Backbone interact. energy: 0.756 local terms energy: -112.302648 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -23.575 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -146.611474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.611474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.611474 (E_RNA) where: Base-Base interactions energy: -55.524 where: short stacking energy: -50.626 Base-Backbone interact. energy: -1.040 local terms energy: -90.047094 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -20.733 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -2.307 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -501.440048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.440048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.440048 (E_RNA) where: Base-Base interactions energy: -339.584 where: short stacking energy: -157.628 Base-Backbone interact. energy: -0.206 local terms energy: -161.649813 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -37.439 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -500.233519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.233519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.233519 (E_RNA) where: Base-Base interactions energy: -350.989 where: short stacking energy: -144.881 Base-Backbone interact. energy: -0.287 local terms energy: -148.956841 where: bonds (distance) C4'-P energy: -34.540 bonds (distance) P-C4' energy: -23.550 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -472.278736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.278736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.278736 (E_RNA) where: Base-Base interactions energy: -329.938 where: short stacking energy: -129.578 Base-Backbone interact. energy: 3.983 local terms energy: -146.323352 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -20.050 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -445.320989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.320989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.320989 (E_RNA) where: Base-Base interactions energy: -313.628 where: short stacking energy: -149.176 Base-Backbone interact. energy: -0.058 local terms energy: -131.635552 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -14.483 tors. eta vs tors. theta energy: -34.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -417.528750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.528750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.528750 (E_RNA) where: Base-Base interactions energy: -288.400 where: short stacking energy: -127.579 Base-Backbone interact. energy: 0.448 local terms energy: -129.576114 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -33.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -345.929298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.929298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.929298 (E_RNA) where: Base-Base interactions energy: -218.514 where: short stacking energy: -105.130 Base-Backbone interact. energy: -0.376 local terms energy: -127.038696 where: bonds (distance) C4'-P energy: -32.015 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -14.196 tors. eta vs tors. theta energy: -29.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -386.489797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.489797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.489797 (E_RNA) where: Base-Base interactions energy: -248.914 where: short stacking energy: -107.821 Base-Backbone interact. energy: 0.374 local terms energy: -137.949348 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -35.261 flat angles C4'-P-C4' energy: -33.015 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -20.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -269.325508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.325508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.325508 (E_RNA) where: Base-Base interactions energy: -150.612 where: short stacking energy: -76.384 Base-Backbone interact. energy: 1.882 local terms energy: -120.595357 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -12.824 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: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -231.723809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.723809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.723809 (E_RNA) where: Base-Base interactions energy: -126.541 where: short stacking energy: -71.638 Base-Backbone interact. energy: 0.298 local terms energy: -105.481345 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -11.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -148.281916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.281916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.281916 (E_RNA) where: Base-Base interactions energy: -69.368 where: short stacking energy: -31.538 Base-Backbone interact. energy: 2.029 local terms energy: -80.943689 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -12.864 flat angles P-C4'-P energy: -12.143 tors. eta vs tors. theta energy: 0.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -498.892607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.892607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.892607 (E_RNA) where: Base-Base interactions energy: -342.653 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.500 local terms energy: -155.739855 where: bonds (distance) C4'-P energy: -27.541 bonds (distance) P-C4' energy: -30.036 flat angles C4'-P-C4' energy: -30.822 flat angles P-C4'-P energy: -23.918 tors. eta vs tors. theta energy: -43.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -509.709523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.709523 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -158.687 Base-Backbone interact. energy: -0.982 local terms energy: -151.046422 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -482.573641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.573641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.573641 (E_RNA) where: Base-Base interactions energy: -331.575 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.791 local terms energy: -150.207638 where: bonds (distance) C4'-P energy: -30.033 bonds (distance) P-C4' energy: -34.552 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -33.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -426.484702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.484702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.484702 (E_RNA) where: Base-Base interactions energy: -284.864 where: short stacking energy: -128.731 Base-Backbone interact. energy: -0.271 local terms energy: -141.350183 where: bonds (distance) C4'-P energy: -31.188 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -26.634 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -30.682 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: 8 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -444.343046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.343046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.343046 (E_RNA) where: Base-Base interactions energy: -303.688 where: short stacking energy: -131.920 Base-Backbone interact. energy: -0.075 local terms energy: -140.579312 where: bonds (distance) C4'-P energy: -26.340 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -25.299 flat angles P-C4'-P energy: -21.493 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: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -371.959874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.959874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.959874 (E_RNA) where: Base-Base interactions energy: -247.104 where: short stacking energy: -107.457 Base-Backbone interact. energy: 0.656 local terms energy: -125.511645 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -330.919131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.919131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.919131 (E_RNA) where: Base-Base interactions energy: -207.509 where: short stacking energy: -88.504 Base-Backbone interact. energy: -0.888 local terms energy: -122.522213 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -28.775 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -18.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -299.384761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.384761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.384761 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -90.223 Base-Backbone interact. energy: 0.850 local terms energy: -111.031774 where: bonds (distance) C4'-P energy: -22.872 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.637 tors. eta vs tors. theta energy: -25.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -199.050065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.050065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.050065 (E_RNA) where: Base-Base interactions energy: -111.144 where: short stacking energy: -67.056 Base-Backbone interact. energy: -0.101 local terms energy: -87.805289 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -18.718 flat angles P-C4'-P energy: -12.037 tors. eta vs tors. theta energy: -10.947 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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -175.980888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.980888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.980888 (E_RNA) where: Base-Base interactions energy: -89.216 where: short stacking energy: -45.775 Base-Backbone interact. energy: -0.001 local terms energy: -86.763797 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -19.777 flat angles P-C4'-P energy: -7.496 tors. eta vs tors. theta energy: -2.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -511.232225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.232225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.232225 (E_RNA) where: Base-Base interactions energy: -358.468 where: short stacking energy: -156.481 Base-Backbone interact. energy: -0.549 local terms energy: -152.214762 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -33.188 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -42.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -489.020945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.020945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.020945 (E_RNA) where: Base-Base interactions energy: -330.866 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.168 local terms energy: -157.987285 where: bonds (distance) C4'-P energy: -32.214 bonds (distance) P-C4' energy: -33.091 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -40.640 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -439.595033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.595033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.595033 (E_RNA) where: Base-Base interactions energy: -280.682 where: short stacking energy: -128.435 Base-Backbone interact. energy: -1.363 local terms energy: -157.549943 where: bonds (distance) C4'-P energy: -28.121 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -35.126 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -37.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -476.653329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.653329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.653329 (E_RNA) where: Base-Base interactions energy: -322.365 where: short stacking energy: -137.233 Base-Backbone interact. energy: -0.174 local terms energy: -154.113963 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.269 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: 5, replica: 8 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -465.172367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.172367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.172367 (E_RNA) where: Base-Base interactions energy: -319.857 where: short stacking energy: -153.194 Base-Backbone interact. energy: -0.113 local terms energy: -145.202606 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -24.079 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -45.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -352.783163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.783163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.783163 (E_RNA) where: Base-Base interactions energy: -231.896 where: short stacking energy: -103.392 Base-Backbone interact. energy: -0.616 local terms energy: -120.271035 where: bonds (distance) C4'-P energy: -30.662 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -19.547 flat angles P-C4'-P energy: -23.598 tors. eta vs tors. theta energy: -21.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -334.428316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.428316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.428316 (E_RNA) where: Base-Base interactions energy: -214.120 where: short stacking energy: -113.499 Base-Backbone interact. energy: -0.190 local terms energy: -120.118607 where: bonds (distance) C4'-P energy: -28.526 bonds (distance) P-C4' energy: -26.704 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -11.301 tors. eta vs tors. theta energy: -26.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -307.971142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.971142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.971142 (E_RNA) where: Base-Base interactions energy: -202.653 where: short stacking energy: -91.711 Base-Backbone interact. energy: -0.050 local terms energy: -105.268900 where: bonds (distance) C4'-P energy: -19.495 bonds (distance) P-C4' energy: -26.689 flat angles C4'-P-C4' energy: -23.668 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -237.006289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.006289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.006289 (E_RNA) where: Base-Base interactions energy: -141.954 where: short stacking energy: -74.316 Base-Backbone interact. energy: -0.837 local terms energy: -94.214898 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -18.489 flat angles C4'-P-C4' energy: -18.736 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -16.377 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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -212.244401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.244401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.244401 (E_RNA) where: Base-Base interactions energy: -128.261 where: short stacking energy: -76.457 Base-Backbone interact. energy: -0.596 local terms energy: -83.388022 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -25.462 flat angles C4'-P-C4' energy: -19.375 flat angles P-C4'-P energy: -11.035 tors. eta vs tors. theta energy: -6.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -504.937751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.937751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.937751 (E_RNA) where: Base-Base interactions energy: -354.595 where: short stacking energy: -150.875 Base-Backbone interact. energy: 1.174 local terms energy: -151.516671 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -25.579 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.432 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: 2, replica: 10 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -496.972285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.972285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.972285 (E_RNA) where: Base-Base interactions energy: -332.679 where: short stacking energy: -148.858 Base-Backbone interact. energy: -0.593 local terms energy: -163.700498 where: bonds (distance) C4'-P energy: -33.882 bonds (distance) P-C4' energy: -32.867 flat angles C4'-P-C4' energy: -33.095 flat angles P-C4'-P energy: -19.931 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: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -451.707134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.707134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.707134 (E_RNA) where: Base-Base interactions energy: -301.971 where: short stacking energy: -144.419 Base-Backbone interact. energy: -0.048 local terms energy: -149.688706 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -33.172 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -41.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -475.399147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.399147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.399147 (E_RNA) where: Base-Base interactions energy: -328.799 where: short stacking energy: -136.505 Base-Backbone interact. energy: 0.043 local terms energy: -146.642636 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -17.458 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -450.682145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.682145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.682145 (E_RNA) where: Base-Base interactions energy: -317.820 where: short stacking energy: -130.586 Base-Backbone interact. energy: -0.895 local terms energy: -131.966839 where: bonds (distance) C4'-P energy: -26.279 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -348.282247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.282247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.282247 (E_RNA) where: Base-Base interactions energy: -220.387 where: short stacking energy: -109.201 Base-Backbone interact. energy: 0.880 local terms energy: -128.774396 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -347.750290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750290 (E_RNA) where: Base-Base interactions energy: -228.365 where: short stacking energy: -94.610 Base-Backbone interact. energy: -1.061 local terms energy: -118.324196 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -33.097 flat angles C4'-P-C4' energy: -27.307 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -22.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -216.624846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.624846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.624846 (E_RNA) where: Base-Base interactions energy: -124.893 where: short stacking energy: -68.887 Base-Backbone interact. energy: -1.453 local terms energy: -90.279579 where: bonds (distance) C4'-P energy: -26.195 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -8.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -286.351633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.351633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.351633 (E_RNA) where: Base-Base interactions energy: -187.088 where: short stacking energy: -76.011 Base-Backbone interact. energy: 2.496 local terms energy: -101.759261 where: bonds (distance) C4'-P energy: -19.240 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -9.264 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: 6 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -244.257513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.257513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.257513 (E_RNA) where: Base-Base interactions energy: -130.260 where: short stacking energy: -68.223 Base-Backbone interact. energy: 0.606 local terms energy: -114.603154 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -36.225 flat angles C4'-P-C4' energy: -21.561 flat angles P-C4'-P energy: -14.616 tors. eta vs tors. theta energy: -17.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -501.269629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.269629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.269629 (E_RNA) where: Base-Base interactions energy: -359.451 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.237 local terms energy: -141.581315 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -27.828 flat angles C4'-P-C4' energy: -30.916 flat angles P-C4'-P energy: -21.321 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: 2, replica: 10 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -496.544354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.544354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.544354 (E_RNA) where: Base-Base interactions energy: -354.401 where: short stacking energy: -155.341 Base-Backbone interact. energy: -0.084 local terms energy: -142.059270 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -21.233 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -479.546805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.546805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.546805 (E_RNA) where: Base-Base interactions energy: -328.237 where: short stacking energy: -150.587 Base-Backbone interact. energy: -0.056 local terms energy: -151.253340 where: bonds (distance) C4'-P energy: -28.869 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -455.187457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.187457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.187457 (E_RNA) where: Base-Base interactions energy: -312.944 where: short stacking energy: -137.443 Base-Backbone interact. energy: -0.747 local terms energy: -141.497018 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -16.411 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -38.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -441.817061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.817061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.817061 (E_RNA) where: Base-Base interactions energy: -301.343 where: short stacking energy: -137.320 Base-Backbone interact. energy: -1.648 local terms energy: -138.825971 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -16.145 tors. eta vs tors. theta energy: -34.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -338.611556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.611556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.611556 (E_RNA) where: Base-Base interactions energy: -219.204 where: short stacking energy: -112.182 Base-Backbone interact. energy: -0.382 local terms energy: -119.026003 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -22.453 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -24.130 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: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -359.627942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.627942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.627942 (E_RNA) where: Base-Base interactions energy: -224.806 where: short stacking energy: -114.897 Base-Backbone interact. energy: -0.056 local terms energy: -134.766434 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -32.754 flat angles P-C4'-P energy: -18.032 tors. eta vs tors. theta energy: -29.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -238.180837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.180837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.180837 (E_RNA) where: Base-Base interactions energy: -133.652 where: short stacking energy: -59.673 Base-Backbone interact. energy: -1.382 local terms energy: -103.146813 where: bonds (distance) C4'-P energy: -21.729 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -28.040 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -8.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -259.923758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.923758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.923758 (E_RNA) where: Base-Base interactions energy: -164.882 where: short stacking energy: -85.515 Base-Backbone interact. energy: -0.491 local terms energy: -94.550333 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -31.361 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -15.653 tors. eta vs tors. theta energy: -9.827 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: 6 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -235.622796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.622796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.622796 (E_RNA) where: Base-Base interactions energy: -146.984 where: short stacking energy: -69.971 Base-Backbone interact. energy: 2.573 local terms energy: -91.211248 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -20.187 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -10.912 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: 4 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -526.517004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.517004 (E_RNA) where: Base-Base interactions energy: -371.557 where: short stacking energy: -159.734 Base-Backbone interact. energy: 2.374 local terms energy: -157.334455 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -29.778 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -44.703 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -480.832511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.832511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.832511 (E_RNA) where: Base-Base interactions energy: -328.576 where: short stacking energy: -157.962 Base-Backbone interact. energy: 0.832 local terms energy: -153.088712 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -32.250 flat angles P-C4'-P energy: -23.942 tors. eta vs tors. theta energy: -43.393 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: 3, replica: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -490.835660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.835660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.835660 (E_RNA) where: Base-Base interactions energy: -345.552 where: short stacking energy: -147.163 Base-Backbone interact. energy: -0.149 local terms energy: -145.134284 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -29.182 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -23.016 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -473.267123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.267123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.267123 (E_RNA) where: Base-Base interactions energy: -329.883 where: short stacking energy: -142.038 Base-Backbone interact. energy: -0.911 local terms energy: -142.472857 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -33.967 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -426.228696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.228696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.228696 (E_RNA) where: Base-Base interactions energy: -298.168 where: short stacking energy: -141.455 Base-Backbone interact. energy: -0.472 local terms energy: -127.588208 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -32.136 flat angles P-C4'-P energy: -16.149 tors. eta vs tors. theta energy: -26.493 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: 5 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -367.479856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.479856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.479856 (E_RNA) where: Base-Base interactions energy: -241.610 where: short stacking energy: -125.307 Base-Backbone interact. energy: 2.326 local terms energy: -128.196697 where: bonds (distance) C4'-P energy: -24.568 bonds (distance) P-C4' energy: -27.737 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -313.419000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.419000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.419000 (E_RNA) where: Base-Base interactions energy: -202.824 where: short stacking energy: -101.992 Base-Backbone interact. energy: 2.408 local terms energy: -113.002924 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -23.540 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -24.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -319.920949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.920949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.920949 (E_RNA) where: Base-Base interactions energy: -198.259 where: short stacking energy: -95.289 Base-Backbone interact. energy: -0.451 local terms energy: -121.210367 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -18.417 tors. eta vs tors. theta energy: -23.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -222.091396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.091396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.091396 (E_RNA) where: Base-Base interactions energy: -123.394 where: short stacking energy: -76.189 Base-Backbone interact. energy: -0.930 local terms energy: -97.767771 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -20.759 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -14.021 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: 10, replica: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -253.327971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.327971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.327971 (E_RNA) where: Base-Base interactions energy: -134.629 where: short stacking energy: -80.355 Base-Backbone interact. energy: -0.867 local terms energy: -117.831725 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -20.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -502.333505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.333505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.333505 (E_RNA) where: Base-Base interactions energy: -354.164 where: short stacking energy: -151.032 Base-Backbone interact. energy: -0.410 local terms energy: -147.759850 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -29.138 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -20.788 tors. eta vs tors. theta energy: -39.381 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -482.765576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.765576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.765576 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -164.518 Base-Backbone interact. energy: 0.692 local terms energy: -148.810315 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -28.812 flat angles P-C4'-P energy: -19.809 tors. eta vs tors. theta energy: -44.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -491.862305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.862305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.862305 (E_RNA) where: Base-Base interactions energy: -348.217 where: short stacking energy: -154.003 Base-Backbone interact. energy: -1.092 local terms energy: -142.552757 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -23.292 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -18.239 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -470.619816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.619816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.619816 (E_RNA) where: Base-Base interactions energy: -334.124 where: short stacking energy: -141.820 Base-Backbone interact. energy: -0.181 local terms energy: -136.314049 where: bonds (distance) C4'-P energy: -20.878 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -42.772 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -443.825213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.825213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.825213 (E_RNA) where: Base-Base interactions energy: -302.629 where: short stacking energy: -118.935 Base-Backbone interact. energy: -0.305 local terms energy: -140.891258 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.410 tors. eta vs tors. theta energy: -28.619 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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -356.310534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.310534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.310534 (E_RNA) where: Base-Base interactions energy: -224.494 where: short stacking energy: -110.725 Base-Backbone interact. energy: -0.094 local terms energy: -131.722188 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -20.864 tors. eta vs tors. theta energy: -23.372 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: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -329.204482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.204482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.204482 (E_RNA) where: Base-Base interactions energy: -213.221 where: short stacking energy: -93.746 Base-Backbone interact. energy: 6.101 local terms energy: -122.084426 where: bonds (distance) C4'-P energy: -30.153 bonds (distance) P-C4' energy: -26.941 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -17.251 tors. eta vs tors. theta energy: -22.665 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: 94 Temperature: 1.250000 Total energy: -310.660561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660561 (E_RNA) where: Base-Base interactions energy: -194.208 where: short stacking energy: -87.342 Base-Backbone interact. energy: -0.544 local terms energy: -115.909036 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -23.846 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -20.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -291.816702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.816702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.816702 (E_RNA) where: Base-Base interactions energy: -173.336 where: short stacking energy: -103.168 Base-Backbone interact. energy: -0.434 local terms energy: -118.047013 where: bonds (distance) C4'-P energy: -27.445 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -16.669 tors. eta vs tors. theta energy: -24.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -198.443175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.443175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.443175 (E_RNA) where: Base-Base interactions energy: -111.295 where: short stacking energy: -55.496 Base-Backbone interact. energy: -0.544 local terms energy: -86.603722 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -18.103 flat angles C4'-P-C4' energy: -21.138 flat angles P-C4'-P energy: -13.650 tors. eta vs tors. theta energy: -7.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -509.652418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.652418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652418 (E_RNA) where: Base-Base interactions energy: -345.685 where: short stacking energy: -146.386 Base-Backbone interact. energy: -1.470 local terms energy: -162.496882 where: bonds (distance) C4'-P energy: -32.184 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -40.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -479.998292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.998292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.998292 (E_RNA) where: Base-Base interactions energy: -329.108 where: short stacking energy: -151.718 Base-Backbone interact. energy: -0.137 local terms energy: -150.753248 where: bonds (distance) C4'-P energy: -30.445 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -503.873659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.873659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.873659 (E_RNA) where: Base-Base interactions energy: -348.687 where: short stacking energy: -157.864 Base-Backbone interact. energy: -0.710 local terms energy: -154.476849 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -43.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -477.991327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.991327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.991327 (E_RNA) where: Base-Base interactions energy: -336.482 where: short stacking energy: -151.711 Base-Backbone interact. energy: -0.233 local terms energy: -141.276623 where: bonds (distance) C4'-P energy: -20.053 bonds (distance) P-C4' energy: -28.713 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -38.782 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: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -456.924734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.924734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.924734 (E_RNA) where: Base-Base interactions energy: -325.100 where: short stacking energy: -139.292 Base-Backbone interact. energy: 2.981 local terms energy: -134.805283 where: bonds (distance) C4'-P energy: -20.146 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -21.811 tors. eta vs tors. theta energy: -35.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -346.533559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.533559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.533559 (E_RNA) where: Base-Base interactions energy: -216.179 where: short stacking energy: -106.173 Base-Backbone interact. energy: 0.921 local terms energy: -131.275994 where: bonds (distance) C4'-P energy: -29.973 bonds (distance) P-C4' energy: -33.158 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -19.384 tors. eta vs tors. theta energy: -26.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -312.383399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.383399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.383399 (E_RNA) where: Base-Base interactions energy: -217.254 where: short stacking energy: -92.138 Base-Backbone interact. energy: -0.752 local terms energy: -94.376914 where: bonds (distance) C4'-P energy: -15.257 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.180 flat angles P-C4'-P energy: -12.876 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -330.090179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.090179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.090179 (E_RNA) where: Base-Base interactions energy: -218.281 where: short stacking energy: -87.893 Base-Backbone interact. energy: -2.186 local terms energy: -109.622802 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.410 flat angles P-C4'-P energy: -14.465 tors. eta vs tors. theta energy: -16.868 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: 95 Temperature: 1.300000 Total energy: -238.123739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.123739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.123739 (E_RNA) where: Base-Base interactions energy: -141.506 where: short stacking energy: -71.384 Base-Backbone interact. energy: -0.061 local terms energy: -96.556124 where: bonds (distance) C4'-P energy: -19.312 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -9.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -253.405021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.405021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.405021 (E_RNA) where: Base-Base interactions energy: -153.499 where: short stacking energy: -72.125 Base-Backbone interact. energy: 2.534 local terms energy: -102.439625 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -11.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -508.595737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.595737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.595737 (E_RNA) where: Base-Base interactions energy: -372.772 where: short stacking energy: -149.925 Base-Backbone interact. energy: 0.759 local terms energy: -136.582466 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -25.586 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -15.961 tors. eta vs tors. theta energy: -37.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -483.734315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.734315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.734315 (E_RNA) where: Base-Base interactions energy: -322.043 where: short stacking energy: -163.113 Base-Backbone interact. energy: 0.384 local terms energy: -162.076088 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -42.787 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: 3, replica: 3 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -500.210467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.210467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.210467 (E_RNA) where: Base-Base interactions energy: -346.071 where: short stacking energy: -151.661 Base-Backbone interact. energy: -0.602 local terms energy: -153.537322 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -32.397 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -460.782148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.782148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.782148 (E_RNA) where: Base-Base interactions energy: -320.444 where: short stacking energy: -147.335 Base-Backbone interact. energy: -1.049 local terms energy: -139.290061 where: bonds (distance) C4'-P energy: -21.327 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -36.349 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: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -444.570351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.570351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.570351 (E_RNA) where: Base-Base interactions energy: -307.769 where: short stacking energy: -126.292 Base-Backbone interact. energy: -1.860 local terms energy: -134.941344 where: bonds (distance) C4'-P energy: -24.432 bonds (distance) P-C4' energy: -35.231 flat angles C4'-P-C4' energy: -22.243 flat angles P-C4'-P energy: -18.970 tors. eta vs tors. theta energy: -34.065 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: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -360.433267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.433267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.433267 (E_RNA) where: Base-Base interactions energy: -233.798 where: short stacking energy: -106.913 Base-Backbone interact. energy: 0.269 local terms energy: -126.904436 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -35.523 flat angles C4'-P-C4' energy: -26.905 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -25.104 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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -344.727525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.727525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.727525 (E_RNA) where: Base-Base interactions energy: -222.109 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.102 local terms energy: -122.516184 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -21.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -299.179708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.179708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.179708 (E_RNA) where: Base-Base interactions energy: -190.617 where: short stacking energy: -79.972 Base-Backbone interact. energy: 0.864 local terms energy: -109.427474 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -28.207 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -8.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -264.342739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.342739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.342739 (E_RNA) where: Base-Base interactions energy: -160.860 where: short stacking energy: -75.679 Base-Backbone interact. energy: -0.245 local terms energy: -103.237727 where: bonds (distance) C4'-P energy: -23.763 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -9.484 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: 7 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -223.590672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.590672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.590672 (E_RNA) where: Base-Base interactions energy: -124.481 where: short stacking energy: -63.728 Base-Backbone interact. energy: -0.332 local terms energy: -98.778176 where: bonds (distance) C4'-P energy: -25.303 bonds (distance) P-C4' energy: -26.931 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -10.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -513.884060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.884060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.884060 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.836 local terms energy: -156.027980 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -40.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -501.959990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.959990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.959990 (E_RNA) where: Base-Base interactions energy: -340.854 where: short stacking energy: -145.468 Base-Backbone interact. energy: -0.199 local terms energy: -160.906666 where: bonds (distance) C4'-P energy: -32.450 bonds (distance) P-C4' energy: -32.226 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -25.862 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -475.470721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.470721 (E_RNA) where: Base-Base interactions energy: -318.514 where: short stacking energy: -146.058 Base-Backbone interact. energy: -0.111 local terms energy: -156.845243 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -463.103929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.103929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.103929 (E_RNA) where: Base-Base interactions energy: -307.615 where: short stacking energy: -142.431 Base-Backbone interact. energy: -0.330 local terms energy: -155.158555 where: bonds (distance) C4'-P energy: -29.711 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -28.215 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: 5, replica: 9 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -415.418962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.418962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.418962 (E_RNA) where: Base-Base interactions energy: -291.829 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.303 local terms energy: -123.286934 where: bonds (distance) C4'-P energy: -24.213 bonds (distance) P-C4' energy: -24.202 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: -25.961 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -376.160150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.160150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.160150 (E_RNA) where: Base-Base interactions energy: -235.809 where: short stacking energy: -120.170 Base-Backbone interact. energy: -0.065 local terms energy: -140.286085 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -28.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -317.278387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.278387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.278387 (E_RNA) where: Base-Base interactions energy: -200.024 where: short stacking energy: -95.435 Base-Backbone interact. energy: -0.327 local terms energy: -116.927574 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -25.631 flat angles P-C4'-P energy: -13.980 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -339.054097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.054097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.054097 (E_RNA) where: Base-Base interactions energy: -229.687 where: short stacking energy: -104.664 Base-Backbone interact. energy: -0.772 local terms energy: -108.594577 where: bonds (distance) C4'-P energy: -22.644 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -5.060 tors. eta vs tors. theta energy: -22.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -246.317311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.317311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.317311 (E_RNA) where: Base-Base interactions energy: -148.652 where: short stacking energy: -72.628 Base-Backbone interact. energy: -0.297 local terms energy: -97.368180 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -11.830 tors. eta vs tors. theta energy: -7.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -190.754355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.754355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.754355 (E_RNA) where: Base-Base interactions energy: -94.403 where: short stacking energy: -64.098 Base-Backbone interact. energy: -0.908 local terms energy: -95.444075 where: bonds (distance) C4'-P energy: -28.262 bonds (distance) P-C4' energy: -16.452 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -17.563 tors. eta vs tors. theta energy: -11.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -514.160178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.160178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.160178 (E_RNA) where: Base-Base interactions energy: -355.724 where: short stacking energy: -144.435 Base-Backbone interact. energy: 0.523 local terms energy: -158.958897 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -41.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -517.782060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.782060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.782060 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -163.808 Base-Backbone interact. energy: -0.856 local terms energy: -156.836932 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -27.101 tors. eta vs tors. theta energy: -45.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -480.188939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.188939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.188939 (E_RNA) where: Base-Base interactions energy: -334.138 where: short stacking energy: -156.130 Base-Backbone interact. energy: 1.102 local terms energy: -147.152853 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -27.225 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.595 tors. eta vs tors. theta energy: -40.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -455.003762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.003762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.003762 (E_RNA) where: Base-Base interactions energy: -312.938 where: short stacking energy: -124.566 Base-Backbone interact. energy: -0.457 local terms energy: -141.608809 where: bonds (distance) C4'-P energy: -20.448 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -45.177 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: 9 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -413.276304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.276304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.276304 (E_RNA) where: Base-Base interactions energy: -291.463 where: short stacking energy: -119.082 Base-Backbone interact. energy: -0.374 local terms energy: -121.438478 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -24.492 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -26.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -370.585742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.585742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.585742 (E_RNA) where: Base-Base interactions energy: -239.046 where: short stacking energy: -127.597 Base-Backbone interact. energy: -0.466 local terms energy: -131.073573 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -28.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -342.358748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.358748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.358748 (E_RNA) where: Base-Base interactions energy: -224.114 where: short stacking energy: -82.494 Base-Backbone interact. energy: -1.111 local terms energy: -117.133802 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -33.328 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -20.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -281.094954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.094954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.094954 (E_RNA) where: Base-Base interactions energy: -163.043 where: short stacking energy: -72.823 Base-Backbone interact. energy: -0.524 local terms energy: -117.527806 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -25.311 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -17.676 tors. eta vs tors. theta energy: -19.570 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: 98 Temperature: 1.300000 Total energy: -257.574056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.574056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.574056 (E_RNA) where: Base-Base interactions energy: -143.391 where: short stacking energy: -72.445 Base-Backbone interact. energy: 0.158 local terms energy: -114.340935 where: bonds (distance) C4'-P energy: -33.242 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -13.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -150.476920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.476920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.476920 (E_RNA) where: Base-Base interactions energy: -58.139 where: short stacking energy: -57.945 Base-Backbone interact. energy: -1.467 local terms energy: -90.870446 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -13.376 tors. eta vs tors. theta energy: -4.095 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: 4 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -521.514596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.514596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.514596 (E_RNA) where: Base-Base interactions energy: -359.550 where: short stacking energy: -157.446 Base-Backbone interact. energy: -0.152 local terms energy: -161.812853 where: bonds (distance) C4'-P energy: -32.161 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.431 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: 2, replica: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -515.728933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.728933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728933 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -166.916 Base-Backbone interact. energy: -0.838 local terms energy: -156.421883 where: bonds (distance) C4'-P energy: -26.307 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -30.800 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -45.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -484.288531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.288531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.288531 (E_RNA) where: Base-Base interactions energy: -323.182 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.134 local terms energy: -160.972941 where: bonds (distance) C4'-P energy: -29.726 bonds (distance) P-C4' energy: -33.564 flat angles C4'-P-C4' energy: -35.362 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -41.028 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: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -423.628279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.628279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.628279 (E_RNA) where: Base-Base interactions energy: -288.904 where: short stacking energy: -129.656 Base-Backbone interact. energy: 0.398 local terms energy: -135.121930 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -26.140 flat angles C4'-P-C4' energy: -36.691 flat angles P-C4'-P energy: -22.627 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: 5, replica: 8 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -442.698736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.698736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.698736 (E_RNA) where: Base-Base interactions energy: -303.106 where: short stacking energy: -145.195 Base-Backbone interact. energy: -0.011 local terms energy: -139.581448 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -31.208 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -40.521 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: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -348.442125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.442125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.442125 (E_RNA) where: Base-Base interactions energy: -223.379 where: short stacking energy: -120.741 Base-Backbone interact. energy: 5.569 local terms energy: -130.632617 where: bonds (distance) C4'-P energy: -27.263 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -23.254 tors. eta vs tors. theta energy: -24.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -347.868716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.868716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.868716 (E_RNA) where: Base-Base interactions energy: -231.735 where: short stacking energy: -116.581 Base-Backbone interact. energy: -0.495 local terms energy: -115.638059 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -23.132 flat angles C4'-P-C4' energy: -21.217 flat angles P-C4'-P energy: -18.544 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -260.771005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.771005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.771005 (E_RNA) where: Base-Base interactions energy: -155.245 where: short stacking energy: -64.750 Base-Backbone interact. energy: -1.294 local terms energy: -104.231795 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -24.423 flat angles C4'-P-C4' energy: -25.553 flat angles P-C4'-P energy: -22.267 tors. eta vs tors. theta energy: -5.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -284.176413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.176413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.176413 (E_RNA) where: Base-Base interactions energy: -182.294 where: short stacking energy: -91.935 Base-Backbone interact. energy: -0.622 local terms energy: -101.261050 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -17.494 flat angles C4'-P-C4' energy: -25.627 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -19.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -139.236707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.236707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.236707 (E_RNA) where: Base-Base interactions energy: -57.575 where: short stacking energy: -52.630 Base-Backbone interact. energy: -0.301 local terms energy: -81.361240 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -23.005 flat angles C4'-P-C4' energy: -17.812 flat angles P-C4'-P energy: -8.728 tors. eta vs tors. theta energy: -7.460 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: 1, replica: 4 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -511.670516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.670516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.670516 (E_RNA) where: Base-Base interactions energy: -350.884 where: short stacking energy: -158.194 Base-Backbone interact. energy: -0.876 local terms energy: -159.910445 where: bonds (distance) C4'-P energy: -33.832 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -519.702350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.702350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.702350 (E_RNA) where: Base-Base interactions energy: -360.807 where: short stacking energy: -165.311 Base-Backbone interact. energy: -0.159 local terms energy: -158.737310 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -47.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -497.592749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.592749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.592749 (E_RNA) where: Base-Base interactions energy: -346.909 where: short stacking energy: -166.191 Base-Backbone interact. energy: -0.512 local terms energy: -150.172169 where: bonds (distance) C4'-P energy: -27.574 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -23.788 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: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -416.849471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.849471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.849471 (E_RNA) where: Base-Base interactions energy: -294.025 where: short stacking energy: -120.632 Base-Backbone interact. energy: -0.374 local terms energy: -122.449832 where: bonds (distance) C4'-P energy: -24.792 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -14.640 tors. eta vs tors. theta energy: -21.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -439.837024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.837024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.837024 (E_RNA) where: Base-Base interactions energy: -308.185 where: short stacking energy: -124.739 Base-Backbone interact. energy: 0.602 local terms energy: -132.253864 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -32.265 flat angles P-C4'-P energy: -9.245 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -369.646677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.646677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.646677 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -107.677 Base-Backbone interact. energy: -1.319 local terms energy: -121.785362 where: bonds (distance) C4'-P energy: -19.485 bonds (distance) P-C4' energy: -25.510 flat angles C4'-P-C4' energy: -30.757 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -348.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.329946 (E_RNA) where: Base-Base interactions energy: -235.429 where: short stacking energy: -108.848 Base-Backbone interact. energy: -0.352 local terms energy: -112.549020 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -20.265 flat angles C4'-P-C4' energy: -21.296 flat angles P-C4'-P energy: -14.639 tors. eta vs tors. theta energy: -28.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -307.987115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.987115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.987115 (E_RNA) where: Base-Base interactions energy: -205.964 where: short stacking energy: -90.398 Base-Backbone interact. energy: -0.607 local terms energy: -101.416689 where: bonds (distance) C4'-P energy: -17.222 bonds (distance) P-C4' energy: -17.234 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -14.377 tors. eta vs tors. theta energy: -25.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -295.752928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.752928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.752928 (E_RNA) where: Base-Base interactions energy: -188.916 where: short stacking energy: -85.969 Base-Backbone interact. energy: -0.847 local terms energy: -105.989346 where: bonds (distance) C4'-P energy: -25.855 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -14.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -162.522680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.522680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.522680 (E_RNA) where: Base-Base interactions energy: -61.512 where: short stacking energy: -58.606 Base-Backbone interact. energy: -0.384 local terms energy: -100.627303 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -14.562 tors. eta vs tors. theta energy: -9.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -509.445464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.445464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.445464 (E_RNA) where: Base-Base interactions energy: -349.613 where: short stacking energy: -152.235 Base-Backbone interact. energy: -0.645 local terms energy: -159.187810 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.958 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -499.078760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.078760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.078760 (E_RNA) where: Base-Base interactions energy: -340.273 where: short stacking energy: -156.279 Base-Backbone interact. energy: -0.232 local terms energy: -158.574392 where: bonds (distance) C4'-P energy: -33.329 bonds (distance) P-C4' energy: -28.734 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -481.324060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.324060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.324060 (E_RNA) where: Base-Base interactions energy: -325.012 where: short stacking energy: -153.337 Base-Backbone interact. energy: -0.493 local terms energy: -155.818708 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -29.919 flat angles P-C4'-P energy: -22.394 tors. eta vs tors. theta energy: -45.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -437.385963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.385963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.385963 (E_RNA) where: Base-Base interactions energy: -289.132 where: short stacking energy: -122.349 Base-Backbone interact. energy: 1.278 local terms energy: -149.531822 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -33.525 flat angles C4'-P-C4' energy: -31.804 flat angles P-C4'-P energy: -20.500 tors. eta vs tors. theta energy: -36.942 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: 9 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -394.619989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.619989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.619989 (E_RNA) where: Base-Base interactions energy: -280.945 where: short stacking energy: -124.284 Base-Backbone interact. energy: 1.102 local terms energy: -114.776903 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -29.436 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -21.344 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -392.208686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.208686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.208686 (E_RNA) where: Base-Base interactions energy: -265.510 where: short stacking energy: -111.731 Base-Backbone interact. energy: -0.521 local terms energy: -126.178071 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -27.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -330.743899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.743899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.743899 (E_RNA) where: Base-Base interactions energy: -217.195 where: short stacking energy: -98.550 Base-Backbone interact. energy: -0.051 local terms energy: -113.497804 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -17.297 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: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -337.421033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.421033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.421033 (E_RNA) where: Base-Base interactions energy: -220.980 where: short stacking energy: -93.175 Base-Backbone interact. energy: -0.219 local terms energy: -116.222008 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -25.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -317.683073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.683073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.683073 (E_RNA) where: Base-Base interactions energy: -205.974 where: short stacking energy: -97.311 Base-Backbone interact. energy: 3.526 local terms energy: -115.234502 where: bonds (distance) C4'-P energy: -22.800 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -18.851 tors. eta vs tors. theta energy: -19.863 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: 101 Temperature: 1.350000 Total energy: -162.583230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.583230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.583230 (E_RNA) where: Base-Base interactions energy: -69.376 where: short stacking energy: -56.289 Base-Backbone interact. energy: -0.500 local terms energy: -92.707137 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -20.585 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -2.883 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: 4 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -514.124302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.124302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.124302 (E_RNA) where: Base-Base interactions energy: -358.774 where: short stacking energy: -150.127 Base-Backbone interact. energy: -0.913 local terms energy: -154.437702 where: bonds (distance) C4'-P energy: -28.589 bonds (distance) P-C4' energy: -30.854 flat angles C4'-P-C4' energy: -29.607 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -41.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -517.429352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.429352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.429352 (E_RNA) where: Base-Base interactions energy: -358.098 where: short stacking energy: -157.444 Base-Backbone interact. energy: -0.344 local terms energy: -158.986925 where: bonds (distance) C4'-P energy: -32.816 bonds (distance) P-C4' energy: -24.245 flat angles C4'-P-C4' energy: -32.613 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -45.748 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: 10 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -485.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.297464 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -153.636 Base-Backbone interact. energy: -0.294 local terms energy: -143.449197 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -16.264 tors. eta vs tors. theta energy: -38.997 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: 8 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -456.466318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.466318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.466318 (E_RNA) where: Base-Base interactions energy: -313.135 where: short stacking energy: -144.336 Base-Backbone interact. energy: -1.296 local terms energy: -142.035644 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -25.165 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -39.282 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: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -416.016574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.016574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.016574 (E_RNA) where: Base-Base interactions energy: -277.050 where: short stacking energy: -118.213 Base-Backbone interact. energy: -0.586 local terms energy: -138.380405 where: bonds (distance) C4'-P energy: -25.040 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -22.562 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -383.365507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.365507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.365507 (E_RNA) where: Base-Base interactions energy: -259.592 where: short stacking energy: -104.411 Base-Backbone interact. energy: -0.900 local terms energy: -122.873916 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -13.316 tors. eta vs tors. theta energy: -22.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -362.021998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.021998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.021998 (E_RNA) where: Base-Base interactions energy: -230.254 where: short stacking energy: -115.546 Base-Backbone interact. energy: -0.538 local terms energy: -131.230053 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -29.460 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: 1 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -314.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.868738 (E_RNA) where: Base-Base interactions energy: -214.973 where: short stacking energy: -87.402 Base-Backbone interact. energy: -0.669 local terms energy: -99.226825 where: bonds (distance) C4'-P energy: -18.414 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -11.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -282.962988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.962988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.962988 (E_RNA) where: Base-Base interactions energy: -166.528 where: short stacking energy: -78.490 Base-Backbone interact. energy: -2.279 local terms energy: -114.156372 where: bonds (distance) C4'-P energy: -22.381 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -21.321 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: 102 Temperature: 1.350000 Total energy: -172.819160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.819160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.819160 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -70.761 Base-Backbone interact. energy: -0.189 local terms energy: -101.968847 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.854 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -15.512 tors. eta vs tors. theta energy: -8.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -505.299472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.299472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.299472 (E_RNA) where: Base-Base interactions energy: -339.664 where: short stacking energy: -150.904 Base-Backbone interact. energy: -2.201 local terms energy: -163.434628 where: bonds (distance) C4'-P energy: -33.303 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -46.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -528.233695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.233695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.233695 (E_RNA) where: Base-Base interactions energy: -370.492 where: short stacking energy: -160.345 Base-Backbone interact. energy: -0.281 local terms energy: -157.460579 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -31.141 flat angles P-C4'-P energy: -24.910 tors. eta vs tors. theta energy: -47.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -479.913245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.913245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.913245 (E_RNA) where: Base-Base interactions energy: -332.250 where: short stacking energy: -138.398 Base-Backbone interact. energy: -2.311 local terms energy: -145.351523 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -38.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -464.599870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.599870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.599870 (E_RNA) where: Base-Base interactions energy: -320.622 where: short stacking energy: -149.802 Base-Backbone interact. energy: 0.339 local terms energy: -144.316896 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -46.084 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: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -419.327871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.327871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.327871 (E_RNA) where: Base-Base interactions energy: -274.547 where: short stacking energy: -135.985 Base-Backbone interact. energy: -0.625 local terms energy: -144.155960 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -23.773 tors. eta vs tors. theta energy: -37.460 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: 6, replica: 9 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -386.714790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.714790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.714790 (E_RNA) where: Base-Base interactions energy: -261.107 where: short stacking energy: -104.599 Base-Backbone interact. energy: -0.240 local terms energy: -125.367629 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -23.261 flat angles P-C4'-P energy: -25.101 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -332.566347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.566347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.566347 (E_RNA) where: Base-Base interactions energy: -229.289 where: short stacking energy: -118.422 Base-Backbone interact. energy: -0.197 local terms energy: -103.079929 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -17.096 tors. eta vs tors. theta energy: -21.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -315.404815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.404815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.404815 (E_RNA) where: Base-Base interactions energy: -193.139 where: short stacking energy: -101.049 Base-Backbone interact. energy: -1.055 local terms energy: -121.211070 where: bonds (distance) C4'-P energy: -31.615 bonds (distance) P-C4' energy: -23.911 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -19.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -302.689058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.689058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.689058 (E_RNA) where: Base-Base interactions energy: -200.566 where: short stacking energy: -96.841 Base-Backbone interact. energy: -0.152 local terms energy: -101.970552 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -5.368 tors. eta vs tors. theta energy: -18.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -154.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.013866 (E_RNA) where: Base-Base interactions energy: -60.933 where: short stacking energy: -47.414 Base-Backbone interact. energy: -1.562 local terms energy: -91.518965 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -25.562 flat angles C4'-P-C4' energy: -21.706 flat angles P-C4'-P energy: -13.896 tors. eta vs tors. theta energy: -7.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -532.134317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.134317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.134317 (E_RNA) where: Base-Base interactions energy: -365.619 where: short stacking energy: -157.203 Base-Backbone interact. energy: -1.313 local terms energy: -165.202386 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -497.411055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.411055 (E_RNA) where: Base-Base interactions energy: -335.118 where: short stacking energy: -141.897 Base-Backbone interact. energy: -0.991 local terms energy: -161.301966 where: bonds (distance) C4'-P energy: -30.901 bonds (distance) P-C4' energy: -30.578 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -44.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -493.507457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.507457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.507457 (E_RNA) where: Base-Base interactions energy: -342.964 where: short stacking energy: -153.837 Base-Backbone interact. energy: -1.744 local terms energy: -148.799876 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -31.026 flat angles P-C4'-P energy: -16.658 tors. eta vs tors. theta energy: -44.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -476.211648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.211648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.211648 (E_RNA) where: Base-Base interactions energy: -334.741 where: short stacking energy: -160.521 Base-Backbone interact. energy: -0.144 local terms energy: -141.326978 where: bonds (distance) C4'-P energy: -23.692 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -28.044 flat angles P-C4'-P energy: -16.736 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -402.840189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.840189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.840189 (E_RNA) where: Base-Base interactions energy: -279.195 where: short stacking energy: -121.197 Base-Backbone interact. energy: -0.646 local terms energy: -122.999034 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -24.614 flat angles C4'-P-C4' energy: -20.933 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -29.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -406.197284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.197284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.197284 (E_RNA) where: Base-Base interactions energy: -279.932 where: short stacking energy: -116.359 Base-Backbone interact. energy: -0.451 local terms energy: -125.814708 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -23.382 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -29.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -337.621864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.621864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.621864 (E_RNA) where: Base-Base interactions energy: -211.580 where: short stacking energy: -109.827 Base-Backbone interact. energy: -0.492 local terms energy: -125.549247 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -26.690 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: 2 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -310.660970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.660970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.660970 (E_RNA) where: Base-Base interactions energy: -195.036 where: short stacking energy: -95.974 Base-Backbone interact. energy: -0.259 local terms energy: -115.365651 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -24.251 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -15.714 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: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -286.766934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.766934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.766934 (E_RNA) where: Base-Base interactions energy: -182.042 where: short stacking energy: -82.465 Base-Backbone interact. energy: 0.240 local terms energy: -104.965708 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -21.102 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -19.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -170.249465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.249465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.249465 (E_RNA) where: Base-Base interactions energy: -89.572 where: short stacking energy: -62.876 Base-Backbone interact. energy: 0.682 local terms energy: -81.358934 where: bonds (distance) C4'-P energy: -27.160 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -10.514 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -2.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -528.410382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.410382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.410382 (E_RNA) where: Base-Base interactions energy: -363.121 where: short stacking energy: -162.111 Base-Backbone interact. energy: -0.785 local terms energy: -164.503855 where: bonds (distance) C4'-P energy: -32.352 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -46.637 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: 4 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -513.379222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.379222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.379222 (E_RNA) where: Base-Base interactions energy: -359.772 where: short stacking energy: -150.935 Base-Backbone interact. energy: -1.438 local terms energy: -152.169837 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -29.371 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -44.290 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: 8 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -482.534049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.534049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.534049 (E_RNA) where: Base-Base interactions energy: -339.264 where: short stacking energy: -152.288 Base-Backbone interact. energy: 0.356 local terms energy: -143.626599 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -465.430111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.430111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.430111 (E_RNA) where: Base-Base interactions energy: -318.146 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.573 local terms energy: -146.710299 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -31.844 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -20.620 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: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -422.238221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.238221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.238221 (E_RNA) where: Base-Base interactions energy: -282.127 where: short stacking energy: -128.284 Base-Backbone interact. energy: 0.343 local terms energy: -140.454666 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -21.970 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: 6, replica: 9 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -400.791602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.791602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.791602 (E_RNA) where: Base-Base interactions energy: -270.203 where: short stacking energy: -107.292 Base-Backbone interact. energy: -0.824 local terms energy: -129.764477 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -27.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -335.313100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.313100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.313100 (E_RNA) where: Base-Base interactions energy: -207.860 where: short stacking energy: -106.106 Base-Backbone interact. energy: -0.457 local terms energy: -126.995965 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.083 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -19.301 tors. eta vs tors. theta energy: -25.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -282.493704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.493704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.493704 (E_RNA) where: Base-Base interactions energy: -177.592 where: short stacking energy: -71.680 Base-Backbone interact. energy: 0.313 local terms energy: -105.215252 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -30.674 flat angles C4'-P-C4' energy: -27.713 flat angles P-C4'-P energy: -8.471 tors. eta vs tors. theta energy: -10.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -306.163789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.163789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.163789 (E_RNA) where: Base-Base interactions energy: -193.221 where: short stacking energy: -79.627 Base-Backbone interact. energy: -0.692 local terms energy: -112.250972 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -5.893 tors. eta vs tors. theta energy: -22.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -176.832469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -176.832469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -176.832469 (E_RNA) where: Base-Base interactions energy: -75.101 where: short stacking energy: -55.574 Base-Backbone interact. energy: -0.449 local terms energy: -101.282309 where: bonds (distance) C4'-P energy: -27.553 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -29.709 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: 0.788 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: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -541.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.244942 (E_RNA) where: Base-Base interactions energy: -371.501 where: short stacking energy: -161.324 Base-Backbone interact. energy: -0.276 local terms energy: -169.467321 where: bonds (distance) C4'-P energy: -31.667 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -32.495 flat angles P-C4'-P energy: -26.465 tors. eta vs tors. theta energy: -48.686 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: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -481.187243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.187243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187243 (E_RNA) where: Base-Base interactions energy: -331.493 where: short stacking energy: -160.355 Base-Backbone interact. energy: -0.264 local terms energy: -149.430635 where: bonds (distance) C4'-P energy: -29.633 bonds (distance) P-C4' energy: -25.898 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -484.643270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.643270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.643270 (E_RNA) where: Base-Base interactions energy: -326.420 where: short stacking energy: -156.164 Base-Backbone interact. energy: -0.115 local terms energy: -158.108666 where: bonds (distance) C4'-P energy: -33.386 bonds (distance) P-C4' energy: -30.425 flat angles C4'-P-C4' energy: -31.339 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -472.107736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.107736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.107736 (E_RNA) where: Base-Base interactions energy: -331.859 where: short stacking energy: -145.502 Base-Backbone interact. energy: -0.516 local terms energy: -139.733003 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -22.825 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.874 tors. eta vs tors. theta energy: -38.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -402.836334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.836334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.836334 (E_RNA) where: Base-Base interactions energy: -289.274 where: short stacking energy: -117.393 Base-Backbone interact. energy: -1.489 local terms energy: -112.073445 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -28.059 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -20.958 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -371.570862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.570862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.570862 (E_RNA) where: Base-Base interactions energy: -250.204 where: short stacking energy: -130.128 Base-Backbone interact. energy: -0.361 local terms energy: -121.005281 where: bonds (distance) C4'-P energy: -25.745 bonds (distance) P-C4' energy: -19.700 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -28.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -360.281957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.281957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.281957 (E_RNA) where: Base-Base interactions energy: -233.378 where: short stacking energy: -107.522 Base-Backbone interact. energy: -0.296 local terms energy: -126.608645 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -32.217 flat angles P-C4'-P energy: -11.147 tors. eta vs tors. theta energy: -27.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -259.321509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.321509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.321509 (E_RNA) where: Base-Base interactions energy: -146.587 where: short stacking energy: -85.798 Base-Backbone interact. energy: -0.859 local terms energy: -111.875894 where: bonds (distance) C4'-P energy: -17.728 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -21.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -231.145458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.145458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.145458 (E_RNA) where: Base-Base interactions energy: -130.336 where: short stacking energy: -79.981 Base-Backbone interact. energy: -0.193 local terms energy: -100.617161 where: bonds (distance) C4'-P energy: -22.299 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -15.005 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: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -147.267003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.267003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.267003 (E_RNA) where: Base-Base interactions energy: -65.617 where: short stacking energy: -52.346 Base-Backbone interact. energy: -0.518 local terms energy: -81.131419 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -7.671 tors. eta vs tors. theta energy: -5.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -530.869662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.869662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.869662 (E_RNA) where: Base-Base interactions energy: -367.581 where: short stacking energy: -165.738 Base-Backbone interact. energy: -0.791 local terms energy: -162.497694 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -482.471459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.471459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.471459 (E_RNA) where: Base-Base interactions energy: -330.207 where: short stacking energy: -145.396 Base-Backbone interact. energy: 0.202 local terms energy: -152.466797 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -33.144 flat angles P-C4'-P energy: -20.400 tors. eta vs tors. theta energy: -41.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -470.754850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.754850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.754850 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.555 local terms energy: -154.606395 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -24.681 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -46.161 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: 8 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -471.580136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.580136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.580136 (E_RNA) where: Base-Base interactions energy: -324.330 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.704 local terms energy: -146.547067 where: bonds (distance) C4'-P energy: -25.279 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -36.853 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: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -416.863681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.863681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.863681 (E_RNA) where: Base-Base interactions energy: -283.846 where: short stacking energy: -125.979 Base-Backbone interact. energy: -0.485 local terms energy: -132.531944 where: bonds (distance) C4'-P energy: -22.208 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -12.439 tors. eta vs tors. theta energy: -31.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -386.394028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.394028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.394028 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -113.934 Base-Backbone interact. energy: -0.412 local terms energy: -132.749467 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -29.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -330.793978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.793978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.793978 (E_RNA) where: Base-Base interactions energy: -212.832 where: short stacking energy: -105.414 Base-Backbone interact. energy: -1.554 local terms energy: -116.408603 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.555 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -21.127 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: 8, replica: 2 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -279.357523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.357523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.357523 (E_RNA) where: Base-Base interactions energy: -169.602 where: short stacking energy: -76.910 Base-Backbone interact. energy: -0.228 local terms energy: -109.527627 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -21.986 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -12.355 tors. eta vs tors. theta energy: -16.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -233.321395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.321395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.321395 (E_RNA) where: Base-Base interactions energy: -132.312 where: short stacking energy: -77.260 Base-Backbone interact. energy: -0.181 local terms energy: -100.828395 where: bonds (distance) C4'-P energy: -25.783 bonds (distance) P-C4' energy: -30.105 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -3.856 tors. eta vs tors. theta energy: -13.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -157.419641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.419641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.419641 (E_RNA) where: Base-Base interactions energy: -62.674 where: short stacking energy: -47.966 Base-Backbone interact. energy: 0.224 local terms energy: -94.969826 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: 3.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -537.096620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.096620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.096620 (E_RNA) where: Base-Base interactions energy: -375.758 where: short stacking energy: -161.814 Base-Backbone interact. energy: -1.037 local terms energy: -160.301335 where: bonds (distance) C4'-P energy: -29.536 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -494.556584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.556584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.556584 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -157.709 Base-Backbone interact. energy: -1.324 local terms energy: -153.767193 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -35.148 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -18.896 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: 3, replica: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -488.755565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.755565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.755565 (E_RNA) where: Base-Base interactions energy: -330.595 where: short stacking energy: -149.696 Base-Backbone interact. energy: -0.552 local terms energy: -157.608685 where: bonds (distance) C4'-P energy: -26.977 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -27.674 flat angles P-C4'-P energy: -27.082 tors. eta vs tors. theta energy: -44.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -453.276776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.276776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.276776 (E_RNA) where: Base-Base interactions energy: -307.255 where: short stacking energy: -134.718 Base-Backbone interact. energy: -0.007 local terms energy: -146.013957 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -20.578 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -417.451142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.451142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.451142 (E_RNA) where: Base-Base interactions energy: -282.872 where: short stacking energy: -116.365 Base-Backbone interact. energy: -0.633 local terms energy: -133.945649 where: bonds (distance) C4'-P energy: -24.514 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -28.201 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -385.126441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.126441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.126441 (E_RNA) where: Base-Base interactions energy: -247.996 where: short stacking energy: -125.315 Base-Backbone interact. energy: -0.090 local terms energy: -137.040884 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -32.211 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -34.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -290.837072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.837072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.837072 (E_RNA) where: Base-Base interactions energy: -176.332 where: short stacking energy: -86.502 Base-Backbone interact. energy: -1.047 local terms energy: -113.458026 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -22.894 flat angles P-C4'-P energy: -14.931 tors. eta vs tors. theta energy: -17.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -343.943218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.943218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.943218 (E_RNA) where: Base-Base interactions energy: -219.684 where: short stacking energy: -106.014 Base-Backbone interact. energy: -0.855 local terms energy: -123.403769 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -22.932 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -13.437 tors. eta vs tors. theta energy: -24.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -152.167683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.167683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.167683 (E_RNA) where: Base-Base interactions energy: -69.006 where: short stacking energy: -37.815 Base-Backbone interact. energy: 1.674 local terms energy: -84.835929 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -21.660 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -12.005 tors. eta vs tors. theta energy: -2.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -218.434596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.434596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.434596 (E_RNA) where: Base-Base interactions energy: -128.177 where: short stacking energy: -64.171 Base-Backbone interact. energy: -1.157 local terms energy: -89.101082 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -22.030 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -14.848 tors. eta vs tors. theta energy: -7.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -531.470662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.470662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.470662 (E_RNA) where: Base-Base interactions energy: -371.684 where: short stacking energy: -164.631 Base-Backbone interact. energy: -0.196 local terms energy: -159.590268 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -30.844 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -44.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -477.218774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.218774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.218774 (E_RNA) where: Base-Base interactions energy: -318.060 where: short stacking energy: -137.782 Base-Backbone interact. energy: -2.665 local terms energy: -156.493849 where: bonds (distance) C4'-P energy: -29.026 bonds (distance) P-C4' energy: -33.185 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -43.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -481.293731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.293731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.293731 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -156.893 Base-Backbone interact. energy: -0.194 local terms energy: -142.204825 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -28.892 flat angles P-C4'-P energy: -21.007 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -469.168460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.168460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.168460 (E_RNA) where: Base-Base interactions energy: -322.492 where: short stacking energy: -133.904 Base-Backbone interact. energy: -1.253 local terms energy: -145.423472 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -19.982 tors. eta vs tors. theta energy: -38.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -416.743069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.743069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.743069 (E_RNA) where: Base-Base interactions energy: -287.848 where: short stacking energy: -115.542 Base-Backbone interact. energy: -0.702 local terms energy: -128.192947 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -28.203 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -22.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -365.151381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.151381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.151381 (E_RNA) where: Base-Base interactions energy: -233.182 where: short stacking energy: -106.999 Base-Backbone interact. energy: -0.399 local terms energy: -131.570445 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -17.624 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -309.577814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.577814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.577814 (E_RNA) where: Base-Base interactions energy: -192.006 where: short stacking energy: -95.989 Base-Backbone interact. energy: -0.349 local terms energy: -117.222275 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -23.504 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: 6 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -342.879610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.879610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879610 (E_RNA) where: Base-Base interactions energy: -238.208 where: short stacking energy: -116.911 Base-Backbone interact. energy: 1.466 local terms energy: -106.137813 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -31.021 flat angles C4'-P-C4' energy: -16.347 flat angles P-C4'-P energy: -13.500 tors. eta vs tors. theta energy: -23.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -160.065760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.065760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.065760 (E_RNA) where: Base-Base interactions energy: -76.807 where: short stacking energy: -51.540 Base-Backbone interact. energy: -0.676 local terms energy: -82.582650 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: 2.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -213.956809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.956809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.956809 (E_RNA) where: Base-Base interactions energy: -119.675 where: short stacking energy: -67.950 Base-Backbone interact. energy: 0.361 local terms energy: -94.642735 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -23.746 flat angles C4'-P-C4' energy: -24.516 flat angles P-C4'-P energy: -7.411 tors. eta vs tors. theta energy: -11.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -525.900217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.900217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.900217 (E_RNA) where: Base-Base interactions energy: -365.574 where: short stacking energy: -157.743 Base-Backbone interact. energy: -0.592 local terms energy: -159.734225 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -35.986 flat angles P-C4'-P energy: -22.306 tors. eta vs tors. theta energy: -44.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -483.919959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.919959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.919959 (E_RNA) where: Base-Base interactions energy: -326.276 where: short stacking energy: -139.173 Base-Backbone interact. energy: -0.812 local terms energy: -156.832389 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -43.342 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: 110 Temperature: 1.000000 Total energy: -496.518654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.518654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.518654 (E_RNA) where: Base-Base interactions energy: -347.110 where: short stacking energy: -156.103 Base-Backbone interact. energy: -0.094 local terms energy: -149.315028 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -27.162 flat angles C4'-P-C4' energy: -35.844 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -39.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -480.488858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.488858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.488858 (E_RNA) where: Base-Base interactions energy: -347.363 where: short stacking energy: -147.788 Base-Backbone interact. energy: -0.690 local terms energy: -132.435349 where: bonds (distance) C4'-P energy: -23.425 bonds (distance) P-C4' energy: -21.336 flat angles C4'-P-C4' energy: -29.088 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -40.531 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: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -436.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.020544 (E_RNA) where: Base-Base interactions energy: -304.208 where: short stacking energy: -125.419 Base-Backbone interact. energy: 0.263 local terms energy: -132.074759 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.536 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -28.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -393.883504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.883504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.883504 (E_RNA) where: Base-Base interactions energy: -265.507 where: short stacking energy: -108.581 Base-Backbone interact. energy: 0.291 local terms energy: -128.667303 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -29.986 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -24.172 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: 6 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -421.868104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.868104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.868104 (E_RNA) where: Base-Base interactions energy: -313.630 where: short stacking energy: -126.349 Base-Backbone interact. energy: 0.814 local terms energy: -109.052313 where: bonds (distance) C4'-P energy: -18.176 bonds (distance) P-C4' energy: -21.427 flat angles C4'-P-C4' energy: -22.411 flat angles P-C4'-P energy: -11.049 tors. eta vs tors. theta energy: -35.989 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: 2 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -308.750559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.750559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.750559 (E_RNA) where: Base-Base interactions energy: -190.445 where: short stacking energy: -92.979 Base-Backbone interact. energy: 2.948 local terms energy: -121.253713 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -21.025 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: 1 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -153.158936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.158936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.158936 (E_RNA) where: Base-Base interactions energy: -58.148 where: short stacking energy: -36.309 Base-Backbone interact. energy: -0.273 local terms energy: -94.738076 where: bonds (distance) C4'-P energy: -19.977 bonds (distance) P-C4' energy: -26.462 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -0.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -141.862770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.862770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.862770 (E_RNA) where: Base-Base interactions energy: -60.438 where: short stacking energy: -44.471 Base-Backbone interact. energy: 2.623 local terms energy: -84.048460 where: bonds (distance) C4'-P energy: -33.266 bonds (distance) P-C4' energy: -24.976 flat angles C4'-P-C4' energy: -20.587 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: 6.820 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: 3 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -534.720344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.720344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.720344 (E_RNA) where: Base-Base interactions energy: -371.966 where: short stacking energy: -156.676 Base-Backbone interact. energy: -2.012 local terms energy: -160.742532 where: bonds (distance) C4'-P energy: -29.098 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -19.171 tors. eta vs tors. theta energy: -47.041 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: 4 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -492.602515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.602515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.602515 (E_RNA) where: Base-Base interactions energy: -332.316 where: short stacking energy: -142.493 Base-Backbone interact. energy: -0.176 local terms energy: -160.110501 where: bonds (distance) C4'-P energy: -34.877 bonds (distance) P-C4' energy: -33.874 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -481.829310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.829310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.829310 (E_RNA) where: Base-Base interactions energy: -322.033 where: short stacking energy: -138.266 Base-Backbone interact. energy: -0.166 local terms energy: -159.630321 where: bonds (distance) C4'-P energy: -32.102 bonds (distance) P-C4' energy: -27.409 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -26.470 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -454.141284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.141284 (E_RNA) where: Base-Base interactions energy: -313.646 where: short stacking energy: -140.171 Base-Backbone interact. energy: -1.076 local terms energy: -139.419483 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -35.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -435.747132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.747132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.747132 (E_RNA) where: Base-Base interactions energy: -297.646 where: short stacking energy: -133.218 Base-Backbone interact. energy: -0.339 local terms energy: -137.762064 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -457.970779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.970779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.970779 (E_RNA) where: Base-Base interactions energy: -323.841 where: short stacking energy: -136.553 Base-Backbone interact. energy: 0.114 local terms energy: -134.244215 where: bonds (distance) C4'-P energy: -24.833 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -31.768 flat angles P-C4'-P energy: -20.084 tors. eta vs tors. theta energy: -33.454 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: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -370.896263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.896263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.896263 (E_RNA) where: Base-Base interactions energy: -241.879 where: short stacking energy: -110.683 Base-Backbone interact. energy: -0.365 local terms energy: -128.652466 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -25.665 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: 2 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -312.179163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.179163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.179163 (E_RNA) where: Base-Base interactions energy: -189.192 where: short stacking energy: -94.499 Base-Backbone interact. energy: -0.595 local terms energy: -122.392100 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -20.416 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -23.898 tors. eta vs tors. theta energy: -22.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -178.463587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.463587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.463587 (E_RNA) where: Base-Base interactions energy: -87.165 where: short stacking energy: -60.599 Base-Backbone interact. energy: -0.701 local terms energy: -90.597036 where: bonds (distance) C4'-P energy: -31.102 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -24.292 flat angles P-C4'-P energy: -10.745 tors. eta vs tors. theta energy: -5.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -150.339113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.339113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.339113 (E_RNA) where: Base-Base interactions energy: -71.045 where: short stacking energy: -62.991 Base-Backbone interact. energy: -0.647 local terms energy: -78.646331 where: bonds (distance) C4'-P energy: -24.916 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -23.085 flat angles P-C4'-P energy: -16.105 tors. eta vs tors. theta energy: 0.335 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -531.341489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.341489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.341489 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.226 local terms energy: -160.071238 where: bonds (distance) C4'-P energy: -27.792 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -37.041 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -45.484 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: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -496.685955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.685955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.685955 (E_RNA) where: Base-Base interactions energy: -334.362 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.253 local terms energy: -162.071025 where: bonds (distance) C4'-P energy: -28.683 bonds (distance) P-C4' energy: -31.308 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -26.146 tors. eta vs tors. theta energy: -46.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -479.551831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.551831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.551831 (E_RNA) where: Base-Base interactions energy: -320.377 where: short stacking energy: -144.858 Base-Backbone interact. energy: -0.641 local terms energy: -158.534367 where: bonds (distance) C4'-P energy: -30.492 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -22.690 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: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -454.316366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.316366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.316366 (E_RNA) where: Base-Base interactions energy: -318.303 where: short stacking energy: -143.119 Base-Backbone interact. energy: -1.167 local terms energy: -134.845565 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -24.217 flat angles P-C4'-P energy: -21.355 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: 5, replica: 6 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -474.494467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.494467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.494467 (E_RNA) where: Base-Base interactions energy: -334.763 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.961 local terms energy: -138.770254 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -31.623 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: 112 Temperature: 1.150000 Total energy: -413.050504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.050504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.050504 (E_RNA) where: Base-Base interactions energy: -283.653 where: short stacking energy: -113.193 Base-Backbone interact. energy: -0.219 local terms energy: -129.178110 where: bonds (distance) C4'-P energy: -18.576 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -29.339 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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -281.542375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.542375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.542375 (E_RNA) where: Base-Base interactions energy: -163.748 where: short stacking energy: -79.824 Base-Backbone interact. energy: -0.236 local terms energy: -117.558109 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -32.515 flat angles C4'-P-C4' energy: -19.594 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -14.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -346.486518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.486518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.486518 (E_RNA) where: Base-Base interactions energy: -217.677 where: short stacking energy: -103.506 Base-Backbone interact. energy: -0.150 local terms energy: -128.659494 where: bonds (distance) C4'-P energy: -32.365 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -25.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -169.080432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.080432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.080432 (E_RNA) where: Base-Base interactions energy: -74.185 where: short stacking energy: -63.931 Base-Backbone interact. energy: -1.845 local terms energy: -93.050326 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -23.542 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -4.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -146.755858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.755858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.755858 (E_RNA) where: Base-Base interactions energy: -55.926 where: short stacking energy: -47.485 Base-Backbone interact. energy: 0.329 local terms energy: -91.158586 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -1.034 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: 3 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -531.934066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.934066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.934066 (E_RNA) where: Base-Base interactions energy: -367.035 where: short stacking energy: -149.859 Base-Backbone interact. energy: -2.191 local terms energy: -162.708136 where: bonds (distance) C4'-P energy: -31.486 bonds (distance) P-C4' energy: -29.133 flat angles C4'-P-C4' energy: -34.019 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -479.456845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.456845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456845 (E_RNA) where: Base-Base interactions energy: -326.981 where: short stacking energy: -154.866 Base-Backbone interact. energy: -0.854 local terms energy: -151.622005 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -482.805591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.805591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.805591 (E_RNA) where: Base-Base interactions energy: -331.671 where: short stacking energy: -152.755 Base-Backbone interact. energy: -0.165 local terms energy: -150.969869 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -24.261 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -21.592 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: 4, replica: 6 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -485.648475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.648475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.648475 (E_RNA) where: Base-Base interactions energy: -359.680 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.394 local terms energy: -125.574447 where: bonds (distance) C4'-P energy: -10.522 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -32.698 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -432.007769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.007769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.007769 (E_RNA) where: Base-Base interactions energy: -292.742 where: short stacking energy: -122.320 Base-Backbone interact. energy: -2.378 local terms energy: -136.887585 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -28.309 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -31.621 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: 10 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -421.190549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.190549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.190549 (E_RNA) where: Base-Base interactions energy: -276.070 where: short stacking energy: -134.537 Base-Backbone interact. energy: -0.046 local terms energy: -145.074442 where: bonds (distance) C4'-P energy: -30.350 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -31.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -317.050686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.050686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.050686 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -95.229 Base-Backbone interact. energy: -1.007 local terms energy: -113.403231 where: bonds (distance) C4'-P energy: -24.051 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -25.919 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -352.885243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.885243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.885243 (E_RNA) where: Base-Base interactions energy: -222.553 where: short stacking energy: -105.925 Base-Backbone interact. energy: -0.158 local terms energy: -130.174490 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -27.489 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -14.734 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -156.603273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.603273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.603273 (E_RNA) where: Base-Base interactions energy: -71.023 where: short stacking energy: -48.377 Base-Backbone interact. energy: 1.754 local terms energy: -87.334412 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -21.897 flat angles P-C4'-P energy: -13.451 tors. eta vs tors. theta energy: -1.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -140.562481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.562481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.562481 (E_RNA) where: Base-Base interactions energy: -54.854 where: short stacking energy: -32.214 Base-Backbone interact. energy: 1.517 local terms energy: -87.225537 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -21.678 flat angles P-C4'-P energy: -14.491 tors. eta vs tors. theta energy: 4.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -532.647400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.647400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.647400 (E_RNA) where: Base-Base interactions energy: -367.795 where: short stacking energy: -145.357 Base-Backbone interact. energy: -0.990 local terms energy: -163.861953 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -32.888 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -27.095 tors. eta vs tors. theta energy: -45.362 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: 114 Temperature: 0.950000 Total energy: -497.021123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.021123 (E_RNA) where: Base-Base interactions energy: -344.456 where: short stacking energy: -154.627 Base-Backbone interact. energy: -0.111 local terms energy: -152.453575 where: bonds (distance) C4'-P energy: -31.588 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -27.800 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -515.414218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.414218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.414218 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -158.680 Base-Backbone interact. energy: 0.574 local terms energy: -143.148795 where: bonds (distance) C4'-P energy: -23.747 bonds (distance) P-C4' energy: -27.896 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -38.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -468.921330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.921330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.921330 (E_RNA) where: Base-Base interactions energy: -330.390 where: short stacking energy: -152.217 Base-Backbone interact. energy: -0.741 local terms energy: -137.790251 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -18.802 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -446.559549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.559549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.559549 (E_RNA) where: Base-Base interactions energy: -320.212 where: short stacking energy: -150.449 Base-Backbone interact. energy: -0.873 local terms energy: -125.474966 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -22.662 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -34.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -443.938960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.938960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.938960 (E_RNA) where: Base-Base interactions energy: -307.054 where: short stacking energy: -145.039 Base-Backbone interact. energy: 0.956 local terms energy: -137.840170 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -25.504 flat angles P-C4'-P energy: -17.788 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: 7, replica: 5 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -366.066960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.066960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.066960 (E_RNA) where: Base-Base interactions energy: -253.082 where: short stacking energy: -120.353 Base-Backbone interact. energy: 1.164 local terms energy: -114.149598 where: bonds (distance) C4'-P energy: -19.032 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -21.769 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -30.760 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: 114 Temperature: 1.250000 Total energy: -316.603788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.603788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.603788 (E_RNA) where: Base-Base interactions energy: -199.019 where: short stacking energy: -88.025 Base-Backbone interact. energy: 1.593 local terms energy: -119.177831 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -31.463 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -12.090 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -189.272754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.272754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.272754 (E_RNA) where: Base-Base interactions energy: -108.711 where: short stacking energy: -76.941 Base-Backbone interact. energy: 1.371 local terms energy: -81.931808 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.069 flat angles C4'-P-C4' energy: -20.100 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -11.738 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: 114 Temperature: 1.350000 Total energy: -140.191089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.191089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.191089 (E_RNA) where: Base-Base interactions energy: -61.532 where: short stacking energy: -40.239 Base-Backbone interact. energy: -0.613 local terms energy: -78.045609 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -20.785 flat angles P-C4'-P energy: -4.354 tors. eta vs tors. theta energy: -4.491 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: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -527.277299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.277299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.277299 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -151.962 Base-Backbone interact. energy: -0.099 local terms energy: -166.593573 where: bonds (distance) C4'-P energy: -32.596 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -46.039 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: 6 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -519.350667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.350667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.350667 (E_RNA) where: Base-Base interactions energy: -363.957 where: short stacking energy: -149.756 Base-Backbone interact. energy: -0.780 local terms energy: -154.613784 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -27.228 tors. eta vs tors. theta energy: -38.054 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: 8 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -469.114151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.114151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.114151 (E_RNA) where: Base-Base interactions energy: -327.244 where: short stacking energy: -146.765 Base-Backbone interact. energy: -0.426 local terms energy: -141.444692 where: bonds (distance) C4'-P energy: -17.951 bonds (distance) P-C4' energy: -33.371 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -14.407 tors. eta vs tors. theta energy: -41.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -452.483697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.483697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.483697 (E_RNA) where: Base-Base interactions energy: -322.154 where: short stacking energy: -138.119 Base-Backbone interact. energy: -0.368 local terms energy: -129.962064 where: bonds (distance) C4'-P energy: -26.322 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -30.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -459.016579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.016579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.016579 (E_RNA) where: Base-Base interactions energy: -317.930 where: short stacking energy: -147.882 Base-Backbone interact. energy: 0.701 local terms energy: -141.787752 where: bonds (distance) C4'-P energy: -28.663 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -43.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -415.731455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.731455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.731455 (E_RNA) where: Base-Base interactions energy: -270.166 where: short stacking energy: -122.288 Base-Backbone interact. energy: -0.337 local terms energy: -145.229390 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -351.926658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926658 (E_RNA) where: Base-Base interactions energy: -226.235 where: short stacking energy: -105.986 Base-Backbone interact. energy: -0.251 local terms energy: -125.440157 where: bonds (distance) C4'-P energy: -29.809 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -17.833 tors. eta vs tors. theta energy: -21.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -303.665054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.665054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.665054 (E_RNA) where: Base-Base interactions energy: -189.653 where: short stacking energy: -89.626 Base-Backbone interact. energy: -0.836 local terms energy: -113.175831 where: bonds (distance) C4'-P energy: -25.164 bonds (distance) P-C4' energy: -28.260 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -13.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -211.284875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.284875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.284875 (E_RNA) where: Base-Base interactions energy: -113.848 where: short stacking energy: -61.801 Base-Backbone interact. energy: -0.646 local terms energy: -96.790802 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -30.605 flat angles C4'-P-C4' energy: -24.368 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: 0.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -160.152307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.152307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.152307 (E_RNA) where: Base-Base interactions energy: -68.128 where: short stacking energy: -48.641 Base-Backbone interact. energy: 0.013 local terms energy: -92.037444 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -31.057 flat angles C4'-P-C4' energy: -22.635 flat angles P-C4'-P energy: -14.830 tors. eta vs tors. theta energy: 2.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -536.830398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.830398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.830398 (E_RNA) where: Base-Base interactions energy: -387.304 where: short stacking energy: -167.301 Base-Backbone interact. energy: -0.492 local terms energy: -149.034803 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -25.876 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -511.873976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.873976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.873976 (E_RNA) where: Base-Base interactions energy: -359.151 where: short stacking energy: -152.118 Base-Backbone interact. energy: -0.272 local terms energy: -152.450452 where: bonds (distance) C4'-P energy: -28.991 bonds (distance) P-C4' energy: -30.723 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -35.731 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: 8 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -487.590130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.590130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.590130 (E_RNA) where: Base-Base interactions energy: -332.930 where: short stacking energy: -147.223 Base-Backbone interact. energy: -0.159 local terms energy: -154.501235 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -34.832 flat angles P-C4'-P energy: -17.046 tors. eta vs tors. theta energy: -42.147 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: 4, replica: 9 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -461.031293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.031293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.031293 (E_RNA) where: Base-Base interactions energy: -328.438 where: short stacking energy: -130.146 Base-Backbone interact. energy: -0.751 local terms energy: -131.842030 where: bonds (distance) C4'-P energy: -18.076 bonds (distance) P-C4' energy: -27.003 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -458.750754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.750754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.750754 (E_RNA) where: Base-Base interactions energy: -315.779 where: short stacking energy: -144.793 Base-Backbone interact. energy: -1.870 local terms energy: -141.101142 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -23.989 tors. eta vs tors. theta energy: -41.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -427.425387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.425387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.425387 (E_RNA) where: Base-Base interactions energy: -296.217 where: short stacking energy: -122.664 Base-Backbone interact. energy: -0.473 local terms energy: -130.735368 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -18.782 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: 7, replica: 5 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -367.726956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.726956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.726956 (E_RNA) where: Base-Base interactions energy: -243.460 where: short stacking energy: -119.997 Base-Backbone interact. energy: -0.505 local terms energy: -123.762238 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -12.589 tors. eta vs tors. theta energy: -31.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -289.442649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.442649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.442649 (E_RNA) where: Base-Base interactions energy: -187.364 where: short stacking energy: -78.184 Base-Backbone interact. energy: -0.711 local terms energy: -101.367395 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -19.790 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -11.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -264.040794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.040794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.040794 (E_RNA) where: Base-Base interactions energy: -143.580 where: short stacking energy: -80.439 Base-Backbone interact. energy: -1.344 local terms energy: -119.116982 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -15.004 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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -146.701288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.701288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.701288 (E_RNA) where: Base-Base interactions energy: -61.368 where: short stacking energy: -60.617 Base-Backbone interact. energy: -0.331 local terms energy: -85.002496 where: bonds (distance) C4'-P energy: -23.265 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -15.406 flat angles P-C4'-P energy: -12.065 tors. eta vs tors. theta energy: -0.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -536.210708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.210708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.210708 (E_RNA) where: Base-Base interactions energy: -372.251 where: short stacking energy: -159.990 Base-Backbone interact. energy: -0.498 local terms energy: -163.461663 where: bonds (distance) C4'-P energy: -31.497 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -37.660 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -518.332228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.332228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.332228 (E_RNA) where: Base-Base interactions energy: -364.162 where: short stacking energy: -156.987 Base-Backbone interact. energy: -0.241 local terms energy: -153.928665 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -497.049763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.049763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.049763 (E_RNA) where: Base-Base interactions energy: -342.572 where: short stacking energy: -143.034 Base-Backbone interact. energy: -0.420 local terms energy: -154.058639 where: bonds (distance) C4'-P energy: -30.240 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -42.865 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: 4, replica: 4 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -463.191799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191799 (E_RNA) where: Base-Base interactions energy: -316.910 where: short stacking energy: -131.396 Base-Backbone interact. energy: -0.125 local terms energy: -146.156345 where: bonds (distance) C4'-P energy: -29.920 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -23.272 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -437.464302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.464302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.464302 (E_RNA) where: Base-Base interactions energy: -304.091 where: short stacking energy: -131.440 Base-Backbone interact. energy: -1.149 local terms energy: -132.224655 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -32.185 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: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -377.844200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.844200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.844200 (E_RNA) where: Base-Base interactions energy: -253.918 where: short stacking energy: -122.857 Base-Backbone interact. energy: -0.349 local terms energy: -123.576620 where: bonds (distance) C4'-P energy: -25.584 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -29.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -400.770333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.770333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.770333 (E_RNA) where: Base-Base interactions energy: -262.549 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.394 local terms energy: -137.827431 where: bonds (distance) C4'-P energy: -21.878 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -24.951 tors. eta vs tors. theta energy: -30.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -288.579831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.579831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.579831 (E_RNA) where: Base-Base interactions energy: -172.638 where: short stacking energy: -82.601 Base-Backbone interact. energy: -1.560 local terms energy: -114.381785 where: bonds (distance) C4'-P energy: -24.436 bonds (distance) P-C4' energy: -29.721 flat angles C4'-P-C4' energy: -26.396 flat angles P-C4'-P energy: -18.895 tors. eta vs tors. theta energy: -14.935 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -253.970994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.970994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.970994 (E_RNA) where: Base-Base interactions energy: -141.818 where: short stacking energy: -66.556 Base-Backbone interact. energy: -0.352 local terms energy: -111.801505 where: bonds (distance) C4'-P energy: -31.137 bonds (distance) P-C4' energy: -29.626 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -8.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -146.626221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.626221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.626221 (E_RNA) where: Base-Base interactions energy: -57.497 where: short stacking energy: -53.230 Base-Backbone interact. energy: -0.120 local terms energy: -89.009040 where: bonds (distance) C4'-P energy: -28.849 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -19.916 flat angles P-C4'-P energy: -12.842 tors. eta vs tors. theta energy: -1.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -539.107761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.107761 (E_RNA) where: Base-Base interactions energy: -378.309 where: short stacking energy: -160.674 Base-Backbone interact. energy: -0.152 local terms energy: -160.646376 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -44.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -516.088647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088647 (E_RNA) where: Base-Base interactions energy: -358.079 where: short stacking energy: -148.241 Base-Backbone interact. energy: -1.102 local terms energy: -156.907235 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -22.908 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: 3, replica: 8 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -485.034901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.034901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.034901 (E_RNA) where: Base-Base interactions energy: -337.108 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.124 local terms energy: -147.802337 where: bonds (distance) C4'-P energy: -32.633 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -19.612 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: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -459.585555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.585555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.585555 (E_RNA) where: Base-Base interactions energy: -321.076 where: short stacking energy: -148.226 Base-Backbone interact. energy: -0.368 local terms energy: -138.141359 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -27.850 flat angles P-C4'-P energy: -18.197 tors. eta vs tors. theta energy: -39.674 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: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -443.496415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.496415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.496415 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -135.481 Base-Backbone interact. energy: -0.412 local terms energy: -135.461152 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -27.519 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -27.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -382.963915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.963915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.963915 (E_RNA) where: Base-Base interactions energy: -252.653 where: short stacking energy: -142.532 Base-Backbone interact. energy: -0.109 local terms energy: -130.201111 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -27.491 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -39.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -420.556476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.556476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.556476 (E_RNA) where: Base-Base interactions energy: -281.130 where: short stacking energy: -140.082 Base-Backbone interact. energy: -0.700 local terms energy: -138.726661 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -33.617 flat angles P-C4'-P energy: -18.035 tors. eta vs tors. theta energy: -39.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -296.573121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.573121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.573121 (E_RNA) where: Base-Base interactions energy: -180.928 where: short stacking energy: -88.035 Base-Backbone interact. energy: -0.375 local terms energy: -115.270213 where: bonds (distance) C4'-P energy: -21.915 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -15.065 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -257.432365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.432365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.432365 (E_RNA) where: Base-Base interactions energy: -153.692 where: short stacking energy: -81.914 Base-Backbone interact. energy: -1.475 local terms energy: -102.264790 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -11.017 tors. eta vs tors. theta energy: -14.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -145.649282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.649282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.649282 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -55.723 Base-Backbone interact. energy: -0.297 local terms energy: -86.908116 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -29.786 flat angles C4'-P-C4' energy: -10.850 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -6.138 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: 1, replica: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -526.264173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.264173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.264173 (E_RNA) where: Base-Base interactions energy: -363.554 where: short stacking energy: -154.063 Base-Backbone interact. energy: -0.352 local terms energy: -162.357633 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -23.443 tors. eta vs tors. theta energy: -44.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -495.791673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.791673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.791673 (E_RNA) where: Base-Base interactions energy: -348.943 where: short stacking energy: -144.054 Base-Backbone interact. energy: -0.313 local terms energy: -146.535326 where: bonds (distance) C4'-P energy: -27.462 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -40.626 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -521.957327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.957327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.957327 (E_RNA) where: Base-Base interactions energy: -374.927 where: short stacking energy: -141.301 Base-Backbone interact. energy: -0.875 local terms energy: -146.156163 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -23.396 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -457.601224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.601224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.601224 (E_RNA) where: Base-Base interactions energy: -316.823 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.326 local terms energy: -140.452959 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -11.759 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: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -419.747115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.747115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.747115 (E_RNA) where: Base-Base interactions energy: -290.630 where: short stacking energy: -108.311 Base-Backbone interact. energy: -1.393 local terms energy: -127.723589 where: bonds (distance) C4'-P energy: -19.334 bonds (distance) P-C4' energy: -26.032 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -24.161 tors. eta vs tors. theta energy: -26.388 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: 6, replica: 10 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -381.661739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.661739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.661739 (E_RNA) where: Base-Base interactions energy: -242.630 where: short stacking energy: -114.341 Base-Backbone interact. energy: -1.121 local terms energy: -137.910732 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -30.533 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -30.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -341.210777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.210777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.210777 (E_RNA) where: Base-Base interactions energy: -214.346 where: short stacking energy: -107.185 Base-Backbone interact. energy: -1.394 local terms energy: -125.470652 where: bonds (distance) C4'-P energy: -31.313 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -20.575 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -27.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -272.885148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.885148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.885148 (E_RNA) where: Base-Base interactions energy: -170.599 where: short stacking energy: -90.904 Base-Backbone interact. energy: -0.518 local terms energy: -101.767543 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -19.173 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -8.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -309.188006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.188006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.188006 (E_RNA) where: Base-Base interactions energy: -202.457 where: short stacking energy: -93.533 Base-Backbone interact. energy: -1.202 local terms energy: -105.529603 where: bonds (distance) C4'-P energy: -18.346 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -24.596 flat angles P-C4'-P energy: -20.108 tors. eta vs tors. theta energy: -13.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -143.404684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.404684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.404684 (E_RNA) where: Base-Base interactions energy: -53.140 where: short stacking energy: -48.727 Base-Backbone interact. energy: -0.249 local terms energy: -90.015441 where: bonds (distance) C4'-P energy: -26.517 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -22.387 flat angles P-C4'-P energy: -11.480 tors. eta vs tors. theta energy: -5.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -531.518683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.518683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.518683 (E_RNA) where: Base-Base interactions energy: -366.971 where: short stacking energy: -158.286 Base-Backbone interact. energy: -0.416 local terms energy: -164.131399 where: bonds (distance) C4'-P energy: -32.489 bonds (distance) P-C4' energy: -30.399 flat angles C4'-P-C4' energy: -32.176 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -45.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -491.032068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032068 (E_RNA) where: Base-Base interactions energy: -342.081 where: short stacking energy: -134.481 Base-Backbone interact. energy: -0.773 local terms energy: -148.178042 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -28.185 flat angles P-C4'-P energy: -21.799 tors. eta vs tors. theta energy: -34.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -512.010945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.010945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.010945 (E_RNA) where: Base-Base interactions energy: -372.437 where: short stacking energy: -140.954 Base-Backbone interact. energy: -1.363 local terms energy: -138.210394 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -31.022 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -471.664985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.664985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.664985 (E_RNA) where: Base-Base interactions energy: -316.297 where: short stacking energy: -142.150 Base-Backbone interact. energy: -1.199 local terms energy: -154.169176 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -35.311 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -43.554 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: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -403.858783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.858783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.858783 (E_RNA) where: Base-Base interactions energy: -280.673 where: short stacking energy: -123.816 Base-Backbone interact. energy: 0.864 local terms energy: -124.049184 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -26.341 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: 10 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -391.431480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.431480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.431480 (E_RNA) where: Base-Base interactions energy: -265.203 where: short stacking energy: -132.614 Base-Backbone interact. energy: -0.421 local terms energy: -125.808335 where: bonds (distance) C4'-P energy: -22.532 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -24.713 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -40.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -345.293716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.293716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.293716 (E_RNA) where: Base-Base interactions energy: -222.650 where: short stacking energy: -110.992 Base-Backbone interact. energy: -0.110 local terms energy: -122.533553 where: bonds (distance) C4'-P energy: -26.055 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -22.442 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -26.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -275.656152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.656152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.656152 (E_RNA) where: Base-Base interactions energy: -160.219 where: short stacking energy: -75.673 Base-Backbone interact. energy: 0.313 local terms energy: -115.750501 where: bonds (distance) C4'-P energy: -29.388 bonds (distance) P-C4' energy: -27.864 flat angles C4'-P-C4' energy: -23.103 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -14.513 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: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -269.630652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.630652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.630652 (E_RNA) where: Base-Base interactions energy: -174.539 where: short stacking energy: -83.809 Base-Backbone interact. energy: 1.082 local terms energy: -96.173642 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -20.013 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -12.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -142.595356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.595356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.595356 (E_RNA) where: Base-Base interactions energy: -56.013 where: short stacking energy: -50.974 Base-Backbone interact. energy: 0.333 local terms energy: -86.915628 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -23.803 flat angles C4'-P-C4' energy: -23.175 flat angles P-C4'-P energy: -14.962 tors. eta vs tors. theta energy: -8.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -530.302961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.302961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.302961 (E_RNA) where: Base-Base interactions energy: -372.304 where: short stacking energy: -174.701 Base-Backbone interact. energy: -0.626 local terms energy: -157.373164 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -47.097 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: 6 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -518.341199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.341199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.341199 (E_RNA) where: Base-Base interactions energy: -367.933 where: short stacking energy: -144.829 Base-Backbone interact. energy: -1.552 local terms energy: -148.857004 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -38.010 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: 121 Temperature: 1.000000 Total energy: -477.841390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.841390 (E_RNA) where: Base-Base interactions energy: -328.151 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.578 local terms energy: -149.111603 where: bonds (distance) C4'-P energy: -26.630 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -32.109 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -459.348734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.348734 (E_RNA) where: Base-Base interactions energy: -313.002 where: short stacking energy: -149.952 Base-Backbone interact. energy: -0.582 local terms energy: -145.765327 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -14.952 tors. eta vs tors. theta energy: -42.614 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: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -427.307392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.307392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.307392 (E_RNA) where: Base-Base interactions energy: -291.610 where: short stacking energy: -132.813 Base-Backbone interact. energy: -0.099 local terms energy: -135.598177 where: bonds (distance) C4'-P energy: -31.727 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -357.702604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.702604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.702604 (E_RNA) where: Base-Base interactions energy: -227.873 where: short stacking energy: -119.221 Base-Backbone interact. energy: 0.241 local terms energy: -130.070547 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -29.968 flat angles P-C4'-P energy: -13.589 tors. eta vs tors. theta energy: -29.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -385.394246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.394246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.394246 (E_RNA) where: Base-Base interactions energy: -263.367 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.311 local terms energy: -121.716753 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -19.787 flat angles C4'-P-C4' energy: -22.936 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -35.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -260.325804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.325804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.325804 (E_RNA) where: Base-Base interactions energy: -148.591 where: short stacking energy: -82.424 Base-Backbone interact. energy: -0.748 local terms energy: -110.986170 where: bonds (distance) C4'-P energy: -25.172 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -22.454 flat angles P-C4'-P energy: -16.880 tors. eta vs tors. theta energy: -15.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -318.738422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.738422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.738422 (E_RNA) where: Base-Base interactions energy: -220.825 where: short stacking energy: -106.283 Base-Backbone interact. energy: 0.925 local terms energy: -98.838394 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -12.973 tors. eta vs tors. theta energy: -21.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -148.969881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.969881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.969881 (E_RNA) where: Base-Base interactions energy: -54.631 where: short stacking energy: -45.367 Base-Backbone interact. energy: 0.832 local terms energy: -95.170221 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -18.269 tors. eta vs tors. theta energy: -1.639 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: 3 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -531.482962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.482962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.482962 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.213 local terms energy: -164.259177 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -32.717 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -21.889 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: 2, replica: 6 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -529.242775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.242775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.242775 (E_RNA) where: Base-Base interactions energy: -367.834 where: short stacking energy: -149.972 Base-Backbone interact. energy: -0.233 local terms energy: -161.176347 where: bonds (distance) C4'-P energy: -29.151 bonds (distance) P-C4' energy: -32.600 flat angles C4'-P-C4' energy: -36.023 flat angles P-C4'-P energy: -21.314 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: 3, replica: 8 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -495.557896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.557896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557896 (E_RNA) where: Base-Base interactions energy: -338.019 where: short stacking energy: -161.093 Base-Backbone interact. energy: -0.252 local terms energy: -157.287309 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -30.405 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -46.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -487.604469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.604469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.604469 (E_RNA) where: Base-Base interactions energy: -340.714 where: short stacking energy: -148.685 Base-Backbone interact. energy: 1.288 local terms energy: -148.178157 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -31.165 flat angles P-C4'-P energy: -23.462 tors. eta vs tors. theta energy: -42.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -417.965176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.965176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.965176 (E_RNA) where: Base-Base interactions energy: -280.643 where: short stacking energy: -121.178 Base-Backbone interact. energy: -0.293 local terms energy: -137.028522 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -18.302 tors. eta vs tors. theta energy: -25.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -348.092040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.092040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.092040 (E_RNA) where: Base-Base interactions energy: -215.434 where: short stacking energy: -117.091 Base-Backbone interact. energy: 2.159 local terms energy: -134.817625 where: bonds (distance) C4'-P energy: -23.596 bonds (distance) P-C4' energy: -31.330 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -34.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -385.614955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.614955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.614955 (E_RNA) where: Base-Base interactions energy: -255.938 where: short stacking energy: -122.584 Base-Backbone interact. energy: -0.244 local terms energy: -129.433014 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -27.616 flat angles P-C4'-P energy: -13.737 tors. eta vs tors. theta energy: -31.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -275.540188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.540188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.540188 (E_RNA) where: Base-Base interactions energy: -156.720 where: short stacking energy: -93.721 Base-Backbone interact. energy: -0.785 local terms energy: -118.034743 where: bonds (distance) C4'-P energy: -27.559 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -20.883 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -22.959 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: 9, replica: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -287.699196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.699196 (E_RNA) where: Base-Base interactions energy: -188.654 where: short stacking energy: -76.356 Base-Backbone interact. energy: -1.139 local terms energy: -97.905633 where: bonds (distance) C4'-P energy: -20.689 bonds (distance) P-C4' energy: -27.515 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -18.480 tors. eta vs tors. theta energy: -6.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -178.874324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.874324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.874324 (E_RNA) where: Base-Base interactions energy: -83.649 where: short stacking energy: -59.189 Base-Backbone interact. energy: -0.192 local terms energy: -95.033164 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -22.251 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -2.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -524.891605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.891605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.891605 (E_RNA) where: Base-Base interactions energy: -352.488 where: short stacking energy: -159.999 Base-Backbone interact. energy: -0.146 local terms energy: -172.257946 where: bonds (distance) C4'-P energy: -36.201 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -35.750 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -48.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -497.497884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.497884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497884 (E_RNA) where: Base-Base interactions energy: -343.318 where: short stacking energy: -153.638 Base-Backbone interact. energy: -0.530 local terms energy: -153.649523 where: bonds (distance) C4'-P energy: -28.433 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -41.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -511.444295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.444295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.444295 (E_RNA) where: Base-Base interactions energy: -362.910 where: short stacking energy: -142.579 Base-Backbone interact. energy: -1.426 local terms energy: -147.108390 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.545 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -474.574106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.574106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.574106 (E_RNA) where: Base-Base interactions energy: -327.357 where: short stacking energy: -134.171 Base-Backbone interact. energy: -0.345 local terms energy: -146.871746 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -27.744 flat angles C4'-P-C4' energy: -32.601 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -413.156821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.156821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.156821 (E_RNA) where: Base-Base interactions energy: -277.503 where: short stacking energy: -121.595 Base-Backbone interact. energy: 1.623 local terms energy: -137.277083 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -28.230 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: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -396.828747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.828747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.828747 (E_RNA) where: Base-Base interactions energy: -269.371 where: short stacking energy: -117.906 Base-Backbone interact. energy: -2.340 local terms energy: -125.117503 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -345.598836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.598836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.598836 (E_RNA) where: Base-Base interactions energy: -230.919 where: short stacking energy: -109.163 Base-Backbone interact. energy: -0.345 local terms energy: -114.334633 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -19.123 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -26.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -309.095870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.095870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.095870 (E_RNA) where: Base-Base interactions energy: -197.784 where: short stacking energy: -98.303 Base-Backbone interact. energy: -1.220 local terms energy: -110.091524 where: bonds (distance) C4'-P energy: -29.184 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -30.317 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -9.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -246.689619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.689619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.689619 (E_RNA) where: Base-Base interactions energy: -147.558 where: short stacking energy: -67.110 Base-Backbone interact. energy: 0.824 local terms energy: -99.955072 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -13.564 tors. eta vs tors. theta energy: -9.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -147.348038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.348038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.348038 (E_RNA) where: Base-Base interactions energy: -61.022 where: short stacking energy: -56.595 Base-Backbone interact. energy: -0.328 local terms energy: -85.997745 where: bonds (distance) C4'-P energy: -16.777 bonds (distance) P-C4' energy: -19.498 flat angles C4'-P-C4' energy: -22.610 flat angles P-C4'-P energy: -20.571 tors. eta vs tors. theta energy: -6.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -518.099245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.099245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.099245 (E_RNA) where: Base-Base interactions energy: -357.516 where: short stacking energy: -162.745 Base-Backbone interact. energy: -0.391 local terms energy: -160.191823 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -31.488 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -44.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -498.700473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.700473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.700473 (E_RNA) where: Base-Base interactions energy: -350.166 where: short stacking energy: -159.909 Base-Backbone interact. energy: -1.614 local terms energy: -146.919833 where: bonds (distance) C4'-P energy: -20.702 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -31.583 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -44.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -516.899089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.899089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.899089 (E_RNA) where: Base-Base interactions energy: -369.550 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.738 local terms energy: -146.611376 where: bonds (distance) C4'-P energy: -29.954 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -39.483 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: 124 Temperature: 1.050000 Total energy: -472.416658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.416658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.416658 (E_RNA) where: Base-Base interactions energy: -321.614 where: short stacking energy: -133.234 Base-Backbone interact. energy: -1.341 local terms energy: -149.461983 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -32.814 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -41.721 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -426.972210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.972210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.972210 (E_RNA) where: Base-Base interactions energy: -296.079 where: short stacking energy: -132.954 Base-Backbone interact. energy: -0.109 local terms energy: -130.783971 where: bonds (distance) C4'-P energy: -22.403 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.162 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: 124 Temperature: 1.150000 Total energy: -389.765381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.765381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.765381 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -117.981 Base-Backbone interact. energy: -2.591 local terms energy: -128.432794 where: bonds (distance) C4'-P energy: -26.590 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -16.478 tors. eta vs tors. theta energy: -29.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -316.471999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.471999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.471999 (E_RNA) where: Base-Base interactions energy: -201.120 where: short stacking energy: -101.441 Base-Backbone interact. energy: -1.272 local terms energy: -114.080161 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -13.132 tors. eta vs tors. theta energy: -20.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -344.117683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.117683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.117683 (E_RNA) where: Base-Base interactions energy: -228.673 where: short stacking energy: -103.934 Base-Backbone interact. energy: -0.174 local terms energy: -115.271153 where: bonds (distance) C4'-P energy: -23.721 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -8.561 tors. eta vs tors. theta energy: -25.817 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: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -249.230658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.230658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.230658 (E_RNA) where: Base-Base interactions energy: -149.264 where: short stacking energy: -69.608 Base-Backbone interact. energy: 0.195 local terms energy: -100.162309 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -11.377 tors. eta vs tors. theta energy: -15.656 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -147.656961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.656961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.656961 (E_RNA) where: Base-Base interactions energy: -65.412 where: short stacking energy: -52.975 Base-Backbone interact. energy: -1.143 local terms energy: -81.102306 where: bonds (distance) C4'-P energy: -21.667 bonds (distance) P-C4' energy: -24.555 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -4.348 tors. eta vs tors. theta energy: -3.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -514.953130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.953130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.953130 (E_RNA) where: Base-Base interactions energy: -351.228 where: short stacking energy: -161.667 Base-Backbone interact. energy: -0.114 local terms energy: -163.611073 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -35.031 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -41.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -525.761223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.761223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.761223 (E_RNA) where: Base-Base interactions energy: -374.213 where: short stacking energy: -153.129 Base-Backbone interact. energy: -1.686 local terms energy: -149.862921 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -23.493 tors. eta vs tors. theta energy: -37.928 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: 3, replica: 8 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -483.673302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.673302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.673302 (E_RNA) where: Base-Base interactions energy: -329.231 where: short stacking energy: -155.427 Base-Backbone interact. energy: -0.819 local terms energy: -153.623231 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -43.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -434.376921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.376921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.376921 (E_RNA) where: Base-Base interactions energy: -302.952 where: short stacking energy: -140.735 Base-Backbone interact. energy: 0.313 local terms energy: -131.737701 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -445.354922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.354922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.354922 (E_RNA) where: Base-Base interactions energy: -287.696 where: short stacking energy: -136.155 Base-Backbone interact. energy: -1.183 local terms energy: -156.475907 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -32.290 flat angles C4'-P-C4' energy: -35.574 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -377.964181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.964181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.964181 (E_RNA) where: Base-Base interactions energy: -249.158 where: short stacking energy: -117.328 Base-Backbone interact. energy: -0.828 local terms energy: -127.979011 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -19.552 tors. eta vs tors. theta energy: -32.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -333.843667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.843667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.843667 (E_RNA) where: Base-Base interactions energy: -222.634 where: short stacking energy: -101.107 Base-Backbone interact. energy: -0.528 local terms energy: -110.681691 where: bonds (distance) C4'-P energy: -24.014 bonds (distance) P-C4' energy: -27.237 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -12.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -353.918560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.918560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.918560 (E_RNA) where: Base-Base interactions energy: -219.634 where: short stacking energy: -113.536 Base-Backbone interact. energy: -0.303 local terms energy: -133.981375 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -28.893 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -24.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -241.843744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.843744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.843744 (E_RNA) where: Base-Base interactions energy: -140.779 where: short stacking energy: -71.314 Base-Backbone interact. energy: -0.587 local terms energy: -100.477761 where: bonds (distance) C4'-P energy: -18.410 bonds (distance) P-C4' energy: -26.864 flat angles C4'-P-C4' energy: -27.154 flat angles P-C4'-P energy: -13.123 tors. eta vs tors. theta energy: -14.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -182.686094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.686094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.686094 (E_RNA) where: Base-Base interactions energy: -74.127 where: short stacking energy: -67.750 Base-Backbone interact. energy: -0.408 local terms energy: -108.151284 where: bonds (distance) C4'-P energy: -20.620 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -22.187 tors. eta vs tors. theta energy: -11.350 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: 126 Temperature: 0.900000 Total energy: -525.307347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.307347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.307347 (E_RNA) where: Base-Base interactions energy: -366.493 where: short stacking energy: -163.621 Base-Backbone interact. energy: -0.136 local terms energy: -158.677859 where: bonds (distance) C4'-P energy: -34.356 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.345 tors. eta vs tors. theta energy: -45.875 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: 6 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -511.701716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.701716 (E_RNA) where: Base-Base interactions energy: -351.344 where: short stacking energy: -146.949 Base-Backbone interact. energy: 0.313 local terms energy: -160.670626 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -491.511219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.511219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.511219 (E_RNA) where: Base-Base interactions energy: -348.153 where: short stacking energy: -148.682 Base-Backbone interact. energy: -0.134 local terms energy: -143.223972 where: bonds (distance) C4'-P energy: -23.339 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -425.096552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.096552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.096552 (E_RNA) where: Base-Base interactions energy: -291.653 where: short stacking energy: -133.155 Base-Backbone interact. energy: -0.717 local terms energy: -132.726220 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -26.877 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -18.501 tors. eta vs tors. theta energy: -30.025 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: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -449.687788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.687788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.687788 (E_RNA) where: Base-Base interactions energy: -322.263 where: short stacking energy: -131.005 Base-Backbone interact. energy: -0.947 local terms energy: -126.477412 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -29.400 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -12.801 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -399.709933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.709933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.709933 (E_RNA) where: Base-Base interactions energy: -263.856 where: short stacking energy: -120.653 Base-Backbone interact. energy: -1.128 local terms energy: -134.725624 where: bonds (distance) C4'-P energy: -21.175 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -23.285 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -342.091821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.091821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.091821 (E_RNA) where: Base-Base interactions energy: -213.448 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.263 local terms energy: -128.380270 where: bonds (distance) C4'-P energy: -18.648 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -29.351 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: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -304.234868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.234868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.234868 (E_RNA) where: Base-Base interactions energy: -203.164 where: short stacking energy: -82.708 Base-Backbone interact. energy: 0.042 local terms energy: -101.112322 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -23.892 flat angles C4'-P-C4' energy: -26.989 flat angles P-C4'-P energy: -10.009 tors. eta vs tors. theta energy: -15.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -278.428259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.428259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.428259 (E_RNA) where: Base-Base interactions energy: -160.048 where: short stacking energy: -87.834 Base-Backbone interact. energy: -0.255 local terms energy: -118.124909 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -19.408 tors. eta vs tors. theta energy: -12.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -138.650781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.650781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.650781 (E_RNA) where: Base-Base interactions energy: -55.189 where: short stacking energy: -51.738 Base-Backbone interact. energy: -0.463 local terms energy: -82.997876 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -18.855 flat angles C4'-P-C4' energy: -24.156 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: 0.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -521.833606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.833606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.833606 (E_RNA) where: Base-Base interactions energy: -366.907 where: short stacking energy: -149.937 Base-Backbone interact. energy: -0.084 local terms energy: -154.842038 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -494.901215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.901215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.901215 (E_RNA) where: Base-Base interactions energy: -355.051 where: short stacking energy: -151.243 Base-Backbone interact. energy: -0.159 local terms energy: -139.690520 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -18.442 flat angles C4'-P-C4' energy: -32.481 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -40.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -506.969879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.969879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.969879 (E_RNA) where: Base-Base interactions energy: -353.546 where: short stacking energy: -150.882 Base-Backbone interact. energy: -1.620 local terms energy: -151.804153 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -31.838 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -37.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -471.254598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.254598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.254598 (E_RNA) where: Base-Base interactions energy: -329.624 where: short stacking energy: -129.454 Base-Backbone interact. energy: -0.164 local terms energy: -141.467055 where: bonds (distance) C4'-P energy: -28.025 bonds (distance) P-C4' energy: -30.847 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -18.845 tors. eta vs tors. theta energy: -28.984 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: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -438.996432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.996432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.996432 (E_RNA) where: Base-Base interactions energy: -307.624 where: short stacking energy: -129.997 Base-Backbone interact. energy: -0.854 local terms energy: -130.518793 where: bonds (distance) C4'-P energy: -23.566 bonds (distance) P-C4' energy: -28.396 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -31.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -368.706179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.706179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.706179 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -112.867 Base-Backbone interact. energy: -0.884 local terms energy: -129.725460 where: bonds (distance) C4'-P energy: -16.342 bonds (distance) P-C4' energy: -32.485 flat angles C4'-P-C4' energy: -29.406 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -29.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -351.027131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.027131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.027131 (E_RNA) where: Base-Base interactions energy: -230.614 where: short stacking energy: -110.806 Base-Backbone interact. energy: -0.384 local terms energy: -120.029078 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -27.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -261.814918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.814918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.814918 (E_RNA) where: Base-Base interactions energy: -153.591 where: short stacking energy: -76.837 Base-Backbone interact. energy: -1.225 local terms energy: -106.999094 where: bonds (distance) C4'-P energy: -27.939 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -13.628 tors. eta vs tors. theta energy: -12.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -303.873363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.873363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.873363 (E_RNA) where: Base-Base interactions energy: -199.304 where: short stacking energy: -91.795 Base-Backbone interact. energy: 1.679 local terms energy: -106.248292 where: bonds (distance) C4'-P energy: -17.049 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -9.596 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: 10, replica: 1 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -142.246948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.246948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.246948 (E_RNA) where: Base-Base interactions energy: -61.607 where: short stacking energy: -43.412 Base-Backbone interact. energy: 0.216 local terms energy: -80.855727 where: bonds (distance) C4'-P energy: -26.096 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -14.903 flat angles P-C4'-P energy: -18.238 tors. eta vs tors. theta energy: 4.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -514.701435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701435 (E_RNA) where: Base-Base interactions energy: -354.344 where: short stacking energy: -161.013 Base-Backbone interact. energy: -0.069 local terms energy: -160.288426 where: bonds (distance) C4'-P energy: -31.234 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -35.287 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: -39.686 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: 8 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -507.795500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.795500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.795500 (E_RNA) where: Base-Base interactions energy: -363.961 where: short stacking energy: -143.624 Base-Backbone interact. energy: 0.159 local terms energy: -143.994129 where: bonds (distance) C4'-P energy: -26.568 bonds (distance) P-C4' energy: -29.724 flat angles C4'-P-C4' energy: -33.018 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -507.435885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.435885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.435885 (E_RNA) where: Base-Base interactions energy: -362.250 where: short stacking energy: -143.075 Base-Backbone interact. energy: -0.656 local terms energy: -144.529727 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -33.994 flat angles P-C4'-P energy: -16.239 tors. eta vs tors. theta energy: -39.062 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: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -483.403964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.403964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.403964 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -148.422 Base-Backbone interact. energy: -0.542 local terms energy: -150.679090 where: bonds (distance) C4'-P energy: -29.226 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -39.865 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: 5, replica: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -436.259676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.259676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.259676 (E_RNA) where: Base-Base interactions energy: -308.343 where: short stacking energy: -132.583 Base-Backbone interact. energy: -0.754 local terms energy: -127.162446 where: bonds (distance) C4'-P energy: -27.215 bonds (distance) P-C4' energy: -22.002 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -26.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -402.554955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.554955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.554955 (E_RNA) where: Base-Base interactions energy: -277.752 where: short stacking energy: -135.555 Base-Backbone interact. energy: -0.132 local terms energy: -124.670200 where: bonds (distance) C4'-P energy: -19.125 bonds (distance) P-C4' energy: -25.158 flat angles C4'-P-C4' energy: -22.403 flat angles P-C4'-P energy: -23.112 tors. eta vs tors. theta energy: -34.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -278.845322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.845322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.845322 (E_RNA) where: Base-Base interactions energy: -170.324 where: short stacking energy: -95.923 Base-Backbone interact. energy: -0.427 local terms energy: -108.094689 where: bonds (distance) C4'-P energy: -24.737 bonds (distance) P-C4' energy: -28.096 flat angles C4'-P-C4' energy: -19.518 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -19.813 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: 8, replica: 5 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -330.033743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.033743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.033743 (E_RNA) where: Base-Base interactions energy: -226.779 where: short stacking energy: -95.727 Base-Backbone interact. energy: -0.022 local terms energy: -103.232815 where: bonds (distance) C4'-P energy: -21.437 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -14.032 tors. eta vs tors. theta energy: -26.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -301.687904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.687904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.687904 (E_RNA) where: Base-Base interactions energy: -194.434 where: short stacking energy: -89.668 Base-Backbone interact. energy: 0.095 local terms energy: -107.349088 where: bonds (distance) C4'-P energy: -21.942 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -22.855 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -17.481 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: 1 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -143.914502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.914502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.914502 (E_RNA) where: Base-Base interactions energy: -60.906 where: short stacking energy: -59.116 Base-Backbone interact. energy: -0.317 local terms energy: -82.691690 where: bonds (distance) C4'-P energy: -22.055 bonds (distance) P-C4' energy: -24.239 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -16.852 tors. eta vs tors. theta energy: -1.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -517.390091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.390091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.390091 (E_RNA) where: Base-Base interactions energy: -355.459 where: short stacking energy: -158.705 Base-Backbone interact. energy: -0.571 local terms energy: -161.359527 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -32.689 flat angles C4'-P-C4' energy: -33.296 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -45.507 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: 6 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -514.543510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.543510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.543510 (E_RNA) where: Base-Base interactions energy: -367.013 where: short stacking energy: -138.576 Base-Backbone interact. energy: -0.409 local terms energy: -147.121505 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -33.087 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -35.603 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: 8 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -490.260886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.260886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.260886 (E_RNA) where: Base-Base interactions energy: -351.470 where: short stacking energy: -138.498 Base-Backbone interact. energy: 0.475 local terms energy: -139.266147 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -20.535 tors. eta vs tors. theta energy: -32.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -480.235249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.235249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.235249 (E_RNA) where: Base-Base interactions energy: -336.872 where: short stacking energy: -131.458 Base-Backbone interact. energy: -0.551 local terms energy: -142.812939 where: bonds (distance) C4'-P energy: -29.185 bonds (distance) P-C4' energy: -31.925 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -13.413 tors. eta vs tors. theta energy: -38.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -409.388605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.388605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.388605 (E_RNA) where: Base-Base interactions energy: -295.511 where: short stacking energy: -122.476 Base-Backbone interact. energy: -0.617 local terms energy: -113.260116 where: bonds (distance) C4'-P energy: -16.867 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -14.126 tors. eta vs tors. theta energy: -23.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -390.372847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.372847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.372847 (E_RNA) where: Base-Base interactions energy: -255.480 where: short stacking energy: -120.799 Base-Backbone interact. energy: -0.745 local terms energy: -134.147874 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -21.717 tors. eta vs tors. theta energy: -33.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -280.642390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.642390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.642390 (E_RNA) where: Base-Base interactions energy: -167.765 where: short stacking energy: -88.944 Base-Backbone interact. energy: 3.410 local terms energy: -116.288287 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -21.712 flat angles P-C4'-P energy: -13.736 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: 8, replica: 2 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -314.658422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.658422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.658422 (E_RNA) where: Base-Base interactions energy: -197.128 where: short stacking energy: -87.741 Base-Backbone interact. energy: -1.500 local terms energy: -116.030422 where: bonds (distance) C4'-P energy: -23.189 bonds (distance) P-C4' energy: -31.232 flat angles C4'-P-C4' energy: -28.063 flat angles P-C4'-P energy: -13.138 tors. eta vs tors. theta energy: -20.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -306.917329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.917329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.917329 (E_RNA) where: Base-Base interactions energy: -187.678 where: short stacking energy: -90.560 Base-Backbone interact. energy: -0.443 local terms energy: -118.796595 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -28.631 flat angles C4'-P-C4' energy: -23.074 flat angles P-C4'-P energy: -20.651 tors. eta vs tors. theta energy: -19.249 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: 10, replica: 1 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -145.980947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.980947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.980947 (E_RNA) where: Base-Base interactions energy: -55.567 where: short stacking energy: -57.067 Base-Backbone interact. energy: 0.555 local terms energy: -90.968779 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -20.749 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -5.850 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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -531.050324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.050324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.050324 (E_RNA) where: Base-Base interactions energy: -379.554 where: short stacking energy: -158.579 Base-Backbone interact. energy: -0.964 local terms energy: -150.532021 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.170 flat angles P-C4'-P energy: -20.105 tors. eta vs tors. theta energy: -40.670 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: 3 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -501.758474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.758474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.758474 (E_RNA) where: Base-Base interactions energy: -356.227 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.730 local terms energy: -144.801816 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -488.552018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.552018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.552018 (E_RNA) where: Base-Base interactions energy: -348.238 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.506 local terms energy: -139.807739 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -25.285 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -18.508 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: 4, replica: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -478.011387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.011387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.011387 (E_RNA) where: Base-Base interactions energy: -326.127 where: short stacking energy: -138.250 Base-Backbone interact. energy: -1.431 local terms energy: -150.454087 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -42.133 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: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -417.676808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.676808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.676808 (E_RNA) where: Base-Base interactions energy: -269.695 where: short stacking energy: -139.848 Base-Backbone interact. energy: 0.102 local terms energy: -148.084190 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -39.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -374.727972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.727972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.727972 (E_RNA) where: Base-Base interactions energy: -258.742 where: short stacking energy: -114.395 Base-Backbone interact. energy: 1.404 local terms energy: -117.390289 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -24.035 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -18.390 tors. eta vs tors. theta energy: -25.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -325.353330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.353330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.353330 (E_RNA) where: Base-Base interactions energy: -212.818 where: short stacking energy: -101.213 Base-Backbone interact. energy: -0.670 local terms energy: -111.865487 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -17.218 tors. eta vs tors. theta energy: -17.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -264.833913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.833913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.833913 (E_RNA) where: Base-Base interactions energy: -158.095 where: short stacking energy: -77.763 Base-Backbone interact. energy: 0.648 local terms energy: -107.387432 where: bonds (distance) C4'-P energy: -27.123 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: -17.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -298.772345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.772345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.772345 (E_RNA) where: Base-Base interactions energy: -169.953 where: short stacking energy: -91.436 Base-Backbone interact. energy: -0.066 local terms energy: -128.752887 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.932 flat angles C4'-P-C4' energy: -29.970 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -23.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -145.187463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.187463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.187463 (E_RNA) where: Base-Base interactions energy: -52.512 where: short stacking energy: -44.579 Base-Backbone interact. energy: -0.136 local terms energy: -92.540214 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -27.725 flat angles P-C4'-P energy: -10.087 tors. eta vs tors. theta energy: -0.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -522.469705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.469705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.469705 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -144.342 Base-Backbone interact. energy: -1.564 local terms energy: -151.956928 where: bonds (distance) C4'-P energy: -32.848 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -28.273 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -500.698292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.698292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.698292 (E_RNA) where: Base-Base interactions energy: -345.970 where: short stacking energy: -146.592 Base-Backbone interact. energy: -0.505 local terms energy: -154.222760 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.542 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -39.408 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: 3 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -491.311230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.311230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.311230 (E_RNA) where: Base-Base interactions energy: -343.528 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.295 local terms energy: -147.488145 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -27.270 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -18.118 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: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -477.894785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.894785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.894785 (E_RNA) where: Base-Base interactions energy: -329.116 where: short stacking energy: -146.458 Base-Backbone interact. energy: -1.151 local terms energy: -147.628717 where: bonds (distance) C4'-P energy: -24.829 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -40.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -407.679394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.679394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.679394 (E_RNA) where: Base-Base interactions energy: -274.473 where: short stacking energy: -132.296 Base-Backbone interact. energy: -0.067 local terms energy: -133.139302 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.096 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -34.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -363.088182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.088182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.088182 (E_RNA) where: Base-Base interactions energy: -254.988 where: short stacking energy: -112.873 Base-Backbone interact. energy: -0.313 local terms energy: -107.787111 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -26.174 flat angles C4'-P-C4' energy: -21.956 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -25.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -313.653053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.653053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.653053 (E_RNA) where: Base-Base interactions energy: -197.799 where: short stacking energy: -91.883 Base-Backbone interact. energy: -0.794 local terms energy: -115.060100 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -24.853 flat angles P-C4'-P energy: -16.627 tors. eta vs tors. theta energy: -12.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -329.499617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.499617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.499617 (E_RNA) where: Base-Base interactions energy: -206.624 where: short stacking energy: -116.986 Base-Backbone interact. energy: -0.030 local terms energy: -122.845227 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -22.761 flat angles P-C4'-P energy: -21.828 tors. eta vs tors. theta energy: -23.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -257.510698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.510698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.510698 (E_RNA) where: Base-Base interactions energy: -149.299 where: short stacking energy: -87.256 Base-Backbone interact. energy: 0.024 local terms energy: -108.235435 where: bonds (distance) C4'-P energy: -24.276 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -17.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -140.656921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.656921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.656921 (E_RNA) where: Base-Base interactions energy: -52.695 where: short stacking energy: -40.662 Base-Backbone interact. energy: -0.390 local terms energy: -87.571907 where: bonds (distance) C4'-P energy: -19.652 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -24.895 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: 1.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -534.733123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.733123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.733123 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -151.048 Base-Backbone interact. energy: -1.868 local terms energy: -150.587449 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -21.448 tors. eta vs tors. theta energy: -36.192 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: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -495.062421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.062421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.062421 (E_RNA) where: Base-Base interactions energy: -343.052 where: short stacking energy: -153.281 Base-Backbone interact. energy: -0.128 local terms energy: -151.882597 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -31.894 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.966 tors. eta vs tors. theta energy: -42.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -504.349070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.349070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.349070 (E_RNA) where: Base-Base interactions energy: -341.427 where: short stacking energy: -155.529 Base-Backbone interact. energy: -0.353 local terms energy: -162.569588 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -32.861 flat angles C4'-P-C4' energy: -30.733 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -473.704818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.704818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.704818 (E_RNA) where: Base-Base interactions energy: -315.902 where: short stacking energy: -145.120 Base-Backbone interact. energy: -0.444 local terms energy: -157.359298 where: bonds (distance) C4'-P energy: -29.777 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -33.613 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -39.155 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -401.647258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.647258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.647258 (E_RNA) where: Base-Base interactions energy: -278.458 where: short stacking energy: -116.254 Base-Backbone interact. energy: 0.657 local terms energy: -123.845634 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -26.079 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -20.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -394.660212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.660212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.660212 (E_RNA) where: Base-Base interactions energy: -270.995 where: short stacking energy: -119.260 Base-Backbone interact. energy: -0.092 local terms energy: -123.573636 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -25.904 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -18.409 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -368.560555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.560555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.560555 (E_RNA) where: Base-Base interactions energy: -236.807 where: short stacking energy: -104.271 Base-Backbone interact. energy: -0.343 local terms energy: -131.410604 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -29.648 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -19.940 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -291.952684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.952684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.952684 (E_RNA) where: Base-Base interactions energy: -199.261 where: short stacking energy: -92.881 Base-Backbone interact. energy: -0.385 local terms energy: -92.306464 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -18.982 flat angles P-C4'-P energy: -9.038 tors. eta vs tors. theta energy: -15.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -258.036462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.036462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.036462 (E_RNA) where: Base-Base interactions energy: -147.026 where: short stacking energy: -77.026 Base-Backbone interact. energy: 1.693 local terms energy: -112.703882 where: bonds (distance) C4'-P energy: -27.532 bonds (distance) P-C4' energy: -27.419 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -16.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -147.277283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.277283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.277283 (E_RNA) where: Base-Base interactions energy: -58.611 where: short stacking energy: -51.388 Base-Backbone interact. energy: -0.217 local terms energy: -88.449158 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -21.614 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: 3.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -525.820011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.820011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.820011 (E_RNA) where: Base-Base interactions energy: -378.059 where: short stacking energy: -158.381 Base-Backbone interact. energy: -0.259 local terms energy: -147.501835 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -18.257 tors. eta vs tors. theta energy: -44.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -495.605095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.605095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.605095 (E_RNA) where: Base-Base interactions energy: -344.924 where: short stacking energy: -151.932 Base-Backbone interact. energy: 0.735 local terms energy: -151.416762 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -41.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -496.412715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.412715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.412715 (E_RNA) where: Base-Base interactions energy: -344.443 where: short stacking energy: -157.175 Base-Backbone interact. energy: -1.199 local terms energy: -150.771471 where: bonds (distance) C4'-P energy: -29.702 bonds (distance) P-C4' energy: -25.550 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -38.722 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: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -466.378908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.378908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.378908 (E_RNA) where: Base-Base interactions energy: -319.840 where: short stacking energy: -134.688 Base-Backbone interact. energy: -1.013 local terms energy: -145.525462 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -40.973 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: 133 Temperature: 1.100000 Total energy: -419.631966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.631966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.631966 (E_RNA) where: Base-Base interactions energy: -289.685 where: short stacking energy: -125.070 Base-Backbone interact. energy: -2.649 local terms energy: -127.298341 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -23.759 flat angles C4'-P-C4' energy: -32.995 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -25.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -371.168745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.168745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.168745 (E_RNA) where: Base-Base interactions energy: -246.872 where: short stacking energy: -119.151 Base-Backbone interact. energy: -0.518 local terms energy: -123.778833 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -26.953 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -367.605011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.605011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.605011 (E_RNA) where: Base-Base interactions energy: -237.540 where: short stacking energy: -105.483 Base-Backbone interact. energy: -1.809 local terms energy: -128.255502 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -25.935 flat angles P-C4'-P energy: -11.002 tors. eta vs tors. theta energy: -28.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -267.785247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.785247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.785247 (E_RNA) where: Base-Base interactions energy: -164.500 where: short stacking energy: -99.833 Base-Backbone interact. energy: 1.594 local terms energy: -104.878620 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -26.167 flat angles P-C4'-P energy: -21.827 tors. eta vs tors. theta energy: -16.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -296.561479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.561479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.561479 (E_RNA) where: Base-Base interactions energy: -188.279 where: short stacking energy: -94.033 Base-Backbone interact. energy: -1.689 local terms energy: -106.593302 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -12.078 tors. eta vs tors. theta energy: -15.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -186.958148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.958148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.958148 (E_RNA) where: Base-Base interactions energy: -90.232 where: short stacking energy: -51.538 Base-Backbone interact. energy: 1.176 local terms energy: -97.902062 where: bonds (distance) C4'-P energy: -30.073 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -22.938 flat angles P-C4'-P energy: -13.343 tors. eta vs tors. theta energy: -1.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -508.063516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.063516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.063516 (E_RNA) where: Base-Base interactions energy: -361.309 where: short stacking energy: -161.465 Base-Backbone interact. energy: -1.025 local terms energy: -145.729203 where: bonds (distance) C4'-P energy: -31.472 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -29.691 flat angles P-C4'-P energy: -18.849 tors. eta vs tors. theta energy: -40.186 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: 6 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -519.714275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.714275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.714275 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -151.018 Base-Backbone interact. energy: -1.641 local terms energy: -151.642670 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.283 flat angles P-C4'-P energy: -22.357 tors. eta vs tors. theta energy: -39.626 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -464.900791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.900791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.900791 (E_RNA) where: Base-Base interactions energy: -318.095 where: short stacking energy: -150.457 Base-Backbone interact. energy: -1.373 local terms energy: -145.432554 where: bonds (distance) C4'-P energy: -24.063 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -29.562 flat angles P-C4'-P energy: -22.525 tors. eta vs tors. theta energy: -39.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -492.562770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.562770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.562770 (E_RNA) where: Base-Base interactions energy: -329.667 where: short stacking energy: -141.414 Base-Backbone interact. energy: -0.833 local terms energy: -162.062633 where: bonds (distance) C4'-P energy: -32.997 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -41.546 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: 5 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -373.617060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.617060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.617060 (E_RNA) where: Base-Base interactions energy: -244.176 where: short stacking energy: -109.890 Base-Backbone interact. energy: 0.403 local terms energy: -129.844012 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -16.759 tors. eta vs tors. theta energy: -27.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -402.143534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.143534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.143534 (E_RNA) where: Base-Base interactions energy: -268.277 where: short stacking energy: -121.888 Base-Backbone interact. energy: 0.021 local terms energy: -133.887292 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -25.899 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -29.821 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: 7 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -288.288271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.288271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.288271 (E_RNA) where: Base-Base interactions energy: -165.237 where: short stacking energy: -89.598 Base-Backbone interact. energy: -1.100 local terms energy: -121.950888 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -15.635 tors. eta vs tors. theta energy: -14.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -373.308813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.308813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.308813 (E_RNA) where: Base-Base interactions energy: -252.330 where: short stacking energy: -126.689 Base-Backbone interact. energy: 1.033 local terms energy: -122.011251 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -11.372 tors. eta vs tors. theta energy: -28.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -266.837932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.837932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.837932 (E_RNA) where: Base-Base interactions energy: -165.053 where: short stacking energy: -83.089 Base-Backbone interact. energy: -0.236 local terms energy: -101.548846 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -21.877 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -17.338 tors. eta vs tors. theta energy: -20.035 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: 134 Temperature: 1.350000 Total energy: -183.840739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.840739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.840739 (E_RNA) where: Base-Base interactions energy: -92.479 where: short stacking energy: -53.002 Base-Backbone interact. energy: -0.598 local terms energy: -90.763437 where: bonds (distance) C4'-P energy: -20.875 bonds (distance) P-C4' energy: -29.947 flat angles C4'-P-C4' energy: -21.303 flat angles P-C4'-P energy: -18.550 tors. eta vs tors. theta energy: -0.088 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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -506.256910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.256910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.256910 (E_RNA) where: Base-Base interactions energy: -345.478 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.141 local terms energy: -160.637820 where: bonds (distance) C4'-P energy: -33.393 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -25.067 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: 2, replica: 6 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -522.698030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.698030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.698030 (E_RNA) where: Base-Base interactions energy: -370.514 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.573 local terms energy: -151.610910 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -17.602 tors. eta vs tors. theta energy: -38.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -488.145203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.145203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.145203 (E_RNA) where: Base-Base interactions energy: -328.052 where: short stacking energy: -139.277 Base-Backbone interact. energy: -0.939 local terms energy: -159.153796 where: bonds (distance) C4'-P energy: -33.171 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -42.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -484.419903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.419903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.419903 (E_RNA) where: Base-Base interactions energy: -334.136 where: short stacking energy: -147.040 Base-Backbone interact. energy: -0.082 local terms energy: -150.201775 where: bonds (distance) C4'-P energy: -27.337 bonds (distance) P-C4' energy: -23.064 flat angles C4'-P-C4' energy: -33.391 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -43.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -406.982362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.982362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.982362 (E_RNA) where: Base-Base interactions energy: -275.889 where: short stacking energy: -115.547 Base-Backbone interact. energy: -0.729 local terms energy: -130.364462 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -22.334 flat angles P-C4'-P energy: -23.113 tors. eta vs tors. theta energy: -26.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -386.713336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.713336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.713336 (E_RNA) where: Base-Base interactions energy: -257.126 where: short stacking energy: -120.811 Base-Backbone interact. energy: -0.294 local terms energy: -129.293351 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -23.221 flat angles C4'-P-C4' energy: -31.364 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -29.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -296.169945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.169945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.169945 (E_RNA) where: Base-Base interactions energy: -191.447 where: short stacking energy: -93.514 Base-Backbone interact. energy: -0.742 local terms energy: -103.980917 where: bonds (distance) C4'-P energy: -19.830 bonds (distance) P-C4' energy: -17.654 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -18.530 tors. eta vs tors. theta energy: -16.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -355.238907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.238907 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -114.706 Base-Backbone interact. energy: 2.556 local terms energy: -122.310053 where: bonds (distance) C4'-P energy: -28.532 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -11.605 tors. eta vs tors. theta energy: -27.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -282.916009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.916009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.916009 (E_RNA) where: Base-Base interactions energy: -175.807 where: short stacking energy: -78.444 Base-Backbone interact. energy: -0.469 local terms energy: -106.640524 where: bonds (distance) C4'-P energy: -22.767 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -25.956 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -11.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -142.749992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.749992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.749992 (E_RNA) where: Base-Base interactions energy: -68.405 where: short stacking energy: -61.434 Base-Backbone interact. energy: 5.072 local terms energy: -79.416940 where: bonds (distance) C4'-P energy: -19.508 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -17.888 flat angles P-C4'-P energy: -12.167 tors. eta vs tors. theta energy: -4.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -517.012622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012622 (E_RNA) where: Base-Base interactions energy: -360.419 where: short stacking energy: -164.533 Base-Backbone interact. energy: -0.256 local terms energy: -156.338229 where: bonds (distance) C4'-P energy: -30.583 bonds (distance) P-C4' energy: -29.850 flat angles C4'-P-C4' energy: -29.720 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -44.294 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -519.666354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.666354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.666354 (E_RNA) where: Base-Base interactions energy: -375.055 where: short stacking energy: -140.970 Base-Backbone interact. energy: -0.554 local terms energy: -144.057764 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -13.811 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -493.400230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.400230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400230 (E_RNA) where: Base-Base interactions energy: -352.556 where: short stacking energy: -145.049 Base-Backbone interact. energy: -0.395 local terms energy: -140.449572 where: bonds (distance) C4'-P energy: -20.034 bonds (distance) P-C4' energy: -29.839 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -18.000 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: 4, replica: 4 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -476.209282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.209282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.209282 (E_RNA) where: Base-Base interactions energy: -322.783 where: short stacking energy: -147.436 Base-Backbone interact. energy: -0.736 local terms energy: -152.690419 where: bonds (distance) C4'-P energy: -24.127 bonds (distance) P-C4' energy: -30.685 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -45.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -409.861829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.861829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.861829 (E_RNA) where: Base-Base interactions energy: -271.959 where: short stacking energy: -118.301 Base-Backbone interact. energy: -0.735 local terms energy: -137.167373 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -29.723 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -27.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -391.186390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.186390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.186390 (E_RNA) where: Base-Base interactions energy: -274.672 where: short stacking energy: -124.805 Base-Backbone interact. energy: -0.425 local terms energy: -116.089751 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -20.890 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.773 tors. eta vs tors. theta energy: -24.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -362.020012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.020012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.020012 (E_RNA) where: Base-Base interactions energy: -237.381 where: short stacking energy: -114.482 Base-Backbone interact. energy: 1.430 local terms energy: -126.069106 where: bonds (distance) C4'-P energy: -27.243 bonds (distance) P-C4' energy: -31.637 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -28.247 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: 7 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -285.415514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.415514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.415514 (E_RNA) where: Base-Base interactions energy: -180.482 where: short stacking energy: -97.984 Base-Backbone interact. energy: -0.520 local terms energy: -104.413371 where: bonds (distance) C4'-P energy: -26.521 bonds (distance) P-C4' energy: -20.324 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -16.604 tors. eta vs tors. theta energy: -14.065 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: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -280.813787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.813787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.813787 (E_RNA) where: Base-Base interactions energy: -176.865 where: short stacking energy: -78.047 Base-Backbone interact. energy: 1.906 local terms energy: -105.854701 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -27.304 flat angles C4'-P-C4' energy: -25.655 flat angles P-C4'-P energy: -16.234 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: 1 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -137.522025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.522025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.522025 (E_RNA) where: Base-Base interactions energy: -46.452 where: short stacking energy: -36.958 Base-Backbone interact. energy: -0.959 local terms energy: -90.110556 where: bonds (distance) C4'-P energy: -21.736 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -20.399 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -4.698 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -512.970219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.970219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.970219 (E_RNA) where: Base-Base interactions energy: -354.517 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.527 local terms energy: -157.926069 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -532.234923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.234923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.234923 (E_RNA) where: Base-Base interactions energy: -375.866 where: short stacking energy: -151.210 Base-Backbone interact. energy: -0.665 local terms energy: -155.703913 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -42.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -491.261207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.261207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.261207 (E_RNA) where: Base-Base interactions energy: -341.457 where: short stacking energy: -158.919 Base-Backbone interact. energy: -0.666 local terms energy: -149.137500 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -34.399 flat angles P-C4'-P energy: -16.208 tors. eta vs tors. theta energy: -44.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -442.789391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.789391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.789391 (E_RNA) where: Base-Base interactions energy: -296.481 where: short stacking energy: -137.948 Base-Backbone interact. energy: 0.981 local terms energy: -147.289351 where: bonds (distance) C4'-P energy: -30.579 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -29.456 flat angles P-C4'-P energy: -21.961 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -407.587976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.587976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.587976 (E_RNA) where: Base-Base interactions energy: -263.418 where: short stacking energy: -117.953 Base-Backbone interact. energy: -1.088 local terms energy: -143.081458 where: bonds (distance) C4'-P energy: -28.476 bonds (distance) P-C4' energy: -35.399 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -28.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -397.246667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.246667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.246667 (E_RNA) where: Base-Base interactions energy: -264.083 where: short stacking energy: -119.243 Base-Backbone interact. energy: -0.345 local terms energy: -132.818463 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -24.402 flat angles C4'-P-C4' energy: -28.717 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -31.411 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: 137 Temperature: 1.200000 Total energy: -381.608375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.608375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.608375 (E_RNA) where: Base-Base interactions energy: -259.838 where: short stacking energy: -110.174 Base-Backbone interact. energy: -0.759 local terms energy: -121.010716 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -30.870 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -285.825483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.825483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.825483 (E_RNA) where: Base-Base interactions energy: -175.237 where: short stacking energy: -79.563 Base-Backbone interact. energy: -0.167 local terms energy: -110.421443 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -11.256 tors. eta vs tors. theta energy: -13.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -258.832864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.832864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.832864 (E_RNA) where: Base-Base interactions energy: -156.713 where: short stacking energy: -77.100 Base-Backbone interact. energy: -0.879 local terms energy: -101.241380 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -21.468 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -7.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -149.850000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.850000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.850000 (E_RNA) where: Base-Base interactions energy: -56.795 where: short stacking energy: -51.523 Base-Backbone interact. energy: 1.925 local terms energy: -94.980181 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -22.641 flat angles P-C4'-P energy: -5.835 tors. eta vs tors. theta energy: -5.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -529.281159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.281159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.281159 (E_RNA) where: Base-Base interactions energy: -378.213 where: short stacking energy: -153.039 Base-Backbone interact. energy: -1.040 local terms energy: -150.028323 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -28.510 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -42.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -489.182461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.182461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.182461 (E_RNA) where: Base-Base interactions energy: -346.735 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.203 local terms energy: -142.244774 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: -34.986 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: 3 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -510.521666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.521666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521666 (E_RNA) where: Base-Base interactions energy: -338.773 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.229 local terms energy: -171.519285 where: bonds (distance) C4'-P energy: -34.198 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -44.546 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: 4 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -470.767770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.767770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.767770 (E_RNA) where: Base-Base interactions energy: -325.725 where: short stacking energy: -149.784 Base-Backbone interact. energy: 2.288 local terms energy: -147.330434 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -31.848 flat angles P-C4'-P energy: -21.001 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: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -411.414336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.414336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.414336 (E_RNA) where: Base-Base interactions energy: -271.842 where: short stacking energy: -120.116 Base-Backbone interact. energy: -0.236 local terms energy: -139.335735 where: bonds (distance) C4'-P energy: -35.033 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -16.119 tors. eta vs tors. theta energy: -34.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -405.220088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.220088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.220088 (E_RNA) where: Base-Base interactions energy: -270.850 where: short stacking energy: -134.380 Base-Backbone interact. energy: -0.178 local terms energy: -134.192036 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -28.554 flat angles P-C4'-P energy: -15.823 tors. eta vs tors. theta energy: -36.570 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: 9 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -384.201039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.201039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.201039 (E_RNA) where: Base-Base interactions energy: -255.317 where: short stacking energy: -115.970 Base-Backbone interact. energy: 0.065 local terms energy: -128.948656 where: bonds (distance) C4'-P energy: -26.843 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -26.610 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -294.050588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.050588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.050588 (E_RNA) where: Base-Base interactions energy: -190.388 where: short stacking energy: -90.987 Base-Backbone interact. energy: 0.298 local terms energy: -103.960584 where: bonds (distance) C4'-P energy: -17.590 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -11.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -282.176699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.176699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.176699 (E_RNA) where: Base-Base interactions energy: -169.582 where: short stacking energy: -96.932 Base-Backbone interact. energy: -0.320 local terms energy: -112.274353 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -22.119 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -21.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -152.627167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.627167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.627167 (E_RNA) where: Base-Base interactions energy: -60.706 where: short stacking energy: -38.950 Base-Backbone interact. energy: 5.408 local terms energy: -97.329085 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -33.591 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: 3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -537.519953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.519953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.519953 (E_RNA) where: Base-Base interactions energy: -379.397 where: short stacking energy: -146.954 Base-Backbone interact. energy: -1.705 local terms energy: -156.417787 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -39.362 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: 139 Temperature: 0.950000 Total energy: -496.010843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.010843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.010843 (E_RNA) where: Base-Base interactions energy: -343.262 where: short stacking energy: -154.026 Base-Backbone interact. energy: -0.684 local terms energy: -152.064365 where: bonds (distance) C4'-P energy: -29.698 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -20.239 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -486.035516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.035516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.035516 (E_RNA) where: Base-Base interactions energy: -329.775 where: short stacking energy: -141.727 Base-Backbone interact. energy: -0.213 local terms energy: -156.047587 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -27.358 tors. eta vs tors. theta energy: -40.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -423.744047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.744047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.744047 (E_RNA) where: Base-Base interactions energy: -276.460 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.818 local terms energy: -146.466196 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -30.486 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -34.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -445.683964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.683964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.683964 (E_RNA) where: Base-Base interactions energy: -307.647 where: short stacking energy: -133.077 Base-Backbone interact. energy: -0.417 local terms energy: -137.620663 where: bonds (distance) C4'-P energy: -16.353 bonds (distance) P-C4' energy: -29.929 flat angles C4'-P-C4' energy: -34.057 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -372.753792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.753792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.753792 (E_RNA) where: Base-Base interactions energy: -256.091 where: short stacking energy: -124.243 Base-Backbone interact. energy: -0.270 local terms energy: -116.392748 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -11.283 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: 7, replica: 9 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -354.532109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.532109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.532109 (E_RNA) where: Base-Base interactions energy: -236.847 where: short stacking energy: -110.142 Base-Backbone interact. energy: -0.369 local terms energy: -117.316266 where: bonds (distance) C4'-P energy: -17.088 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -19.824 tors. eta vs tors. theta energy: -26.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -281.897937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.897937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.897937 (E_RNA) where: Base-Base interactions energy: -182.360 where: short stacking energy: -90.485 Base-Backbone interact. energy: -0.583 local terms energy: -98.953997 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -23.924 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -9.828 tors. eta vs tors. theta energy: -13.239 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: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -277.454187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.454187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.454187 (E_RNA) where: Base-Base interactions energy: -181.796 where: short stacking energy: -85.354 Base-Backbone interact. energy: -0.179 local terms energy: -95.479205 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -19.428 flat angles P-C4'-P energy: -10.781 tors. eta vs tors. theta energy: -11.712 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: 10, replica: 1 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -210.935914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.935914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.935914 (E_RNA) where: Base-Base interactions energy: -119.784 where: short stacking energy: -52.083 Base-Backbone interact. energy: -0.573 local terms energy: -90.579097 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -21.913 flat angles C4'-P-C4' energy: -18.539 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -5.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -529.286897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.286897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.286897 (E_RNA) where: Base-Base interactions energy: -374.786 where: short stacking energy: -145.158 Base-Backbone interact. energy: -0.363 local terms energy: -154.137922 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -41.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -492.421542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.421542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.421542 (E_RNA) where: Base-Base interactions energy: -341.269 where: short stacking energy: -144.993 Base-Backbone interact. energy: -0.595 local terms energy: -150.557446 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -34.287 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -35.709 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: 140 Temperature: 1.000000 Total energy: -496.062186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.062186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.062186 (E_RNA) where: Base-Base interactions energy: -345.343 where: short stacking energy: -149.469 Base-Backbone interact. energy: -0.827 local terms energy: -149.892919 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -33.972 flat angles C4'-P-C4' energy: -28.382 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -425.751585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.751585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.751585 (E_RNA) where: Base-Base interactions energy: -290.962 where: short stacking energy: -121.886 Base-Backbone interact. energy: -0.504 local terms energy: -134.285966 where: bonds (distance) C4'-P energy: -22.588 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -29.594 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: 5, replica: 4 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -445.818110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.818110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.818110 (E_RNA) where: Base-Base interactions energy: -312.927 where: short stacking energy: -137.998 Base-Backbone interact. energy: -0.204 local terms energy: -132.687099 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -28.300 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -34.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -378.037967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.037967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.037967 (E_RNA) where: Base-Base interactions energy: -255.582 where: short stacking energy: -120.621 Base-Backbone interact. energy: -0.287 local terms energy: -122.168780 where: bonds (distance) C4'-P energy: -16.913 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -26.582 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -25.111 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: 140 Temperature: 1.200000 Total energy: -343.118480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.118480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.118480 (E_RNA) where: Base-Base interactions energy: -230.309 where: short stacking energy: -111.861 Base-Backbone interact. energy: -0.826 local terms energy: -111.983340 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -13.630 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: 8, replica: 7 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -252.654184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.654184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.654184 (E_RNA) where: Base-Base interactions energy: -145.570 where: short stacking energy: -69.116 Base-Backbone interact. energy: 1.798 local terms energy: -108.882377 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -15.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -248.216505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.216505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.216505 (E_RNA) where: Base-Base interactions energy: -142.927 where: short stacking energy: -70.607 Base-Backbone interact. energy: -0.359 local terms energy: -104.930792 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -19.902 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -13.576 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -257.630815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.630815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.630815 (E_RNA) where: Base-Base interactions energy: -162.700 where: short stacking energy: -75.190 Base-Backbone interact. energy: 2.395 local terms energy: -97.326181 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -25.895 flat angles C4'-P-C4' energy: -18.793 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -7.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -521.708639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.708639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.708639 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -150.766 Base-Backbone interact. energy: -0.263 local terms energy: -145.396309 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -18.049 tors. eta vs tors. theta energy: -37.998 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: 3 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -514.408164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.408164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.408164 (E_RNA) where: Base-Base interactions energy: -349.851 where: short stacking energy: -156.681 Base-Backbone interact. energy: -0.496 local terms energy: -164.061451 where: bonds (distance) C4'-P energy: -34.454 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -19.984 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: 3, replica: 8 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -480.567051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.567051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.567051 (E_RNA) where: Base-Base interactions energy: -344.939 where: short stacking energy: -150.022 Base-Backbone interact. energy: -0.366 local terms energy: -135.261378 where: bonds (distance) C4'-P energy: -23.141 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -16.895 tors. eta vs tors. theta energy: -40.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -467.211580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.211580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.211580 (E_RNA) where: Base-Base interactions energy: -320.792 where: short stacking energy: -141.338 Base-Backbone interact. energy: -1.911 local terms energy: -144.508244 where: bonds (distance) C4'-P energy: -28.058 bonds (distance) P-C4' energy: -26.807 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -23.203 tors. eta vs tors. theta energy: -35.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -398.872500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872500 (E_RNA) where: Base-Base interactions energy: -258.978 where: short stacking energy: -106.774 Base-Backbone interact. energy: -1.622 local terms energy: -138.272050 where: bonds (distance) C4'-P energy: -29.980 bonds (distance) P-C4' energy: -31.872 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -25.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -399.951255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.951255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.951255 (E_RNA) where: Base-Base interactions energy: -281.458 where: short stacking energy: -133.416 Base-Backbone interact. energy: -0.131 local terms energy: -118.362250 where: bonds (distance) C4'-P energy: -12.670 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -27.908 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -28.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -350.333952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.333952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.333952 (E_RNA) where: Base-Base interactions energy: -238.055 where: short stacking energy: -106.725 Base-Backbone interact. energy: 3.006 local terms energy: -115.284402 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -12.629 tors. eta vs tors. theta energy: -24.169 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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -262.070818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.070818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.070818 (E_RNA) where: Base-Base interactions energy: -165.753 where: short stacking energy: -80.909 Base-Backbone interact. energy: -0.549 local terms energy: -95.768772 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -9.469 tors. eta vs tors. theta energy: -14.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -244.727630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.727630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.727630 (E_RNA) where: Base-Base interactions energy: -145.530 where: short stacking energy: -85.104 Base-Backbone interact. energy: -0.841 local terms energy: -98.355970 where: bonds (distance) C4'-P energy: -23.767 bonds (distance) P-C4' energy: -19.980 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -14.540 tors. eta vs tors. theta energy: -16.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -245.687050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.687050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.687050 (E_RNA) where: Base-Base interactions energy: -150.960 where: short stacking energy: -76.685 Base-Backbone interact. energy: 3.131 local terms energy: -97.858078 where: bonds (distance) C4'-P energy: -24.509 bonds (distance) P-C4' energy: -12.586 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -14.778 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: 142 Temperature: 0.900000 Total energy: -518.618283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.618283 (E_RNA) where: Base-Base interactions energy: -351.179 where: short stacking energy: -156.733 Base-Backbone interact. energy: -0.452 local terms energy: -166.986805 where: bonds (distance) C4'-P energy: -34.939 bonds (distance) P-C4' energy: -31.074 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.718 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: 2, replica: 6 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -523.210271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.210271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.210271 (E_RNA) where: Base-Base interactions energy: -372.488 where: short stacking energy: -142.057 Base-Backbone interact. energy: -0.495 local terms energy: -150.227245 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -28.465 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -18.934 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -482.875285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.875285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.875285 (E_RNA) where: Base-Base interactions energy: -329.645 where: short stacking energy: -137.805 Base-Backbone interact. energy: -0.638 local terms energy: -152.591943 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -32.151 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -477.272445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.272445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.272445 (E_RNA) where: Base-Base interactions energy: -316.995 where: short stacking energy: -141.177 Base-Backbone interact. energy: -0.476 local terms energy: -159.801840 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -26.650 flat angles C4'-P-C4' energy: -34.111 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -43.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -393.595525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.595525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.595525 (E_RNA) where: Base-Base interactions energy: -256.414 where: short stacking energy: -120.794 Base-Backbone interact. energy: -0.068 local terms energy: -137.114310 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -32.045 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -29.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -390.846108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.846108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.846108 (E_RNA) where: Base-Base interactions energy: -257.218 where: short stacking energy: -129.903 Base-Backbone interact. energy: -0.153 local terms energy: -133.474560 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.046 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -30.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -325.303896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.303896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.303896 (E_RNA) where: Base-Base interactions energy: -211.007 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.715 local terms energy: -113.581380 where: bonds (distance) C4'-P energy: -22.976 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -27.979 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -20.984 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: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -295.875439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.875439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.875439 (E_RNA) where: Base-Base interactions energy: -180.718 where: short stacking energy: -97.276 Base-Backbone interact. energy: 0.062 local terms energy: -115.219382 where: bonds (distance) C4'-P energy: -20.122 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -21.925 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -22.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -254.682092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.682092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.682092 (E_RNA) where: Base-Base interactions energy: -139.316 where: short stacking energy: -76.912 Base-Backbone interact. energy: 0.877 local terms energy: -116.243100 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -22.114 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -23.109 tors. eta vs tors. theta energy: -16.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -232.632638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.632638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.632638 (E_RNA) where: Base-Base interactions energy: -134.146 where: short stacking energy: -61.168 Base-Backbone interact. energy: -0.349 local terms energy: -98.137454 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -2.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -509.099582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.099582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.099582 (E_RNA) where: Base-Base interactions energy: -354.719 where: short stacking energy: -156.038 Base-Backbone interact. energy: -1.071 local terms energy: -153.310397 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -15.837 tors. eta vs tors. theta energy: -42.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -526.178833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.178833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.178833 (E_RNA) where: Base-Base interactions energy: -382.084 where: short stacking energy: -145.267 Base-Backbone interact. energy: -0.944 local terms energy: -143.150598 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -29.674 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -35.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -504.949526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.949526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.949526 (E_RNA) where: Base-Base interactions energy: -350.077 where: short stacking energy: -153.707 Base-Backbone interact. energy: -0.281 local terms energy: -154.591775 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -25.146 flat angles C4'-P-C4' energy: -32.325 flat angles P-C4'-P energy: -21.857 tors. eta vs tors. theta energy: -44.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -452.869132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.869132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.869132 (E_RNA) where: Base-Base interactions energy: -312.124 where: short stacking energy: -139.497 Base-Backbone interact. energy: -0.084 local terms energy: -140.660589 where: bonds (distance) C4'-P energy: -26.931 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -38.682 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: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -404.969624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.969624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.969624 (E_RNA) where: Base-Base interactions energy: -277.685 where: short stacking energy: -96.717 Base-Backbone interact. energy: -0.945 local terms energy: -126.339838 where: bonds (distance) C4'-P energy: -24.057 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -29.476 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -20.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -382.380037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.380037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.380037 (E_RNA) where: Base-Base interactions energy: -241.475 where: short stacking energy: -120.508 Base-Backbone interact. energy: -0.242 local terms energy: -140.662927 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -32.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -324.383945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.383945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.383945 (E_RNA) where: Base-Base interactions energy: -205.460 where: short stacking energy: -97.649 Base-Backbone interact. energy: 0.643 local terms energy: -119.567177 where: bonds (distance) C4'-P energy: -19.484 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -25.264 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -290.507916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.507916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.507916 (E_RNA) where: Base-Base interactions energy: -192.436 where: short stacking energy: -89.074 Base-Backbone interact. energy: -0.271 local terms energy: -97.800902 where: bonds (distance) C4'-P energy: -16.622 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -16.472 tors. eta vs tors. theta energy: -14.859 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: 7 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -223.918911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.918911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.918911 (E_RNA) where: Base-Base interactions energy: -121.771 where: short stacking energy: -71.320 Base-Backbone interact. energy: -0.354 local terms energy: -101.794002 where: bonds (distance) C4'-P energy: -30.876 bonds (distance) P-C4' energy: -26.439 flat angles C4'-P-C4' energy: -21.919 flat angles P-C4'-P energy: -16.792 tors. eta vs tors. theta energy: -5.767 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -280.005017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.005017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.005017 (E_RNA) where: Base-Base interactions energy: -166.746 where: short stacking energy: -93.956 Base-Backbone interact. energy: -0.099 local terms energy: -113.159671 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -17.612 flat angles C4'-P-C4' energy: -27.498 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -22.341 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: 6 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -522.459164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.459164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.459164 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -144.318 Base-Backbone interact. energy: -1.052 local terms energy: -153.197827 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -32.074 flat angles C4'-P-C4' energy: -33.991 flat angles P-C4'-P energy: -19.264 tors. eta vs tors. theta energy: -42.584 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: 3 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -503.761690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.761690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.761690 (E_RNA) where: Base-Base interactions energy: -345.272 where: short stacking energy: -157.583 Base-Backbone interact. energy: -0.449 local terms energy: -158.040689 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -29.576 flat angles C4'-P-C4' energy: -32.858 flat angles P-C4'-P energy: -21.989 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: 3, replica: 4 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -483.378538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.378538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.378538 (E_RNA) where: Base-Base interactions energy: -334.842 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.254 local terms energy: -147.282118 where: bonds (distance) C4'-P energy: -27.177 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -31.423 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -42.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -472.227226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.227226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.227226 (E_RNA) where: Base-Base interactions energy: -322.905 where: short stacking energy: -149.989 Base-Backbone interact. energy: -0.505 local terms energy: -148.817591 where: bonds (distance) C4'-P energy: -23.143 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -22.097 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: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -409.308828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.308828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.308828 (E_RNA) where: Base-Base interactions energy: -281.721 where: short stacking energy: -114.558 Base-Backbone interact. energy: -0.280 local terms energy: -127.307591 where: bonds (distance) C4'-P energy: -30.638 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -30.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -372.323375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.323375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.323375 (E_RNA) where: Base-Base interactions energy: -243.487 where: short stacking energy: -109.771 Base-Backbone interact. energy: -0.399 local terms energy: -128.438086 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -15.175 tors. eta vs tors. theta energy: -34.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -339.111730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.111730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.111730 (E_RNA) where: Base-Base interactions energy: -222.130 where: short stacking energy: -91.390 Base-Backbone interact. energy: 0.948 local terms energy: -117.929928 where: bonds (distance) C4'-P energy: -31.847 bonds (distance) P-C4' energy: -28.973 flat angles C4'-P-C4' energy: -28.766 flat angles P-C4'-P energy: -17.500 tors. eta vs tors. theta energy: -10.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -296.553083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.553083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.553083 (E_RNA) where: Base-Base interactions energy: -190.443 where: short stacking energy: -100.497 Base-Backbone interact. energy: -0.021 local terms energy: -106.089647 where: bonds (distance) C4'-P energy: -28.406 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -20.281 flat angles P-C4'-P energy: -10.483 tors. eta vs tors. theta energy: -19.065 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: 7 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -250.239692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.239692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.239692 (E_RNA) where: Base-Base interactions energy: -147.079 where: short stacking energy: -68.448 Base-Backbone interact. energy: -1.037 local terms energy: -102.123273 where: bonds (distance) C4'-P energy: -20.535 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.888 tors. eta vs tors. theta energy: -7.842 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: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -225.564958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.564958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.564958 (E_RNA) where: Base-Base interactions energy: -129.631 where: short stacking energy: -71.051 Base-Backbone interact. energy: -0.369 local terms energy: -95.565759 where: bonds (distance) C4'-P energy: -29.964 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -20.850 flat angles P-C4'-P energy: -11.060 tors. eta vs tors. theta energy: -6.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -527.712776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.712776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.712776 (E_RNA) where: Base-Base interactions energy: -367.531 where: short stacking energy: -147.282 Base-Backbone interact. energy: -0.043 local terms energy: -160.138115 where: bonds (distance) C4'-P energy: -34.039 bonds (distance) P-C4' energy: -28.921 flat angles C4'-P-C4' energy: -34.481 flat angles P-C4'-P energy: -24.836 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: 2, replica: 3 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -502.212945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.212945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.212945 (E_RNA) where: Base-Base interactions energy: -350.410 where: short stacking energy: -161.850 Base-Backbone interact. energy: -0.047 local terms energy: -151.755889 where: bonds (distance) C4'-P energy: -25.521 bonds (distance) P-C4' energy: -31.806 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: -45.488 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: 3, replica: 4 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -474.506414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.506414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.506414 (E_RNA) where: Base-Base interactions energy: -322.673 where: short stacking energy: -148.995 Base-Backbone interact. energy: -0.701 local terms energy: -151.131903 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -34.231 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -43.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -457.005949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.005949 (E_RNA) where: Base-Base interactions energy: -308.717 where: short stacking energy: -128.617 Base-Backbone interact. energy: -0.744 local terms energy: -147.544405 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -394.247216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.247216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.247216 (E_RNA) where: Base-Base interactions energy: -273.453 where: short stacking energy: -124.469 Base-Backbone interact. energy: -0.564 local terms energy: -120.230272 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -23.690 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -17.894 tors. eta vs tors. theta energy: -22.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -362.440801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.440801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.440801 (E_RNA) where: Base-Base interactions energy: -239.333 where: short stacking energy: -106.295 Base-Backbone interact. energy: -0.710 local terms energy: -122.398083 where: bonds (distance) C4'-P energy: -29.571 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -20.220 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -367.039697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.039697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.039697 (E_RNA) where: Base-Base interactions energy: -241.170 where: short stacking energy: -113.157 Base-Backbone interact. energy: -0.405 local terms energy: -125.464559 where: bonds (distance) C4'-P energy: -31.519 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -9.447 tors. eta vs tors. theta energy: -28.407 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: 8, replica: 1 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -283.363258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.363258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.363258 (E_RNA) where: Base-Base interactions energy: -168.363 where: short stacking energy: -80.100 Base-Backbone interact. energy: -0.201 local terms energy: -114.798639 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -13.803 tors. eta vs tors. theta energy: -15.183 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: 7 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -258.233828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.233828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.233828 (E_RNA) where: Base-Base interactions energy: -156.299 where: short stacking energy: -77.264 Base-Backbone interact. energy: 1.174 local terms energy: -103.108676 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -9.488 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -228.794001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.794001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.794001 (E_RNA) where: Base-Base interactions energy: -124.072 where: short stacking energy: -71.532 Base-Backbone interact. energy: -0.401 local terms energy: -104.321501 where: bonds (distance) C4'-P energy: -24.946 bonds (distance) P-C4' energy: -19.355 flat angles C4'-P-C4' energy: -23.293 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -12.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -525.691961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.691961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.691961 (E_RNA) where: Base-Base interactions energy: -372.868 where: short stacking energy: -144.850 Base-Backbone interact. energy: -0.516 local terms energy: -152.308434 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -39.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -502.969814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.969814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.969814 (E_RNA) where: Base-Base interactions energy: -345.587 where: short stacking energy: -152.827 Base-Backbone interact. energy: -0.177 local terms energy: -157.206112 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -32.498 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -43.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -465.537543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.537543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.537543 (E_RNA) where: Base-Base interactions energy: -306.832 where: short stacking energy: -146.053 Base-Backbone interact. energy: -0.597 local terms energy: -158.108195 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -31.766 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -25.993 tors. eta vs tors. theta energy: -41.243 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: 4, replica: 4 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -467.974229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.974229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.974229 (E_RNA) where: Base-Base interactions energy: -320.920 where: short stacking energy: -143.320 Base-Backbone interact. energy: -1.079 local terms energy: -145.974964 where: bonds (distance) C4'-P energy: -30.103 bonds (distance) P-C4' energy: -25.199 flat angles C4'-P-C4' energy: -33.532 flat angles P-C4'-P energy: -13.735 tors. eta vs tors. theta energy: -43.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -384.200720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200720 (E_RNA) where: Base-Base interactions energy: -253.509 where: short stacking energy: -127.075 Base-Backbone interact. energy: -0.526 local terms energy: -130.166625 where: bonds (distance) C4'-P energy: -24.635 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -29.128 flat angles P-C4'-P energy: -19.018 tors. eta vs tors. theta energy: -28.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -344.330959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.330959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.330959 (E_RNA) where: Base-Base interactions energy: -216.237 where: short stacking energy: -102.446 Base-Backbone interact. energy: -0.172 local terms energy: -127.921436 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -27.236 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -22.501 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: 146 Temperature: 1.200000 Total energy: -345.641848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.641848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.641848 (E_RNA) where: Base-Base interactions energy: -222.678 where: short stacking energy: -112.794 Base-Backbone interact. energy: -0.610 local terms energy: -122.352971 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -29.329 flat angles P-C4'-P energy: -13.433 tors. eta vs tors. theta energy: -26.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -278.983913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.983913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.983913 (E_RNA) where: Base-Base interactions energy: -179.261 where: short stacking energy: -81.528 Base-Backbone interact. energy: -0.512 local terms energy: -99.210610 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -30.121 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -9.498 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: 7 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -258.233010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.233010 (E_RNA) where: Base-Base interactions energy: -154.092 where: short stacking energy: -83.846 Base-Backbone interact. energy: -0.991 local terms energy: -103.149633 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -21.631 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -18.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -223.303094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.303094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.303094 (E_RNA) where: Base-Base interactions energy: -128.074 where: short stacking energy: -64.589 Base-Backbone interact. energy: -0.207 local terms energy: -95.021350 where: bonds (distance) C4'-P energy: -22.610 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -19.068 tors. eta vs tors. theta energy: -7.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -517.490719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.490719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.490719 (E_RNA) where: Base-Base interactions energy: -362.149 where: short stacking energy: -151.648 Base-Backbone interact. energy: 1.005 local terms energy: -156.346739 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -34.166 flat angles P-C4'-P energy: -23.006 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: 2, replica: 3 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -511.069103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.069103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.069103 (E_RNA) where: Base-Base interactions energy: -348.239 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.626 local terms energy: -162.203946 where: bonds (distance) C4'-P energy: -28.704 bonds (distance) P-C4' energy: -33.266 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -22.027 tors. eta vs tors. theta energy: -44.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -493.721761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.721761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.721761 (E_RNA) where: Base-Base interactions energy: -340.541 where: short stacking energy: -149.785 Base-Backbone interact. energy: -0.107 local terms energy: -153.073383 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -24.581 tors. eta vs tors. theta energy: -41.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -453.745519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.745519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.745519 (E_RNA) where: Base-Base interactions energy: -309.952 where: short stacking energy: -138.244 Base-Backbone interact. energy: -0.462 local terms energy: -143.331483 where: bonds (distance) C4'-P energy: -29.385 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -37.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -400.654796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.654796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.654796 (E_RNA) where: Base-Base interactions energy: -262.554 where: short stacking energy: -115.430 Base-Backbone interact. energy: -0.152 local terms energy: -137.949110 where: bonds (distance) C4'-P energy: -31.999 bonds (distance) P-C4' energy: -30.924 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -20.310 tors. eta vs tors. theta energy: -24.792 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: 6, replica: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -353.620241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.620241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.620241 (E_RNA) where: Base-Base interactions energy: -221.448 where: short stacking energy: -111.333 Base-Backbone interact. energy: -0.071 local terms energy: -132.101437 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -26.658 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: 10 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -368.325914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.325914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.325914 (E_RNA) where: Base-Base interactions energy: -237.162 where: short stacking energy: -108.485 Base-Backbone interact. energy: -0.158 local terms energy: -131.006542 where: bonds (distance) C4'-P energy: -30.389 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -29.781 flat angles P-C4'-P energy: -21.115 tors. eta vs tors. theta energy: -25.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -298.825281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.825281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.825281 (E_RNA) where: Base-Base interactions energy: -184.791 where: short stacking energy: -88.116 Base-Backbone interact. energy: -1.279 local terms energy: -112.755609 where: bonds (distance) C4'-P energy: -21.157 bonds (distance) P-C4' energy: -22.572 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -23.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -239.533200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.533200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.533200 (E_RNA) where: Base-Base interactions energy: -137.137 where: short stacking energy: -82.050 Base-Backbone interact. energy: -0.299 local terms energy: -102.097750 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -14.907 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -231.422570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.422570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.422570 (E_RNA) where: Base-Base interactions energy: -141.875 where: short stacking energy: -75.711 Base-Backbone interact. energy: -0.214 local terms energy: -89.333755 where: bonds (distance) C4'-P energy: -16.375 bonds (distance) P-C4' energy: -19.496 flat angles C4'-P-C4' energy: -23.552 flat angles P-C4'-P energy: -16.384 tors. eta vs tors. theta energy: -13.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -516.343517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.343517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.343517 (E_RNA) where: Base-Base interactions energy: -356.542 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.132 local terms energy: -159.669942 where: bonds (distance) C4'-P energy: -29.697 bonds (distance) P-C4' energy: -27.969 flat angles C4'-P-C4' energy: -35.029 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -515.312568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.312568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.312568 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -156.854 Base-Backbone interact. energy: 0.658 local terms energy: -143.132084 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -30.120 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -38.089 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: 8 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -483.927212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.927212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.927212 (E_RNA) where: Base-Base interactions energy: -322.395 where: short stacking energy: -136.122 Base-Backbone interact. energy: -0.129 local terms energy: -161.403585 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -34.589 flat angles C4'-P-C4' energy: -34.895 flat angles P-C4'-P energy: -25.704 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -439.618009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.618009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.618009 (E_RNA) where: Base-Base interactions energy: -308.418 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.801 local terms energy: -130.399684 where: bonds (distance) C4'-P energy: -18.021 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -36.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -422.495376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.495376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.495376 (E_RNA) where: Base-Base interactions energy: -274.094 where: short stacking energy: -132.154 Base-Backbone interact. energy: -0.280 local terms energy: -148.121931 where: bonds (distance) C4'-P energy: -29.328 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -33.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -356.950112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.950112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.950112 (E_RNA) where: Base-Base interactions energy: -233.912 where: short stacking energy: -103.831 Base-Backbone interact. energy: -1.461 local terms energy: -121.577405 where: bonds (distance) C4'-P energy: -27.764 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -23.835 flat angles P-C4'-P energy: -17.591 tors. eta vs tors. theta energy: -26.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -374.143226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.143226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.143226 (E_RNA) where: Base-Base interactions energy: -243.503 where: short stacking energy: -115.160 Base-Backbone interact. energy: 0.531 local terms energy: -131.170561 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -29.616 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: 148 Temperature: 1.250000 Total energy: -323.597364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.597364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.597364 (E_RNA) where: Base-Base interactions energy: -203.097 where: short stacking energy: -110.056 Base-Backbone interact. energy: -0.995 local terms energy: -119.505109 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -21.816 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -29.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -234.980105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.980105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.980105 (E_RNA) where: Base-Base interactions energy: -121.496 where: short stacking energy: -66.343 Base-Backbone interact. energy: -0.775 local terms energy: -112.708353 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -31.836 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -8.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -194.871254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.871254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.871254 (E_RNA) where: Base-Base interactions energy: -102.319 where: short stacking energy: -60.728 Base-Backbone interact. energy: -0.353 local terms energy: -92.199100 where: bonds (distance) C4'-P energy: -22.830 bonds (distance) P-C4' energy: -26.457 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -12.433 tors. eta vs tors. theta energy: -7.353 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: 3 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -516.000001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.000001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.000001 (E_RNA) where: Base-Base interactions energy: -360.192 where: short stacking energy: -165.250 Base-Backbone interact. energy: -0.216 local terms energy: -155.592017 where: bonds (distance) C4'-P energy: -29.951 bonds (distance) P-C4' energy: -33.144 flat angles C4'-P-C4' energy: -31.167 flat angles P-C4'-P energy: -15.209 tors. eta vs tors. theta energy: -46.121 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: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -514.315321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.315321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.315321 (E_RNA) where: Base-Base interactions energy: -363.912 where: short stacking energy: -158.188 Base-Backbone interact. energy: 1.131 local terms energy: -151.534354 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.127 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: 8 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -483.683327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.683327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.683327 (E_RNA) where: Base-Base interactions energy: -339.831 where: short stacking energy: -137.256 Base-Backbone interact. energy: 2.434 local terms energy: -146.286591 where: bonds (distance) C4'-P energy: -23.020 bonds (distance) P-C4' energy: -34.251 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -37.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -456.477816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.477816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.477816 (E_RNA) where: Base-Base interactions energy: -313.244 where: short stacking energy: -154.842 Base-Backbone interact. energy: -0.017 local terms energy: -143.216621 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -31.441 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -43.983 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: 149 Temperature: 1.100000 Total energy: -418.356719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.356719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.356719 (E_RNA) where: Base-Base interactions energy: -277.472 where: short stacking energy: -134.713 Base-Backbone interact. energy: 0.208 local terms energy: -141.092373 where: bonds (distance) C4'-P energy: -26.916 bonds (distance) P-C4' energy: -22.552 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -37.197 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: 10 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -379.832845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.832845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.832845 (E_RNA) where: Base-Base interactions energy: -238.097 where: short stacking energy: -115.327 Base-Backbone interact. energy: -0.649 local terms energy: -141.087123 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -34.828 flat angles C4'-P-C4' energy: -28.043 flat angles P-C4'-P energy: -16.829 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -354.364416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.364416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.364416 (E_RNA) where: Base-Base interactions energy: -240.423 where: short stacking energy: -110.644 Base-Backbone interact. energy: -0.567 local terms energy: -113.374072 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -15.595 tors. eta vs tors. theta energy: -26.705 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: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -306.867341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.867341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.867341 (E_RNA) where: Base-Base interactions energy: -192.190 where: short stacking energy: -99.835 Base-Backbone interact. energy: -0.513 local terms energy: -114.164274 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -16.512 tors. eta vs tors. theta energy: -20.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -253.850710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.850710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.850710 (E_RNA) where: Base-Base interactions energy: -154.093 where: short stacking energy: -81.682 Base-Backbone interact. energy: -0.415 local terms energy: -99.343210 where: bonds (distance) C4'-P energy: -23.962 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -20.447 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -14.343 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: 7 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -146.338251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.338251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.338251 (E_RNA) where: Base-Base interactions energy: -55.798 where: short stacking energy: -48.429 Base-Backbone interact. energy: -0.270 local terms energy: -90.270056 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -27.798 flat angles P-C4'-P energy: -15.442 tors. eta vs tors. theta energy: -1.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -520.330002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.330002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.330002 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.115 local terms energy: -158.894230 where: bonds (distance) C4'-P energy: -29.234 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -41.964 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: 3 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -502.876270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.876270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.876270 (E_RNA) where: Base-Base interactions energy: -351.432 where: short stacking energy: -152.746 Base-Backbone interact. energy: -0.191 local terms energy: -151.253320 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -25.458 flat angles C4'-P-C4' energy: -31.686 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -42.019 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: 8 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -485.774394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.774394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.774394 (E_RNA) where: Base-Base interactions energy: -328.502 where: short stacking energy: -147.791 Base-Backbone interact. energy: 0.278 local terms energy: -157.550317 where: bonds (distance) C4'-P energy: -27.863 bonds (distance) P-C4' energy: -31.892 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -22.473 tors. eta vs tors. theta energy: -45.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -445.105935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.105935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.105935 (E_RNA) where: Base-Base interactions energy: -292.854 where: short stacking energy: -142.592 Base-Backbone interact. energy: 0.040 local terms energy: -152.292242 where: bonds (distance) C4'-P energy: -32.728 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -43.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -386.980279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.980279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.980279 (E_RNA) where: Base-Base interactions energy: -266.804 where: short stacking energy: -132.953 Base-Backbone interact. energy: -0.136 local terms energy: -120.040062 where: bonds (distance) C4'-P energy: -20.862 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -11.890 tors. eta vs tors. theta energy: -32.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -396.666326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.666326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.666326 (E_RNA) where: Base-Base interactions energy: -267.233 where: short stacking energy: -128.303 Base-Backbone interact. energy: -0.676 local terms energy: -128.757155 where: bonds (distance) C4'-P energy: -23.632 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -25.231 flat angles P-C4'-P energy: -27.020 tors. eta vs tors. theta energy: -27.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -360.061968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.061968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.061968 (E_RNA) where: Base-Base interactions energy: -231.427 where: short stacking energy: -111.238 Base-Backbone interact. energy: -0.665 local terms energy: -127.970432 where: bonds (distance) C4'-P energy: -26.844 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.500 flat angles P-C4'-P energy: -19.462 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: 8, replica: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -254.668185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.668185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.668185 (E_RNA) where: Base-Base interactions energy: -152.077 where: short stacking energy: -79.176 Base-Backbone interact. energy: -0.394 local terms energy: -102.196749 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -20.323 flat angles P-C4'-P energy: -8.004 tors. eta vs tors. theta energy: -14.573 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: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -241.536496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.536496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.536496 (E_RNA) where: Base-Base interactions energy: -133.434 where: short stacking energy: -76.891 Base-Backbone interact. energy: 0.410 local terms energy: -108.512072 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -12.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -145.514589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.514589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.514589 (E_RNA) where: Base-Base interactions energy: -54.105 where: short stacking energy: -42.137 Base-Backbone interact. energy: 0.736 local terms energy: -92.145469 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -32.759 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.466 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: 6 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -523.274975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.274975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.274975 (E_RNA) where: Base-Base interactions energy: -362.676 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.713 local terms energy: -159.885941 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -32.194 flat angles C4'-P-C4' energy: -33.246 flat angles P-C4'-P energy: -18.569 tors. eta vs tors. theta energy: -44.883 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -491.849609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.849609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.849609 (E_RNA) where: Base-Base interactions energy: -329.260 where: short stacking energy: -149.831 Base-Backbone interact. energy: -0.514 local terms energy: -162.075864 where: bonds (distance) C4'-P energy: -32.828 bonds (distance) P-C4' energy: -33.002 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -45.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -487.939420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939420 (E_RNA) where: Base-Base interactions energy: -347.335 where: short stacking energy: -153.764 Base-Backbone interact. energy: -0.248 local terms energy: -140.356487 where: bonds (distance) C4'-P energy: -18.663 bonds (distance) P-C4' energy: -35.664 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -438.994747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.994747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.994747 (E_RNA) where: Base-Base interactions energy: -293.826 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.586 local terms energy: -144.582635 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -30.496 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -42.681 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: 5, replica: 5 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -391.215069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.215069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.215069 (E_RNA) where: Base-Base interactions energy: -263.142 where: short stacking energy: -115.693 Base-Backbone interact. energy: -0.779 local terms energy: -127.293912 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -24.436 flat angles P-C4'-P energy: -21.459 tors. eta vs tors. theta energy: -30.877 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: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -375.986492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.986492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.986492 (E_RNA) where: Base-Base interactions energy: -246.447 where: short stacking energy: -108.314 Base-Backbone interact. energy: -0.152 local terms energy: -129.387056 where: bonds (distance) C4'-P energy: -30.960 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -26.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -361.317756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.317756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.317756 (E_RNA) where: Base-Base interactions energy: -227.341 where: short stacking energy: -110.779 Base-Backbone interact. energy: -0.115 local terms energy: -133.861080 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -17.298 tors. eta vs tors. theta energy: -26.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -273.027329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.027329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.027329 (E_RNA) where: Base-Base interactions energy: -173.681 where: short stacking energy: -82.414 Base-Backbone interact. energy: -0.881 local terms energy: -98.465513 where: bonds (distance) C4'-P energy: -20.863 bonds (distance) P-C4' energy: -31.989 flat angles C4'-P-C4' energy: -16.729 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -9.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -263.797372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.797372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.797372 (E_RNA) where: Base-Base interactions energy: -165.228 where: short stacking energy: -76.706 Base-Backbone interact. energy: -1.188 local terms energy: -97.381451 where: bonds (distance) C4'-P energy: -25.698 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -10.535 tors. eta vs tors. theta energy: -7.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -165.815433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.815433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.815433 (E_RNA) where: Base-Base interactions energy: -84.292 where: short stacking energy: -39.883 Base-Backbone interact. energy: -0.895 local terms energy: -80.628411 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -24.219 flat angles C4'-P-C4' energy: -23.043 flat angles P-C4'-P energy: -14.494 tors. eta vs tors. theta energy: 4.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -522.369462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.369462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.369462 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -164.874 Base-Backbone interact. energy: -0.966 local terms energy: -161.140177 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -42.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -488.841048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.841048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.841048 (E_RNA) where: Base-Base interactions energy: -334.075 where: short stacking energy: -163.280 Base-Backbone interact. energy: -0.714 local terms energy: -154.051671 where: bonds (distance) C4'-P energy: -27.415 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -34.424 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -49.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -488.622558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.622558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.622558 (E_RNA) where: Base-Base interactions energy: -339.558 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.233 local terms energy: -148.831302 where: bonds (distance) C4'-P energy: -34.852 bonds (distance) P-C4' energy: -27.455 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -38.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -445.714547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.714547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.714547 (E_RNA) where: Base-Base interactions energy: -297.247 where: short stacking energy: -141.904 Base-Backbone interact. energy: -0.333 local terms energy: -148.134651 where: bonds (distance) C4'-P energy: -28.410 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -419.100274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.100274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.100274 (E_RNA) where: Base-Base interactions energy: -278.722 where: short stacking energy: -128.473 Base-Backbone interact. energy: -0.873 local terms energy: -139.505182 where: bonds (distance) C4'-P energy: -19.300 bonds (distance) P-C4' energy: -31.720 flat angles C4'-P-C4' energy: -33.140 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -364.664907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.664907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.664907 (E_RNA) where: Base-Base interactions energy: -247.951 where: short stacking energy: -103.135 Base-Backbone interact. energy: 0.216 local terms energy: -116.929371 where: bonds (distance) C4'-P energy: -26.643 bonds (distance) P-C4' energy: -23.665 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -13.317 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -384.694649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.694649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.694649 (E_RNA) where: Base-Base interactions energy: -260.437 where: short stacking energy: -122.807 Base-Backbone interact. energy: -0.608 local terms energy: -123.649273 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -32.423 flat angles P-C4'-P energy: -8.614 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: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -259.425140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.425140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.425140 (E_RNA) where: Base-Base interactions energy: -156.904 where: short stacking energy: -92.507 Base-Backbone interact. energy: 0.481 local terms energy: -103.001521 where: bonds (distance) C4'-P energy: -15.245 bonds (distance) P-C4' energy: -22.474 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -19.165 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: 1 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -203.737955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.737955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.737955 (E_RNA) where: Base-Base interactions energy: -104.708 where: short stacking energy: -62.178 Base-Backbone interact. energy: -0.298 local terms energy: -98.732660 where: bonds (distance) C4'-P energy: -31.539 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -11.270 tors. eta vs tors. theta energy: -3.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -172.059873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.059873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.059873 (E_RNA) where: Base-Base interactions energy: -93.913 where: short stacking energy: -52.116 Base-Backbone interact. energy: -0.512 local terms energy: -77.635696 where: bonds (distance) C4'-P energy: -19.885 bonds (distance) P-C4' energy: -21.675 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -1.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -521.497696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.497696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497696 (E_RNA) where: Base-Base interactions energy: -360.401 where: short stacking energy: -159.888 Base-Backbone interact. energy: -1.683 local terms energy: -159.413539 where: bonds (distance) C4'-P energy: -32.541 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -500.773860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.773860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.773860 (E_RNA) where: Base-Base interactions energy: -341.726 where: short stacking energy: -160.790 Base-Backbone interact. energy: -0.096 local terms energy: -158.952409 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -34.013 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -45.797 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: 8 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -487.513696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.513696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.513696 (E_RNA) where: Base-Base interactions energy: -334.120 where: short stacking energy: -162.314 Base-Backbone interact. energy: -0.120 local terms energy: -153.273747 where: bonds (distance) C4'-P energy: -30.640 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -22.388 flat angles P-C4'-P energy: -23.265 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: 4, replica: 4 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -444.433524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.433524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.433524 (E_RNA) where: Base-Base interactions energy: -309.298 where: short stacking energy: -150.447 Base-Backbone interact. energy: -0.635 local terms energy: -134.500547 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -33.670 flat angles P-C4'-P energy: -13.557 tors. eta vs tors. theta energy: -34.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -413.187788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.187788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.187788 (E_RNA) where: Base-Base interactions energy: -274.303 where: short stacking energy: -122.706 Base-Backbone interact. energy: -0.265 local terms energy: -138.619951 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -28.064 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -18.029 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: 6, replica: 10 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -378.580672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.580672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.580672 (E_RNA) where: Base-Base interactions energy: -249.713 where: short stacking energy: -109.242 Base-Backbone interact. energy: -1.285 local terms energy: -127.582759 where: bonds (distance) C4'-P energy: -31.036 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.531 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: 7, replica: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -328.494538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.494538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.494538 (E_RNA) where: Base-Base interactions energy: -211.593 where: short stacking energy: -100.272 Base-Backbone interact. energy: -0.575 local terms energy: -116.326777 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -29.013 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -29.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -268.673823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.673823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.673823 (E_RNA) where: Base-Base interactions energy: -170.744 where: short stacking energy: -78.468 Base-Backbone interact. energy: -1.568 local terms energy: -96.361672 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -19.682 flat angles C4'-P-C4' energy: -26.391 flat angles P-C4'-P energy: -13.126 tors. eta vs tors. theta energy: -16.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -246.388467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.388467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.388467 (E_RNA) where: Base-Base interactions energy: -148.805 where: short stacking energy: -68.896 Base-Backbone interact. energy: -0.778 local terms energy: -96.805801 where: bonds (distance) C4'-P energy: -18.188 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -13.086 tors. eta vs tors. theta energy: -10.496 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: 7 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -218.969236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.969236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.969236 (E_RNA) where: Base-Base interactions energy: -118.238 where: short stacking energy: -72.292 Base-Backbone interact. energy: -0.278 local terms energy: -100.452804 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -20.918 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -522.438787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.438787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.438787 (E_RNA) where: Base-Base interactions energy: -360.767 where: short stacking energy: -160.378 Base-Backbone interact. energy: -1.343 local terms energy: -160.328640 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -25.470 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: 2, replica: 3 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -525.411229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.411229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.411229 (E_RNA) where: Base-Base interactions energy: -363.521 where: short stacking energy: -172.219 Base-Backbone interact. energy: -0.073 local terms energy: -161.817716 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -47.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -492.071877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.071877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.071877 (E_RNA) where: Base-Base interactions energy: -339.438 where: short stacking energy: -153.801 Base-Backbone interact. energy: 0.032 local terms energy: -152.665716 where: bonds (distance) C4'-P energy: -28.249 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -40.016 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: 4, replica: 4 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -452.134752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.134752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.134752 (E_RNA) where: Base-Base interactions energy: -305.396 where: short stacking energy: -146.417 Base-Backbone interact. energy: 0.139 local terms energy: -146.877650 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -27.079 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -37.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -407.172116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.172116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.172116 (E_RNA) where: Base-Base interactions energy: -273.761 where: short stacking energy: -122.539 Base-Backbone interact. energy: -0.655 local terms energy: -132.756508 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -30.650 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -31.917 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: 10 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -385.136143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.136143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.136143 (E_RNA) where: Base-Base interactions energy: -256.634 where: short stacking energy: -123.873 Base-Backbone interact. energy: -1.902 local terms energy: -126.600558 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -7.741 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -344.793003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.793003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.793003 (E_RNA) where: Base-Base interactions energy: -222.474 where: short stacking energy: -89.588 Base-Backbone interact. energy: -0.685 local terms energy: -121.633679 where: bonds (distance) C4'-P energy: -30.157 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -25.455 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -23.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -242.463425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.463425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.463425 (E_RNA) where: Base-Base interactions energy: -136.077 where: short stacking energy: -74.359 Base-Backbone interact. energy: -0.426 local terms energy: -105.960826 where: bonds (distance) C4'-P energy: -28.453 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -17.315 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: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -221.202683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.202683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.202683 (E_RNA) where: Base-Base interactions energy: -125.684 where: short stacking energy: -81.248 Base-Backbone interact. energy: -0.269 local terms energy: -95.249324 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.151 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -12.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -230.135461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.135461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.135461 (E_RNA) where: Base-Base interactions energy: -125.348 where: short stacking energy: -69.708 Base-Backbone interact. energy: 1.515 local terms energy: -106.302919 where: bonds (distance) C4'-P energy: -18.851 bonds (distance) P-C4' energy: -31.581 flat angles C4'-P-C4' energy: -30.155 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -6.936 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: 1, replica: 6 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -519.209340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.209340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.209340 (E_RNA) where: Base-Base interactions energy: -359.547 where: short stacking energy: -153.635 Base-Backbone interact. energy: -0.303 local terms energy: -159.359191 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -42.662 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: 2, replica: 3 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -504.684922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.684922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.684922 (E_RNA) where: Base-Base interactions energy: -352.470 where: short stacking energy: -146.879 Base-Backbone interact. energy: -0.749 local terms energy: -151.465087 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -32.701 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -22.803 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: 3, replica: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -472.917768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.917768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.917768 (E_RNA) where: Base-Base interactions energy: -317.658 where: short stacking energy: -136.703 Base-Backbone interact. energy: 0.390 local terms energy: -155.649511 where: bonds (distance) C4'-P energy: -31.499 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -26.040 tors. eta vs tors. theta energy: -36.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -412.199619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.199619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.199619 (E_RNA) where: Base-Base interactions energy: -290.654 where: short stacking energy: -117.013 Base-Backbone interact. energy: -0.207 local terms energy: -121.338961 where: bonds (distance) C4'-P energy: -27.100 bonds (distance) P-C4' energy: -23.668 flat angles C4'-P-C4' energy: -30.803 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -22.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -440.478294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.478294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.478294 (E_RNA) where: Base-Base interactions energy: -288.494 where: short stacking energy: -128.153 Base-Backbone interact. energy: -0.909 local terms energy: -151.075140 where: bonds (distance) C4'-P energy: -27.410 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -38.516 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: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -361.158397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.158397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.158397 (E_RNA) where: Base-Base interactions energy: -240.434 where: short stacking energy: -109.541 Base-Backbone interact. energy: -0.130 local terms energy: -120.594460 where: bonds (distance) C4'-P energy: -30.864 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -13.475 tors. eta vs tors. theta energy: -21.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -356.990801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.990801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.990801 (E_RNA) where: Base-Base interactions energy: -257.932 where: short stacking energy: -109.666 Base-Backbone interact. energy: -0.213 local terms energy: -98.845443 where: bonds (distance) C4'-P energy: -14.122 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -29.637 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -22.869 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -282.566045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.566045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.566045 (E_RNA) where: Base-Base interactions energy: -171.571 where: short stacking energy: -94.209 Base-Backbone interact. energy: 0.555 local terms energy: -111.550056 where: bonds (distance) C4'-P energy: -25.442 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -24.689 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -21.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -224.316662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.316662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.316662 (E_RNA) where: Base-Base interactions energy: -127.315 where: short stacking energy: -64.546 Base-Backbone interact. energy: -1.637 local terms energy: -95.364787 where: bonds (distance) C4'-P energy: -24.979 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -22.835 flat angles P-C4'-P energy: -13.536 tors. eta vs tors. theta energy: -6.628 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -217.956446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.956446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.956446 (E_RNA) where: Base-Base interactions energy: -128.709 where: short stacking energy: -68.944 Base-Backbone interact. energy: 1.227 local terms energy: -90.474309 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -9.785 tors. eta vs tors. theta energy: -3.372 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: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -517.394606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.394606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.394606 (E_RNA) where: Base-Base interactions energy: -365.678 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.212 local terms energy: -151.505265 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -41.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -496.118435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.118435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.118435 (E_RNA) where: Base-Base interactions energy: -343.383 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.531 local terms energy: -152.203927 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -43.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -473.187690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.187690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.187690 (E_RNA) where: Base-Base interactions energy: -321.091 where: short stacking energy: -151.757 Base-Backbone interact. energy: -0.635 local terms energy: -151.461678 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -43.103 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: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -396.275845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.275845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.275845 (E_RNA) where: Base-Base interactions energy: -249.199 where: short stacking energy: -122.635 Base-Backbone interact. energy: 2.099 local terms energy: -149.176122 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -435.804523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.804523 (E_RNA) where: Base-Base interactions energy: -295.562 where: short stacking energy: -127.710 Base-Backbone interact. energy: -0.576 local terms energy: -139.667108 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -16.972 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -335.125217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.125217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.125217 (E_RNA) where: Base-Base interactions energy: -215.022 where: short stacking energy: -95.543 Base-Backbone interact. energy: -1.473 local terms energy: -118.629966 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.092 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -16.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -343.380474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.380474 (E_RNA) where: Base-Base interactions energy: -222.429 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.258 local terms energy: -120.694043 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -22.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -317.901925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.901925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.901925 (E_RNA) where: Base-Base interactions energy: -200.387 where: short stacking energy: -98.946 Base-Backbone interact. energy: -0.313 local terms energy: -117.201874 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -24.427 flat angles C4'-P-C4' energy: -25.604 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -22.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -234.224679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.224679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.224679 (E_RNA) where: Base-Base interactions energy: -150.052 where: short stacking energy: -83.558 Base-Backbone interact. energy: -0.665 local terms energy: -83.508114 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -14.611 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -11.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -226.157635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.157635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.157635 (E_RNA) where: Base-Base interactions energy: -140.109 where: short stacking energy: -67.907 Base-Backbone interact. energy: 0.409 local terms energy: -86.457526 where: bonds (distance) C4'-P energy: -18.402 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -6.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -511.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.774726 (E_RNA) where: Base-Base interactions energy: -352.132 where: short stacking energy: -141.357 Base-Backbone interact. energy: -0.283 local terms energy: -159.359561 where: bonds (distance) C4'-P energy: -32.792 bonds (distance) P-C4' energy: -32.890 flat angles C4'-P-C4' energy: -28.746 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -503.648839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.648839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.648839 (E_RNA) where: Base-Base interactions energy: -354.448 where: short stacking energy: -160.212 Base-Backbone interact. energy: -0.606 local terms energy: -148.594544 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -28.783 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -41.305 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: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -468.949596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.949596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.949596 (E_RNA) where: Base-Base interactions energy: -333.537 where: short stacking energy: -144.184 Base-Backbone interact. energy: -0.346 local terms energy: -135.067207 where: bonds (distance) C4'-P energy: -28.235 bonds (distance) P-C4' energy: -25.344 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -15.059 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: 4, replica: 4 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -428.690546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.690546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.690546 (E_RNA) where: Base-Base interactions energy: -289.326 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.324 local terms energy: -139.040787 where: bonds (distance) C4'-P energy: -30.421 bonds (distance) P-C4' energy: -24.256 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -34.349 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: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -386.431989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.431989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.431989 (E_RNA) where: Base-Base interactions energy: -257.479 where: short stacking energy: -118.454 Base-Backbone interact. energy: 1.162 local terms energy: -130.114851 where: bonds (distance) C4'-P energy: -17.145 bonds (distance) P-C4' energy: -30.579 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -21.560 tors. eta vs tors. theta energy: -29.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -368.260258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.260258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.260258 (E_RNA) where: Base-Base interactions energy: -236.674 where: short stacking energy: -107.186 Base-Backbone interact. energy: -1.454 local terms energy: -130.131829 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -28.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -337.218199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.218199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.218199 (E_RNA) where: Base-Base interactions energy: -228.750 where: short stacking energy: -115.819 Base-Backbone interact. energy: -0.478 local terms energy: -107.990217 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -17.923 flat angles P-C4'-P energy: -15.460 tors. eta vs tors. theta energy: -22.933 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: 157 Temperature: 1.250000 Total energy: -319.871624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.871624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.871624 (E_RNA) where: Base-Base interactions energy: -205.161 where: short stacking energy: -98.281 Base-Backbone interact. energy: 0.836 local terms energy: -115.546681 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -21.320 flat angles C4'-P-C4' energy: -25.078 flat angles P-C4'-P energy: -17.101 tors. eta vs tors. theta energy: -24.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -240.002293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.002293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.002293 (E_RNA) where: Base-Base interactions energy: -138.297 where: short stacking energy: -82.739 Base-Backbone interact. energy: -0.670 local terms energy: -101.035497 where: bonds (distance) C4'-P energy: -20.428 bonds (distance) P-C4' energy: -27.025 flat angles C4'-P-C4' energy: -21.675 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -12.765 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: 157 Temperature: 1.350000 Total energy: -248.331789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.331789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.331789 (E_RNA) where: Base-Base interactions energy: -149.610 where: short stacking energy: -59.714 Base-Backbone interact. energy: -0.525 local terms energy: -98.196642 where: bonds (distance) C4'-P energy: -21.411 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -24.456 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -13.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -522.916476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.916476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.916476 (E_RNA) where: Base-Base interactions energy: -361.997 where: short stacking energy: -162.138 Base-Backbone interact. energy: -0.259 local terms energy: -160.660177 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -44.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -510.300449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.300449 (E_RNA) where: Base-Base interactions energy: -345.015 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.518 local terms energy: -164.767471 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -26.159 tors. eta vs tors. theta energy: -45.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -451.696010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.696010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.696010 (E_RNA) where: Base-Base interactions energy: -317.377 where: short stacking energy: -141.868 Base-Backbone interact. energy: 3.915 local terms energy: -138.234179 where: bonds (distance) C4'-P energy: -29.305 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -17.145 tors. eta vs tors. theta energy: -33.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -459.348117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.348117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.348117 (E_RNA) where: Base-Base interactions energy: -317.430 where: short stacking energy: -146.197 Base-Backbone interact. energy: -0.206 local terms energy: -141.712325 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.152 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -42.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -416.020741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.020741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.020741 (E_RNA) where: Base-Base interactions energy: -273.082 where: short stacking energy: -137.871 Base-Backbone interact. energy: -0.400 local terms energy: -142.539493 where: bonds (distance) C4'-P energy: -29.704 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -389.137000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.137000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.137000 (E_RNA) where: Base-Base interactions energy: -262.718 where: short stacking energy: -111.474 Base-Backbone interact. energy: -0.416 local terms energy: -126.003067 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.353 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -19.866 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: 7, replica: 9 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -324.564758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.564758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.564758 (E_RNA) where: Base-Base interactions energy: -211.684 where: short stacking energy: -103.654 Base-Backbone interact. energy: -0.591 local terms energy: -112.289636 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -23.110 flat angles C4'-P-C4' energy: -22.515 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -19.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -337.130750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.130750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.130750 (E_RNA) where: Base-Base interactions energy: -219.128 where: short stacking energy: -103.529 Base-Backbone interact. energy: 0.467 local terms energy: -118.469825 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -21.569 tors. eta vs tors. theta energy: -22.374 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: 9, replica: 1 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -259.985783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.985783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.985783 (E_RNA) where: Base-Base interactions energy: -151.214 where: short stacking energy: -66.779 Base-Backbone interact. energy: -1.144 local terms energy: -107.628299 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -12.900 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: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -212.775088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.775088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.775088 (E_RNA) where: Base-Base interactions energy: -129.836 where: short stacking energy: -65.612 Base-Backbone interact. energy: -1.974 local terms energy: -80.964685 where: bonds (distance) C4'-P energy: -17.153 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -16.840 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -3.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -523.521456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.521456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.521456 (E_RNA) where: Base-Base interactions energy: -366.919 where: short stacking energy: -161.673 Base-Backbone interact. energy: -1.932 local terms energy: -154.669592 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -43.244 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: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -521.496981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.496981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.496981 (E_RNA) where: Base-Base interactions energy: -371.717 where: short stacking energy: -156.852 Base-Backbone interact. energy: -1.490 local terms energy: -148.289951 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -42.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -462.517226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.517226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.517226 (E_RNA) where: Base-Base interactions energy: -317.326 where: short stacking energy: -135.574 Base-Backbone interact. energy: -0.428 local terms energy: -144.763484 where: bonds (distance) C4'-P energy: -26.275 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -39.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -473.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.796297 (E_RNA) where: Base-Base interactions energy: -318.810 where: short stacking energy: -141.446 Base-Backbone interact. energy: 0.840 local terms energy: -155.826496 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -32.986 flat angles P-C4'-P energy: -15.461 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: 10 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -410.583792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.583792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.583792 (E_RNA) where: Base-Base interactions energy: -275.142 where: short stacking energy: -135.593 Base-Backbone interact. energy: 1.141 local terms energy: -136.582155 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -27.268 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -38.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -375.066689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.066689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.066689 (E_RNA) where: Base-Base interactions energy: -247.940 where: short stacking energy: -122.138 Base-Backbone interact. energy: -0.320 local terms energy: -126.806058 where: bonds (distance) C4'-P energy: -33.076 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -12.558 tors. eta vs tors. theta energy: -32.218 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: 9 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -388.856047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.856047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.856047 (E_RNA) where: Base-Base interactions energy: -253.197 where: short stacking energy: -115.253 Base-Backbone interact. energy: -2.200 local terms energy: -133.459017 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -22.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -358.209048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.209048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.209048 (E_RNA) where: Base-Base interactions energy: -229.680 where: short stacking energy: -99.868 Base-Backbone interact. energy: -0.817 local terms energy: -127.711540 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -33.464 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -19.930 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: 1 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -275.977805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.977805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.977805 (E_RNA) where: Base-Base interactions energy: -156.750 where: short stacking energy: -85.099 Base-Backbone interact. energy: -0.527 local terms energy: -118.701370 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.601 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -20.090 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -207.776159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776159 (E_RNA) where: Base-Base interactions energy: -128.930 where: short stacking energy: -68.127 Base-Backbone interact. energy: 0.145 local terms energy: -78.991311 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -25.167 flat angles C4'-P-C4' energy: -17.506 flat angles P-C4'-P energy: -10.096 tors. eta vs tors. theta energy: -3.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -531.099160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.099160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.099160 (E_RNA) where: Base-Base interactions energy: -368.038 where: short stacking energy: -161.092 Base-Backbone interact. energy: -1.055 local terms energy: -162.005713 where: bonds (distance) C4'-P energy: -30.328 bonds (distance) P-C4' energy: -29.546 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -44.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -506.670069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.670069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.670069 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -153.787 Base-Backbone interact. energy: -0.280 local terms energy: -147.584059 where: bonds (distance) C4'-P energy: -30.717 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -33.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -482.925045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.925045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.925045 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -161.278 Base-Backbone interact. energy: -0.322 local terms energy: -141.187810 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -32.849 flat angles P-C4'-P energy: -11.762 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: 8 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -460.181367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.181367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.181367 (E_RNA) where: Base-Base interactions energy: -318.969 where: short stacking energy: -141.070 Base-Backbone interact. energy: 0.375 local terms energy: -141.587815 where: bonds (distance) C4'-P energy: -28.985 bonds (distance) P-C4' energy: -25.670 flat angles C4'-P-C4' energy: -26.749 flat angles P-C4'-P energy: -16.395 tors. eta vs tors. theta energy: -43.788 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -426.480657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.480657 (E_RNA) where: Base-Base interactions energy: -283.800 where: short stacking energy: -129.387 Base-Backbone interact. energy: -1.099 local terms energy: -141.581860 where: bonds (distance) C4'-P energy: -25.797 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -34.636 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -34.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -396.872790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.872790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.872790 (E_RNA) where: Base-Base interactions energy: -267.009 where: short stacking energy: -137.064 Base-Backbone interact. energy: -0.946 local terms energy: -128.917597 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -28.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -371.375510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.375510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.375510 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -111.425 Base-Backbone interact. energy: -1.141 local terms energy: -124.818650 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -23.553 flat angles P-C4'-P energy: -16.860 tors. eta vs tors. theta energy: -30.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -321.037862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.037862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.037862 (E_RNA) where: Base-Base interactions energy: -205.253 where: short stacking energy: -80.766 Base-Backbone interact. energy: 2.226 local terms energy: -118.011341 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -26.831 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -19.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -267.541555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.541555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.541555 (E_RNA) where: Base-Base interactions energy: -168.904 where: short stacking energy: -78.660 Base-Backbone interact. energy: -0.492 local terms energy: -98.146493 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -21.050 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -13.164 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -216.641497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.641497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.641497 (E_RNA) where: Base-Base interactions energy: -117.721 where: short stacking energy: -56.551 Base-Backbone interact. energy: -0.441 local terms energy: -98.479417 where: bonds (distance) C4'-P energy: -28.077 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -25.398 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -5.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -539.797413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.797413 (E_RNA) where: Base-Base interactions energy: -377.456 where: short stacking energy: -158.217 Base-Backbone interact. energy: -0.269 local terms energy: -162.072611 where: bonds (distance) C4'-P energy: -31.096 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -37.382 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -47.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -513.662991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.662991 (E_RNA) where: Base-Base interactions energy: -368.112 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.492 local terms energy: -145.058102 where: bonds (distance) C4'-P energy: -25.209 bonds (distance) P-C4' energy: -28.729 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -37.621 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: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -442.531491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.531491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531491 (E_RNA) where: Base-Base interactions energy: -312.390 where: short stacking energy: -143.997 Base-Backbone interact. energy: -0.789 local terms energy: -129.352520 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -12.216 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -455.429893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.429893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.429893 (E_RNA) where: Base-Base interactions energy: -312.514 where: short stacking energy: -151.794 Base-Backbone interact. energy: -1.529 local terms energy: -141.386570 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -24.774 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -18.053 tors. eta vs tors. theta energy: -41.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -369.777281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.777281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.777281 (E_RNA) where: Base-Base interactions energy: -252.646 where: short stacking energy: -114.381 Base-Backbone interact. energy: -0.211 local terms energy: -116.920581 where: bonds (distance) C4'-P energy: -21.932 bonds (distance) P-C4' energy: -21.865 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -16.684 tors. eta vs tors. theta energy: -25.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -387.194180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.194180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.194180 (E_RNA) where: Base-Base interactions energy: -256.458 where: short stacking energy: -116.438 Base-Backbone interact. energy: -0.743 local terms energy: -129.993850 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -25.943 flat angles C4'-P-C4' energy: -28.011 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -342.113154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.113154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.113154 (E_RNA) where: Base-Base interactions energy: -222.072 where: short stacking energy: -105.019 Base-Backbone interact. energy: 0.040 local terms energy: -120.080955 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -24.394 flat angles P-C4'-P energy: -16.927 tors. eta vs tors. theta energy: -27.307 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -315.093714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.093714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.093714 (E_RNA) where: Base-Base interactions energy: -195.329 where: short stacking energy: -90.876 Base-Backbone interact. energy: -0.036 local terms energy: -119.729018 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -25.157 tors. eta vs tors. theta energy: -19.165 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: 1 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -249.405159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.405159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.405159 (E_RNA) where: Base-Base interactions energy: -154.790 where: short stacking energy: -73.969 Base-Backbone interact. energy: 0.833 local terms energy: -95.448157 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -11.947 tors. eta vs tors. theta energy: -8.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -243.372926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.372926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.372926 (E_RNA) where: Base-Base interactions energy: -138.493 where: short stacking energy: -73.928 Base-Backbone interact. energy: 0.487 local terms energy: -105.366231 where: bonds (distance) C4'-P energy: -26.749 bonds (distance) P-C4' energy: -26.384 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -13.667 tors. eta vs tors. theta energy: -11.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -530.343621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.343621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.343621 (E_RNA) where: Base-Base interactions energy: -372.079 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.270 local terms energy: -157.994667 where: bonds (distance) C4'-P energy: -32.286 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -24.434 tors. eta vs tors. theta energy: -40.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -520.430881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.430881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.430881 (E_RNA) where: Base-Base interactions energy: -372.265 where: short stacking energy: -160.171 Base-Backbone interact. energy: -0.689 local terms energy: -147.476371 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -35.505 flat angles P-C4'-P energy: -21.727 tors. eta vs tors. theta energy: -40.670 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: 8 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -470.633534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.633534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.633534 (E_RNA) where: Base-Base interactions energy: -317.760 where: short stacking energy: -159.132 Base-Backbone interact. energy: 0.557 local terms energy: -153.430320 where: bonds (distance) C4'-P energy: -26.222 bonds (distance) P-C4' energy: -30.824 flat angles C4'-P-C4' energy: -35.059 flat angles P-C4'-P energy: -16.386 tors. eta vs tors. theta energy: -44.939 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: 4 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -462.457387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.457387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.457387 (E_RNA) where: Base-Base interactions energy: -305.046 where: short stacking energy: -142.649 Base-Backbone interact. energy: -0.722 local terms energy: -156.689124 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -46.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -403.022346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.022346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.022346 (E_RNA) where: Base-Base interactions energy: -267.472 where: short stacking energy: -126.400 Base-Backbone interact. energy: 0.835 local terms energy: -136.385917 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -18.118 tors. eta vs tors. theta energy: -31.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -373.899494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.899494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.899494 (E_RNA) where: Base-Base interactions energy: -242.594 where: short stacking energy: -123.047 Base-Backbone interact. energy: -0.156 local terms energy: -131.149485 where: bonds (distance) C4'-P energy: -29.999 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -336.766449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.766449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.766449 (E_RNA) where: Base-Base interactions energy: -220.188 where: short stacking energy: -96.501 Base-Backbone interact. energy: -0.574 local terms energy: -116.004158 where: bonds (distance) C4'-P energy: -32.355 bonds (distance) P-C4' energy: -21.868 flat angles C4'-P-C4' energy: -29.122 flat angles P-C4'-P energy: -11.254 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: 8, replica: 9 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -319.923671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.923671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.923671 (E_RNA) where: Base-Base interactions energy: -208.740 where: short stacking energy: -94.078 Base-Backbone interact. energy: 0.592 local terms energy: -111.775723 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -23.068 flat angles P-C4'-P energy: -15.042 tors. eta vs tors. theta energy: -20.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -309.101439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.101439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.101439 (E_RNA) where: Base-Base interactions energy: -194.714 where: short stacking energy: -96.359 Base-Backbone interact. energy: -0.541 local terms energy: -113.846126 where: bonds (distance) C4'-P energy: -24.138 bonds (distance) P-C4' energy: -28.808 flat angles C4'-P-C4' energy: -20.183 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -20.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -238.703844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.703844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.703844 (E_RNA) where: Base-Base interactions energy: -134.643 where: short stacking energy: -75.226 Base-Backbone interact. energy: -0.167 local terms energy: -103.894256 where: bonds (distance) C4'-P energy: -33.844 bonds (distance) P-C4' energy: -17.331 flat angles C4'-P-C4' energy: -17.690 flat angles P-C4'-P energy: -21.865 tors. eta vs tors. theta energy: -13.165 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: 1, replica: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -513.162241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.162241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.162241 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -137.192 Base-Backbone interact. energy: -1.777 local terms energy: -141.883010 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -33.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -523.743564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.743564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.743564 (E_RNA) where: Base-Base interactions energy: -373.237 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.206 local terms energy: -150.300876 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -28.672 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -455.073040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.073040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.073040 (E_RNA) where: Base-Base interactions energy: -301.458 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.056 local terms energy: -153.559241 where: bonds (distance) C4'-P energy: -33.057 bonds (distance) P-C4' energy: -32.692 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -38.319 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: 163 Temperature: 1.050000 Total energy: -494.070777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.070777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.070777 (E_RNA) where: Base-Base interactions energy: -335.719 where: short stacking energy: -152.835 Base-Backbone interact. energy: -0.762 local terms energy: -157.590466 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -32.757 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -42.887 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -405.403920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.403920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.403920 (E_RNA) where: Base-Base interactions energy: -268.035 where: short stacking energy: -120.844 Base-Backbone interact. energy: -0.226 local terms energy: -137.142591 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -27.199 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -29.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -366.775592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.775592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.775592 (E_RNA) where: Base-Base interactions energy: -251.528 where: short stacking energy: -124.424 Base-Backbone interact. energy: -0.421 local terms energy: -114.826428 where: bonds (distance) C4'-P energy: -15.994 bonds (distance) P-C4' energy: -23.224 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -28.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -374.820744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.820744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.820744 (E_RNA) where: Base-Base interactions energy: -251.824 where: short stacking energy: -113.779 Base-Backbone interact. energy: -0.606 local terms energy: -122.390435 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -27.503 flat angles P-C4'-P energy: -16.041 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -344.553052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.553052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.553052 (E_RNA) where: Base-Base interactions energy: -220.278 where: short stacking energy: -107.656 Base-Backbone interact. energy: 0.152 local terms energy: -124.426917 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -27.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -269.221786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.221786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.221786 (E_RNA) where: Base-Base interactions energy: -155.045 where: short stacking energy: -88.145 Base-Backbone interact. energy: -0.702 local terms energy: -113.474997 where: bonds (distance) C4'-P energy: -21.344 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -12.773 tors. eta vs tors. theta energy: -17.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -248.812143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.812143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.812143 (E_RNA) where: Base-Base interactions energy: -158.763 where: short stacking energy: -84.083 Base-Backbone interact. energy: -0.199 local terms energy: -89.849851 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.196 flat angles C4'-P-C4' energy: -19.625 flat angles P-C4'-P energy: -18.566 tors. eta vs tors. theta energy: -9.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -532.412292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.412292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.412292 (E_RNA) where: Base-Base interactions energy: -374.007 where: short stacking energy: -164.378 Base-Backbone interact. energy: 1.019 local terms energy: -159.424339 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -23.871 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: 2, replica: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -504.004416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.004416 (E_RNA) where: Base-Base interactions energy: -353.129 where: short stacking energy: -142.255 Base-Backbone interact. energy: -0.246 local terms energy: -150.628912 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -495.313729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.313729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.313729 (E_RNA) where: Base-Base interactions energy: -333.151 where: short stacking energy: -150.383 Base-Backbone interact. energy: -0.748 local terms energy: -161.415304 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -32.978 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -43.835 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: 8 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -420.994309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.994309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.994309 (E_RNA) where: Base-Base interactions energy: -294.111 where: short stacking energy: -136.217 Base-Backbone interact. energy: -0.129 local terms energy: -126.753771 where: bonds (distance) C4'-P energy: -13.325 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -37.224 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: 5 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -400.900619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.900619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.900619 (E_RNA) where: Base-Base interactions energy: -263.516 where: short stacking energy: -113.754 Base-Backbone interact. energy: -0.411 local terms energy: -136.973698 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -31.197 flat angles C4'-P-C4' energy: -29.327 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -34.021 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: 10 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -366.072166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.072166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072166 (E_RNA) where: Base-Base interactions energy: -247.566 where: short stacking energy: -116.024 Base-Backbone interact. energy: 0.152 local terms energy: -118.657958 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -16.414 tors. eta vs tors. theta energy: -28.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -387.436000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.436000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.436000 (E_RNA) where: Base-Base interactions energy: -258.367 where: short stacking energy: -131.532 Base-Backbone interact. energy: -0.133 local terms energy: -128.936708 where: bonds (distance) C4'-P energy: -21.142 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -16.942 tors. eta vs tors. theta energy: -29.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -307.555541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.555541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.555541 (E_RNA) where: Base-Base interactions energy: -183.825 where: short stacking energy: -94.452 Base-Backbone interact. energy: -0.189 local terms energy: -123.541531 where: bonds (distance) C4'-P energy: -31.286 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -26.112 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -15.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -267.927524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.927524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.927524 (E_RNA) where: Base-Base interactions energy: -156.900 where: short stacking energy: -83.319 Base-Backbone interact. energy: -0.390 local terms energy: -110.637014 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -17.565 flat angles P-C4'-P energy: -18.610 tors. eta vs tors. theta energy: -18.871 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: 2 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -238.084464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.084464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.084464 (E_RNA) where: Base-Base interactions energy: -136.677 where: short stacking energy: -65.117 Base-Backbone interact. energy: -1.115 local terms energy: -100.291903 where: bonds (distance) C4'-P energy: -17.612 bonds (distance) P-C4' energy: -30.181 flat angles C4'-P-C4' energy: -25.075 flat angles P-C4'-P energy: -15.101 tors. eta vs tors. theta energy: -12.323 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: 3 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -536.883986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.883986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.883986 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -158.300 Base-Backbone interact. energy: -1.353 local terms energy: -161.988145 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -33.092 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -44.267 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: 4 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -500.048485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.048485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.048485 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -153.456 Base-Backbone interact. energy: -0.195 local terms energy: -160.563898 where: bonds (distance) C4'-P energy: -28.018 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -50.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -505.199568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.199568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199568 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.199 local terms energy: -147.137711 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -24.308 flat angles P-C4'-P energy: -25.395 tors. eta vs tors. theta energy: -37.336 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: 4, replica: 8 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -433.078400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.078400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.078400 (E_RNA) where: Base-Base interactions energy: -293.624 where: short stacking energy: -124.587 Base-Backbone interact. energy: 1.697 local terms energy: -141.151356 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -33.203 flat angles P-C4'-P energy: -23.924 tors. eta vs tors. theta energy: -30.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -389.560004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.560004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.560004 (E_RNA) where: Base-Base interactions energy: -262.413 where: short stacking energy: -108.478 Base-Backbone interact. energy: -2.010 local terms energy: -125.136511 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -29.381 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -31.111 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: 7 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -398.331286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.331286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.331286 (E_RNA) where: Base-Base interactions energy: -280.931 where: short stacking energy: -134.220 Base-Backbone interact. energy: -0.323 local terms energy: -117.077232 where: bonds (distance) C4'-P energy: -23.337 bonds (distance) P-C4' energy: -16.982 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.287 tors. eta vs tors. theta energy: -31.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -371.961175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.961175 (E_RNA) where: Base-Base interactions energy: -263.784 where: short stacking energy: -114.757 Base-Backbone interact. energy: -0.253 local terms energy: -107.923660 where: bonds (distance) C4'-P energy: -26.812 bonds (distance) P-C4' energy: -29.556 flat angles C4'-P-C4' energy: -21.262 flat angles P-C4'-P energy: -11.606 tors. eta vs tors. theta energy: -18.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -297.568643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.568643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.568643 (E_RNA) where: Base-Base interactions energy: -187.832 where: short stacking energy: -109.275 Base-Backbone interact. energy: -0.068 local terms energy: -109.668700 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -8.118 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: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -288.135312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.135312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.135312 (E_RNA) where: Base-Base interactions energy: -175.644 where: short stacking energy: -91.450 Base-Backbone interact. energy: -0.764 local terms energy: -111.726755 where: bonds (distance) C4'-P energy: -20.467 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -19.112 tors. eta vs tors. theta energy: -20.506 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: 2 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -220.094869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.094869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.094869 (E_RNA) where: Base-Base interactions energy: -125.403 where: short stacking energy: -62.598 Base-Backbone interact. energy: -0.899 local terms energy: -93.793350 where: bonds (distance) C4'-P energy: -20.809 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -17.661 flat angles P-C4'-P energy: -16.097 tors. eta vs tors. theta energy: -10.003 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: 3 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -532.103921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.103921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.103921 (E_RNA) where: Base-Base interactions energy: -366.166 where: short stacking energy: -152.497 Base-Backbone interact. energy: -1.450 local terms energy: -164.487867 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -30.862 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -27.878 tors. eta vs tors. theta energy: -43.127 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: 4 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -498.896432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.896432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.896432 (E_RNA) where: Base-Base interactions energy: -349.822 where: short stacking energy: -154.601 Base-Backbone interact. energy: -1.192 local terms energy: -147.882456 where: bonds (distance) C4'-P energy: -25.996 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -506.528350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.528350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.528350 (E_RNA) where: Base-Base interactions energy: -363.229 where: short stacking energy: -150.122 Base-Backbone interact. energy: -0.563 local terms energy: -142.736294 where: bonds (distance) C4'-P energy: -30.627 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -24.798 tors. eta vs tors. theta energy: -38.636 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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -429.726769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.726769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.726769 (E_RNA) where: Base-Base interactions energy: -286.281 where: short stacking energy: -132.424 Base-Backbone interact. energy: -0.249 local terms energy: -143.197576 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -429.712371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.712371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.712371 (E_RNA) where: Base-Base interactions energy: -286.877 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.158 local terms energy: -142.676764 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -26.416 flat angles C4'-P-C4' energy: -34.519 flat angles P-C4'-P energy: -19.343 tors. eta vs tors. theta energy: -35.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -385.090932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090932 (E_RNA) where: Base-Base interactions energy: -253.233 where: short stacking energy: -94.416 Base-Backbone interact. energy: -0.971 local terms energy: -130.886776 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -30.282 flat angles C4'-P-C4' energy: -25.927 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -20.462 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: 166 Temperature: 1.200000 Total energy: -363.454278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.454278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.454278 (E_RNA) where: Base-Base interactions energy: -235.164 where: short stacking energy: -109.896 Base-Backbone interact. energy: 0.948 local terms energy: -129.237678 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -32.634 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -26.885 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: 9 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -291.683602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.683602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.683602 (E_RNA) where: Base-Base interactions energy: -186.715 where: short stacking energy: -78.734 Base-Backbone interact. energy: -0.370 local terms energy: -104.598292 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -21.056 tors. eta vs tors. theta energy: -8.924 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: 2 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -245.906225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.906225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.906225 (E_RNA) where: Base-Base interactions energy: -141.039 where: short stacking energy: -72.119 Base-Backbone interact. energy: 0.045 local terms energy: -104.912313 where: bonds (distance) C4'-P energy: -17.505 bonds (distance) P-C4' energy: -23.445 flat angles C4'-P-C4' energy: -26.030 flat angles P-C4'-P energy: -17.522 tors. eta vs tors. theta energy: -20.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -244.815543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.815543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.815543 (E_RNA) where: Base-Base interactions energy: -149.576 where: short stacking energy: -80.149 Base-Backbone interact. energy: -0.672 local terms energy: -94.568073 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -26.298 flat angles C4'-P-C4' energy: -20.417 flat angles P-C4'-P energy: -11.692 tors. eta vs tors. theta energy: -13.560 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: 3 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -529.254978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.254978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.254978 (E_RNA) where: Base-Base interactions energy: -379.678 where: short stacking energy: -161.790 Base-Backbone interact. energy: -0.732 local terms energy: -148.845719 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: -47.308 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: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -488.241589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.241589 (E_RNA) where: Base-Base interactions energy: -330.794 where: short stacking energy: -147.128 Base-Backbone interact. energy: -0.770 local terms energy: -156.678248 where: bonds (distance) C4'-P energy: -34.680 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -34.294 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -41.289 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: 6 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -521.873906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.873906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.873906 (E_RNA) where: Base-Base interactions energy: -369.342 where: short stacking energy: -138.046 Base-Backbone interact. energy: -0.550 local terms energy: -151.981951 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -35.987 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -35.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -443.112724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.112724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.112724 (E_RNA) where: Base-Base interactions energy: -296.074 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.670 local terms energy: -146.367949 where: bonds (distance) C4'-P energy: -32.404 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -12.258 tors. eta vs tors. theta energy: -44.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -423.268079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.268079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.268079 (E_RNA) where: Base-Base interactions energy: -289.862 where: short stacking energy: -136.202 Base-Backbone interact. energy: -0.147 local terms energy: -133.259265 where: bonds (distance) C4'-P energy: -22.461 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -25.263 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -35.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -386.027438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.027438 (E_RNA) where: Base-Base interactions energy: -251.946 where: short stacking energy: -125.188 Base-Backbone interact. energy: 1.262 local terms energy: -135.343692 where: bonds (distance) C4'-P energy: -19.863 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -21.607 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -379.145186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.145186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.145186 (E_RNA) where: Base-Base interactions energy: -263.022 where: short stacking energy: -122.466 Base-Backbone interact. energy: -0.224 local terms energy: -115.898842 where: bonds (distance) C4'-P energy: -21.156 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -16.053 tors. eta vs tors. theta energy: -28.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -352.161154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.161154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.161154 (E_RNA) where: Base-Base interactions energy: -228.562 where: short stacking energy: -109.870 Base-Backbone interact. energy: -0.336 local terms energy: -123.262403 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -24.729 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -28.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -248.657509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.657509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.657509 (E_RNA) where: Base-Base interactions energy: -144.414 where: short stacking energy: -82.268 Base-Backbone interact. energy: -0.283 local terms energy: -103.959742 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -13.111 tors. eta vs tors. theta energy: -7.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -225.797991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.797991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.797991 (E_RNA) where: Base-Base interactions energy: -136.159 where: short stacking energy: -74.903 Base-Backbone interact. energy: 0.739 local terms energy: -90.378085 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -20.753 flat angles P-C4'-P energy: -10.761 tors. eta vs tors. theta energy: -7.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -526.292361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.292361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.292361 (E_RNA) where: Base-Base interactions energy: -354.366 where: short stacking energy: -155.499 Base-Backbone interact. energy: -0.925 local terms energy: -171.001545 where: bonds (distance) C4'-P energy: -33.523 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -32.534 flat angles P-C4'-P energy: -23.687 tors. eta vs tors. theta energy: -46.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -493.112728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.112728 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -154.990 Base-Backbone interact. energy: -0.608 local terms energy: -151.054347 where: bonds (distance) C4'-P energy: -25.651 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -20.455 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -514.403902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.403902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.403902 (E_RNA) where: Base-Base interactions energy: -361.363 where: short stacking energy: -145.474 Base-Backbone interact. energy: -1.364 local terms energy: -151.676901 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -43.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -429.005902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.005902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.005902 (E_RNA) where: Base-Base interactions energy: -296.668 where: short stacking energy: -130.908 Base-Backbone interact. energy: -0.316 local terms energy: -132.022040 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -20.595 flat angles C4'-P-C4' energy: -31.273 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -387.075082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.075082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.075082 (E_RNA) where: Base-Base interactions energy: -258.848 where: short stacking energy: -120.193 Base-Backbone interact. energy: -0.291 local terms energy: -127.935964 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -22.862 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -32.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -457.328256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.328256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.328256 (E_RNA) where: Base-Base interactions energy: -307.626 where: short stacking energy: -147.375 Base-Backbone interact. energy: -0.226 local terms energy: -149.476624 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -21.419 tors. eta vs tors. theta energy: -43.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -365.507288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.507288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.507288 (E_RNA) where: Base-Base interactions energy: -243.683 where: short stacking energy: -125.043 Base-Backbone interact. energy: -1.014 local terms energy: -120.810488 where: bonds (distance) C4'-P energy: -17.633 bonds (distance) P-C4' energy: -23.401 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -30.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -342.932942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.932942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.932942 (E_RNA) where: Base-Base interactions energy: -225.546 where: short stacking energy: -101.618 Base-Backbone interact. energy: -0.149 local terms energy: -117.237422 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -23.293 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -15.269 tors. eta vs tors. theta energy: -26.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -263.611671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.611671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.611671 (E_RNA) where: Base-Base interactions energy: -160.808 where: short stacking energy: -65.031 Base-Backbone interact. energy: -0.505 local terms energy: -102.298518 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -23.470 flat angles P-C4'-P energy: -14.269 tors. eta vs tors. theta energy: -15.473 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: 1 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -259.494704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.494704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.494704 (E_RNA) where: Base-Base interactions energy: -140.035 where: short stacking energy: -78.700 Base-Backbone interact. energy: 0.462 local terms energy: -119.921457 where: bonds (distance) C4'-P energy: -31.755 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -22.959 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -17.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -529.816955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.816955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.816955 (E_RNA) where: Base-Base interactions energy: -362.771 where: short stacking energy: -159.419 Base-Backbone interact. energy: -0.328 local terms energy: -166.718000 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -33.598 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.738 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: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -524.774403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.774403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.774403 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -150.743 Base-Backbone interact. energy: -1.051 local terms energy: -155.277662 where: bonds (distance) C4'-P energy: -29.682 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -35.589 flat angles P-C4'-P energy: -20.506 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: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -488.580807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.580807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.580807 (E_RNA) where: Base-Base interactions energy: -341.556 where: short stacking energy: -144.717 Base-Backbone interact. energy: 0.398 local terms energy: -147.423470 where: bonds (distance) C4'-P energy: -33.182 bonds (distance) P-C4' energy: -30.263 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -15.850 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -429.873228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.873228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.873228 (E_RNA) where: Base-Base interactions energy: -282.736 where: short stacking energy: -140.484 Base-Backbone interact. energy: -1.111 local terms energy: -146.027081 where: bonds (distance) C4'-P energy: -30.558 bonds (distance) P-C4' energy: -26.455 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -39.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -391.340475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.340475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.340475 (E_RNA) where: Base-Base interactions energy: -266.588 where: short stacking energy: -111.244 Base-Backbone interact. energy: -0.620 local terms energy: -124.133097 where: bonds (distance) C4'-P energy: -35.559 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -12.446 tors. eta vs tors. theta energy: -24.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -448.575434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.575434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.575434 (E_RNA) where: Base-Base interactions energy: -295.621 where: short stacking energy: -143.092 Base-Backbone interact. energy: -0.515 local terms energy: -152.438994 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -29.349 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -41.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -347.086698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.086698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.086698 (E_RNA) where: Base-Base interactions energy: -215.870 where: short stacking energy: -98.700 Base-Backbone interact. energy: -0.303 local terms energy: -130.914437 where: bonds (distance) C4'-P energy: -24.879 bonds (distance) P-C4' energy: -34.441 flat angles C4'-P-C4' energy: -26.558 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -20.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -301.121762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.121762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.121762 (E_RNA) where: Base-Base interactions energy: -186.429 where: short stacking energy: -85.616 Base-Backbone interact. energy: -1.156 local terms energy: -113.536328 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -16.109 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -18.153 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: 9 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -302.502446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.502446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.502446 (E_RNA) where: Base-Base interactions energy: -195.288 where: short stacking energy: -88.185 Base-Backbone interact. energy: -0.509 local terms energy: -106.705585 where: bonds (distance) C4'-P energy: -25.685 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -16.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -263.941052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.941052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.941052 (E_RNA) where: Base-Base interactions energy: -163.073 where: short stacking energy: -83.935 Base-Backbone interact. energy: -0.132 local terms energy: -100.735980 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -22.904 flat angles C4'-P-C4' energy: -16.463 flat angles P-C4'-P energy: -18.937 tors. eta vs tors. theta energy: -18.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -532.632210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.632210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.632210 (E_RNA) where: Base-Base interactions energy: -368.597 where: short stacking energy: -163.992 Base-Backbone interact. energy: -0.544 local terms energy: -163.492087 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -32.628 flat angles C4'-P-C4' energy: -37.574 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -47.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -518.857946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.857946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.857946 (E_RNA) where: Base-Base interactions energy: -365.381 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.336 local terms energy: -153.140203 where: bonds (distance) C4'-P energy: -29.959 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -34.253 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -37.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -496.184754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.184754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.184754 (E_RNA) where: Base-Base interactions energy: -342.847 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.172 local terms energy: -153.165918 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -35.445 flat angles C4'-P-C4' energy: -29.503 flat angles P-C4'-P energy: -23.456 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -429.654172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.654172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.654172 (E_RNA) where: Base-Base interactions energy: -286.624 where: short stacking energy: -134.043 Base-Backbone interact. energy: -0.066 local terms energy: -142.965069 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -28.677 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -20.288 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: 5, replica: 10 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -400.744390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.744390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.744390 (E_RNA) where: Base-Base interactions energy: -265.094 where: short stacking energy: -119.278 Base-Backbone interact. energy: -0.261 local terms energy: -135.389275 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.801 flat angles P-C4'-P energy: -17.630 tors. eta vs tors. theta energy: -35.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -442.800330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.800330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.800330 (E_RNA) where: Base-Base interactions energy: -297.777 where: short stacking energy: -132.812 Base-Backbone interact. energy: -0.714 local terms energy: -144.308827 where: bonds (distance) C4'-P energy: -15.164 bonds (distance) P-C4' energy: -32.207 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -23.911 tors. eta vs tors. theta energy: -41.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -335.322840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.322840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.322840 (E_RNA) where: Base-Base interactions energy: -222.363 where: short stacking energy: -93.141 Base-Backbone interact. energy: 0.132 local terms energy: -113.091215 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -16.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -334.931891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.931891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.931891 (E_RNA) where: Base-Base interactions energy: -227.371 where: short stacking energy: -107.387 Base-Backbone interact. energy: -0.248 local terms energy: -107.313349 where: bonds (distance) C4'-P energy: -14.499 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -14.956 tors. eta vs tors. theta energy: -27.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -255.546556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.546556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.546556 (E_RNA) where: Base-Base interactions energy: -160.174 where: short stacking energy: -65.365 Base-Backbone interact. energy: -1.436 local terms energy: -93.936546 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -30.336 flat angles C4'-P-C4' energy: -23.634 flat angles P-C4'-P energy: -6.503 tors. eta vs tors. theta energy: -12.064 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: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -307.260666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.260666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.260666 (E_RNA) where: Base-Base interactions energy: -200.297 where: short stacking energy: -78.956 Base-Backbone interact. energy: -0.569 local terms energy: -106.393916 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -21.650 flat angles C4'-P-C4' energy: -19.306 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -21.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -538.614222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.614222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.614222 (E_RNA) where: Base-Base interactions energy: -371.156 where: short stacking energy: -157.051 Base-Backbone interact. energy: -1.154 local terms energy: -166.303826 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -35.847 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -46.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -495.591051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.591051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.591051 (E_RNA) where: Base-Base interactions energy: -345.591 where: short stacking energy: -148.285 Base-Backbone interact. energy: -0.738 local terms energy: -149.261986 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -43.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -518.791045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.791045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.791045 (E_RNA) where: Base-Base interactions energy: -370.740 where: short stacking energy: -148.152 Base-Backbone interact. energy: 1.328 local terms energy: -149.379664 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -430.881575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881575 (E_RNA) where: Base-Base interactions energy: -296.270 where: short stacking energy: -138.901 Base-Backbone interact. energy: -1.227 local terms energy: -133.383938 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -19.644 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.626 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: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -407.876461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.876461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.876461 (E_RNA) where: Base-Base interactions energy: -259.291 where: short stacking energy: -121.315 Base-Backbone interact. energy: -0.148 local terms energy: -148.437097 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -31.706 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -15.115 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: 7 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -416.781470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.781470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.781470 (E_RNA) where: Base-Base interactions energy: -283.755 where: short stacking energy: -129.660 Base-Backbone interact. energy: -0.428 local terms energy: -132.597990 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -32.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -355.841397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.841397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.841397 (E_RNA) where: Base-Base interactions energy: -232.820 where: short stacking energy: -116.776 Base-Backbone interact. energy: -0.275 local terms energy: -122.747102 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -25.977 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -24.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -343.011757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.011757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.011757 (E_RNA) where: Base-Base interactions energy: -229.808 where: short stacking energy: -107.422 Base-Backbone interact. energy: 0.732 local terms energy: -113.935044 where: bonds (distance) C4'-P energy: -26.887 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -25.476 flat angles P-C4'-P energy: -18.343 tors. eta vs tors. theta energy: -19.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -259.655343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.655343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.655343 (E_RNA) where: Base-Base interactions energy: -154.668 where: short stacking energy: -76.479 Base-Backbone interact. energy: -1.781 local terms energy: -103.206566 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -20.490 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -9.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -285.893843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.893843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.893843 (E_RNA) where: Base-Base interactions energy: -194.277 where: short stacking energy: -90.700 Base-Backbone interact. energy: -0.280 local terms energy: -91.336787 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -9.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -538.862834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.862834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.862834 (E_RNA) where: Base-Base interactions energy: -380.612 where: short stacking energy: -156.216 Base-Backbone interact. energy: -1.211 local terms energy: -157.040101 where: bonds (distance) C4'-P energy: -29.816 bonds (distance) P-C4' energy: -30.721 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -21.136 tors. eta vs tors. theta energy: -44.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -500.323367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.323367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.323367 (E_RNA) where: Base-Base interactions energy: -351.682 where: short stacking energy: -151.030 Base-Backbone interact. energy: -0.598 local terms energy: -148.043180 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -43.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -513.626644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.626644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.626644 (E_RNA) where: Base-Base interactions energy: -358.096 where: short stacking energy: -148.511 Base-Backbone interact. energy: -0.571 local terms energy: -154.959436 where: bonds (distance) C4'-P energy: -31.979 bonds (distance) P-C4' energy: -26.683 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -425.140007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.140007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.140007 (E_RNA) where: Base-Base interactions energy: -281.905 where: short stacking energy: -118.747 Base-Backbone interact. energy: -0.678 local terms energy: -142.556934 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -22.152 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: 5, replica: 7 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -427.191142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.191142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.191142 (E_RNA) where: Base-Base interactions energy: -297.910 where: short stacking energy: -134.703 Base-Backbone interact. energy: -1.159 local terms energy: -128.122186 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -27.308 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.388 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: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -388.629300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.629300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.629300 (E_RNA) where: Base-Base interactions energy: -260.025 where: short stacking energy: -128.981 Base-Backbone interact. energy: -0.338 local terms energy: -128.265544 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -24.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -331.699406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.699406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.699406 (E_RNA) where: Base-Base interactions energy: -205.637 where: short stacking energy: -98.497 Base-Backbone interact. energy: -1.058 local terms energy: -125.004859 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -16.855 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: 8, replica: 2 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -338.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.970453 (E_RNA) where: Base-Base interactions energy: -225.224 where: short stacking energy: -110.199 Base-Backbone interact. energy: -0.256 local terms energy: -113.490012 where: bonds (distance) C4'-P energy: -25.793 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -14.355 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -26.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -327.562975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.562975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.562975 (E_RNA) where: Base-Base interactions energy: -215.321 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.994 local terms energy: -111.248125 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -20.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -264.572117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.572117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.572117 (E_RNA) where: Base-Base interactions energy: -168.425 where: short stacking energy: -83.573 Base-Backbone interact. energy: 0.616 local terms energy: -96.763683 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -10.928 tors. eta vs tors. theta energy: -16.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -532.112287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.112287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.112287 (E_RNA) where: Base-Base interactions energy: -376.557 where: short stacking energy: -160.394 Base-Backbone interact. energy: -0.775 local terms energy: -154.780905 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -35.358 flat angles P-C4'-P energy: -17.329 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: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -519.483036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.483036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483036 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -143.963 Base-Backbone interact. energy: -1.315 local terms energy: -152.375669 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -37.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -496.715505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.715505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.715505 (E_RNA) where: Base-Base interactions energy: -337.668 where: short stacking energy: -146.781 Base-Backbone interact. energy: -1.218 local terms energy: -157.829798 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.098 tors. eta vs tors. theta energy: -46.372 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: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -458.281966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.281966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281966 (E_RNA) where: Base-Base interactions energy: -320.310 where: short stacking energy: -145.587 Base-Backbone interact. energy: -0.227 local terms energy: -137.745279 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -30.038 flat angles C4'-P-C4' energy: -32.283 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -415.080086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.080086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.080086 (E_RNA) where: Base-Base interactions energy: -282.904 where: short stacking energy: -131.513 Base-Backbone interact. energy: 1.182 local terms energy: -133.357907 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -18.106 tors. eta vs tors. theta energy: -31.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -388.048984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.048984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.048984 (E_RNA) where: Base-Base interactions energy: -262.670 where: short stacking energy: -119.988 Base-Backbone interact. energy: -0.434 local terms energy: -124.945155 where: bonds (distance) C4'-P energy: -27.255 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -13.533 tors. eta vs tors. theta energy: -30.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -356.650174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.650174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.650174 (E_RNA) where: Base-Base interactions energy: -223.087 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.192 local terms energy: -133.370828 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -28.711 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -23.637 tors. eta vs tors. theta energy: -30.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -335.976390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.976390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.976390 (E_RNA) where: Base-Base interactions energy: -220.549 where: short stacking energy: -101.989 Base-Backbone interact. energy: 0.053 local terms energy: -115.480518 where: bonds (distance) C4'-P energy: -24.087 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -22.449 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: 9 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -326.272872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.272872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.272872 (E_RNA) where: Base-Base interactions energy: -216.105 where: short stacking energy: -91.968 Base-Backbone interact. energy: 0.295 local terms energy: -110.463387 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -20.892 flat angles P-C4'-P energy: -24.838 tors. eta vs tors. theta energy: -16.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -231.832968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.832968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.832968 (E_RNA) where: Base-Base interactions energy: -138.422 where: short stacking energy: -69.663 Base-Backbone interact. energy: -0.183 local terms energy: -93.227761 where: bonds (distance) C4'-P energy: -28.505 bonds (distance) P-C4' energy: -19.521 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -6.238 tors. eta vs tors. theta energy: -8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -529.863432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.863432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.863432 (E_RNA) where: Base-Base interactions energy: -372.302 where: short stacking energy: -153.293 Base-Backbone interact. energy: -1.014 local terms energy: -156.547439 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -39.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -528.598722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.598722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.598722 (E_RNA) where: Base-Base interactions energy: -365.358 where: short stacking energy: -162.876 Base-Backbone interact. energy: -0.996 local terms energy: -162.244751 where: bonds (distance) C4'-P energy: -30.058 bonds (distance) P-C4' energy: -29.111 flat angles C4'-P-C4' energy: -34.419 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -46.079 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: 3, replica: 4 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -508.909391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.909391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.909391 (E_RNA) where: Base-Base interactions energy: -346.241 where: short stacking energy: -167.603 Base-Backbone interact. energy: -0.741 local terms energy: -161.927406 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -24.090 tors. eta vs tors. theta energy: -47.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -451.274606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.274606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.274606 (E_RNA) where: Base-Base interactions energy: -308.410 where: short stacking energy: -126.705 Base-Backbone interact. energy: -0.347 local terms energy: -142.517305 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.985 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -39.594 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: 5, replica: 10 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -398.722354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.722354 (E_RNA) where: Base-Base interactions energy: -259.931 where: short stacking energy: -126.274 Base-Backbone interact. energy: -0.496 local terms energy: -138.295388 where: bonds (distance) C4'-P energy: -24.584 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -401.157741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.157741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.157741 (E_RNA) where: Base-Base interactions energy: -260.987 where: short stacking energy: -127.897 Base-Backbone interact. energy: -0.203 local terms energy: -139.968587 where: bonds (distance) C4'-P energy: -30.738 bonds (distance) P-C4' energy: -27.903 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -33.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -352.971386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.971386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.971386 (E_RNA) where: Base-Base interactions energy: -227.309 where: short stacking energy: -116.544 Base-Backbone interact. energy: -0.110 local terms energy: -125.552583 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -25.739 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -27.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -347.276840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.276840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.276840 (E_RNA) where: Base-Base interactions energy: -214.923 where: short stacking energy: -114.625 Base-Backbone interact. energy: -0.177 local terms energy: -132.176819 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -26.163 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -33.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -299.282539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.282539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.282539 (E_RNA) where: Base-Base interactions energy: -195.086 where: short stacking energy: -84.410 Base-Backbone interact. energy: -2.334 local terms energy: -101.862355 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -28.289 flat angles C4'-P-C4' energy: -22.209 flat angles P-C4'-P energy: -13.995 tors. eta vs tors. theta energy: -9.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -229.523016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.523016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.523016 (E_RNA) where: Base-Base interactions energy: -126.423 where: short stacking energy: -76.136 Base-Backbone interact. energy: 0.869 local terms energy: -103.969170 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.913 flat angles C4'-P-C4' energy: -20.992 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -14.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -522.614424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.614424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.614424 (E_RNA) where: Base-Base interactions energy: -367.401 where: short stacking energy: -150.085 Base-Backbone interact. energy: -1.858 local terms energy: -153.355887 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -28.267 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -525.220063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.220063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.220063 (E_RNA) where: Base-Base interactions energy: -365.628 where: short stacking energy: -158.470 Base-Backbone interact. energy: -0.670 local terms energy: -158.922483 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -31.109 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -45.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -495.596792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.596792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.596792 (E_RNA) where: Base-Base interactions energy: -329.195 where: short stacking energy: -150.417 Base-Backbone interact. energy: -0.505 local terms energy: -165.897016 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -34.036 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -22.751 tors. eta vs tors. theta energy: -42.546 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: 7 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -461.968826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.968826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.968826 (E_RNA) where: Base-Base interactions energy: -307.699 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.121 local terms energy: -154.148447 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -32.656 flat angles P-C4'-P energy: -16.430 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -415.513257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.513257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.513257 (E_RNA) where: Base-Base interactions energy: -272.151 where: short stacking energy: -128.307 Base-Backbone interact. energy: 0.381 local terms energy: -143.743106 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.290 tors. eta vs tors. theta energy: -39.225 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: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -374.185303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.185303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.185303 (E_RNA) where: Base-Base interactions energy: -245.440 where: short stacking energy: -111.653 Base-Backbone interact. energy: -0.646 local terms energy: -128.098682 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -29.554 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -10.796 tors. eta vs tors. theta energy: -28.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -392.149541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.149541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.149541 (E_RNA) where: Base-Base interactions energy: -264.640 where: short stacking energy: -127.414 Base-Backbone interact. energy: 1.520 local terms energy: -129.028762 where: bonds (distance) C4'-P energy: -21.850 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -27.819 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -31.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -348.728645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.728645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.728645 (E_RNA) where: Base-Base interactions energy: -228.998 where: short stacking energy: -128.964 Base-Backbone interact. energy: -0.195 local terms energy: -119.536612 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -29.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -314.879255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.879255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.879255 (E_RNA) where: Base-Base interactions energy: -204.804 where: short stacking energy: -90.191 Base-Backbone interact. energy: 2.004 local terms energy: -112.079378 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.558 flat angles P-C4'-P energy: -16.280 tors. eta vs tors. theta energy: -17.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -204.018123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.018123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.018123 (E_RNA) where: Base-Base interactions energy: -105.014 where: short stacking energy: -59.637 Base-Backbone interact. energy: 0.346 local terms energy: -99.349319 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -26.162 flat angles P-C4'-P energy: -16.531 tors. eta vs tors. theta energy: -6.383 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: 176 Temperature: 0.900000 Total energy: -527.616374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.616374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.616374 (E_RNA) where: Base-Base interactions energy: -368.941 where: short stacking energy: -159.242 Base-Backbone interact. energy: -0.281 local terms energy: -158.393605 where: bonds (distance) C4'-P energy: -26.624 bonds (distance) P-C4' energy: -33.840 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -22.648 tors. eta vs tors. theta energy: -42.392 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -525.785701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.785701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.785701 (E_RNA) where: Base-Base interactions energy: -375.658 where: short stacking energy: -153.660 Base-Backbone interact. energy: -1.006 local terms energy: -149.122096 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -31.989 flat angles P-C4'-P energy: -21.959 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -494.797739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.797739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.797739 (E_RNA) where: Base-Base interactions energy: -350.533 where: short stacking energy: -155.832 Base-Backbone interact. energy: -0.563 local terms energy: -143.701999 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -42.486 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -454.201538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.201538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.201538 (E_RNA) where: Base-Base interactions energy: -310.300 where: short stacking energy: -132.150 Base-Backbone interact. energy: -0.739 local terms energy: -143.162562 where: bonds (distance) C4'-P energy: -29.048 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -23.187 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: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -369.747852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.747852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.747852 (E_RNA) where: Base-Base interactions energy: -241.449 where: short stacking energy: -110.360 Base-Backbone interact. energy: 0.073 local terms energy: -128.371572 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -32.738 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -25.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -390.197738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.197738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.197738 (E_RNA) where: Base-Base interactions energy: -257.115 where: short stacking energy: -128.278 Base-Backbone interact. energy: -2.113 local terms energy: -130.970425 where: bonds (distance) C4'-P energy: -27.747 bonds (distance) P-C4' energy: -24.355 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -14.885 tors. eta vs tors. theta energy: -34.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -383.972456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.972456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.972456 (E_RNA) where: Base-Base interactions energy: -256.942 where: short stacking energy: -113.558 Base-Backbone interact. energy: -1.165 local terms energy: -125.865930 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -30.601 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: 5 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -355.708609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.708609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.708609 (E_RNA) where: Base-Base interactions energy: -226.404 where: short stacking energy: -112.367 Base-Backbone interact. energy: -0.196 local terms energy: -129.108681 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -28.490 flat angles P-C4'-P energy: -15.231 tors. eta vs tors. theta energy: -33.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -322.567586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.567586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.567586 (E_RNA) where: Base-Base interactions energy: -212.300 where: short stacking energy: -100.089 Base-Backbone interact. energy: -0.954 local terms energy: -109.313743 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -32.624 flat angles P-C4'-P energy: -13.348 tors. eta vs tors. theta energy: -17.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -219.860416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.860416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.860416 (E_RNA) where: Base-Base interactions energy: -123.315 where: short stacking energy: -61.641 Base-Backbone interact. energy: -0.573 local terms energy: -95.972656 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -23.728 flat angles C4'-P-C4' energy: -26.667 flat angles P-C4'-P energy: -11.106 tors. eta vs tors. theta energy: -10.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -534.690508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.690508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.690508 (E_RNA) where: Base-Base interactions energy: -379.392 where: short stacking energy: -164.032 Base-Backbone interact. energy: -0.840 local terms energy: -154.459046 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -45.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -522.465770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.465770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.465770 (E_RNA) where: Base-Base interactions energy: -370.135 where: short stacking energy: -151.549 Base-Backbone interact. energy: -0.207 local terms energy: -152.123957 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -30.261 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -496.631842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.631842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.631842 (E_RNA) where: Base-Base interactions energy: -336.708 where: short stacking energy: -157.479 Base-Backbone interact. energy: 0.291 local terms energy: -160.215608 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -31.648 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.076 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: 4, replica: 7 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -441.309745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.309745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.309745 (E_RNA) where: Base-Base interactions energy: -293.244 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.186 local terms energy: -147.880116 where: bonds (distance) C4'-P energy: -30.262 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -36.143 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: 177 Temperature: 1.100000 Total energy: -377.852805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852805 (E_RNA) where: Base-Base interactions energy: -243.389 where: short stacking energy: -110.177 Base-Backbone interact. energy: -0.464 local terms energy: -133.999858 where: bonds (distance) C4'-P energy: -29.652 bonds (distance) P-C4' energy: -28.480 flat angles C4'-P-C4' energy: -33.745 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -22.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -389.095642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.095642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.095642 (E_RNA) where: Base-Base interactions energy: -253.594 where: short stacking energy: -123.270 Base-Backbone interact. energy: -1.580 local terms energy: -133.922316 where: bonds (distance) C4'-P energy: -27.685 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -12.706 tors. eta vs tors. theta energy: -31.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -372.636178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.636178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.636178 (E_RNA) where: Base-Base interactions energy: -251.556 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.198 local terms energy: -120.882032 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -31.781 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -13.845 tors. eta vs tors. theta energy: -26.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -352.395258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.395258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.395258 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -111.773 Base-Backbone interact. energy: -0.595 local terms energy: -122.474844 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -18.227 tors. eta vs tors. theta energy: -32.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -289.698805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.698805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.698805 (E_RNA) where: Base-Base interactions energy: -178.212 where: short stacking energy: -93.635 Base-Backbone interact. energy: -0.450 local terms energy: -111.036086 where: bonds (distance) C4'-P energy: -19.839 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -25.748 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -23.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -204.321397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.321397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.321397 (E_RNA) where: Base-Base interactions energy: -113.631 where: short stacking energy: -64.572 Base-Backbone interact. energy: -0.365 local terms energy: -90.325971 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -27.878 flat angles C4'-P-C4' energy: -22.741 flat angles P-C4'-P energy: -13.438 tors. eta vs tors. theta energy: -3.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -534.333512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.333512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.333512 (E_RNA) where: Base-Base interactions energy: -377.917 where: short stacking energy: -161.448 Base-Backbone interact. energy: 0.116 local terms energy: -156.532619 where: bonds (distance) C4'-P energy: -30.647 bonds (distance) P-C4' energy: -29.715 flat angles C4'-P-C4' energy: -28.551 flat angles P-C4'-P energy: -22.539 tors. eta vs tors. theta energy: -45.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -525.697275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.697275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.697275 (E_RNA) where: Base-Base interactions energy: -367.922 where: short stacking energy: -142.194 Base-Backbone interact. energy: 0.400 local terms energy: -158.175493 where: bonds (distance) C4'-P energy: -32.301 bonds (distance) P-C4' energy: -35.018 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -24.284 tors. eta vs tors. theta energy: -39.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -459.964346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.964346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.964346 (E_RNA) where: Base-Base interactions energy: -308.329 where: short stacking energy: -134.688 Base-Backbone interact. energy: -0.363 local terms energy: -151.272696 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -31.704 flat angles P-C4'-P energy: -20.033 tors. eta vs tors. theta energy: -41.636 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: 4 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -477.653838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.653838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.653838 (E_RNA) where: Base-Base interactions energy: -332.475 where: short stacking energy: -157.472 Base-Backbone interact. energy: -1.270 local terms energy: -143.908413 where: bonds (distance) C4'-P energy: -25.549 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -33.769 flat angles P-C4'-P energy: -18.998 tors. eta vs tors. theta energy: -41.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -394.702973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.702973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.702973 (E_RNA) where: Base-Base interactions energy: -263.605 where: short stacking energy: -121.071 Base-Backbone interact. energy: -0.625 local terms energy: -130.472619 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -15.697 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -370.449918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.449918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.449918 (E_RNA) where: Base-Base interactions energy: -241.989 where: short stacking energy: -111.647 Base-Backbone interact. energy: 0.794 local terms energy: -129.255301 where: bonds (distance) C4'-P energy: -25.820 bonds (distance) P-C4' energy: -32.530 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -21.897 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: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -376.870006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.870006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.870006 (E_RNA) where: Base-Base interactions energy: -254.166 where: short stacking energy: -120.985 Base-Backbone interact. energy: -0.150 local terms energy: -122.554211 where: bonds (distance) C4'-P energy: -27.690 bonds (distance) P-C4' energy: -17.490 flat angles C4'-P-C4' energy: -24.494 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -29.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -328.747656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.747656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.747656 (E_RNA) where: Base-Base interactions energy: -214.982 where: short stacking energy: -108.147 Base-Backbone interact. energy: -0.798 local terms energy: -112.968383 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -19.630 flat angles P-C4'-P energy: -11.227 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -281.996861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.996861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.996861 (E_RNA) where: Base-Base interactions energy: -174.693 where: short stacking energy: -81.658 Base-Backbone interact. energy: -0.020 local terms energy: -107.284554 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -26.309 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -10.564 tors. eta vs tors. theta energy: -17.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -219.363005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.363005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.363005 (E_RNA) where: Base-Base interactions energy: -124.318 where: short stacking energy: -67.808 Base-Backbone interact. energy: -0.156 local terms energy: -94.889048 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -14.044 flat angles C4'-P-C4' energy: -28.489 flat angles P-C4'-P energy: -20.481 tors. eta vs tors. theta energy: -10.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -524.576938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.576938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.576938 (E_RNA) where: Base-Base interactions energy: -371.408 where: short stacking energy: -162.725 Base-Backbone interact. energy: -0.772 local terms energy: -152.397075 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -30.505 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -42.057 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: 6 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -537.699288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.699288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.699288 (E_RNA) where: Base-Base interactions energy: -377.789 where: short stacking energy: -149.779 Base-Backbone interact. energy: -0.320 local terms energy: -159.590256 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -33.775 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -41.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -479.603880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.603880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.603880 (E_RNA) where: Base-Base interactions energy: -339.884 where: short stacking energy: -151.032 Base-Backbone interact. energy: 0.188 local terms energy: -139.908436 where: bonds (distance) C4'-P energy: -27.102 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -42.115 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: 4 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -487.476453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.476453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.476453 (E_RNA) where: Base-Base interactions energy: -333.255 where: short stacking energy: -147.705 Base-Backbone interact. energy: -1.251 local terms energy: -152.970674 where: bonds (distance) C4'-P energy: -33.800 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -16.614 tors. eta vs tors. theta energy: -43.759 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: 10 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -430.546411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.546411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.546411 (E_RNA) where: Base-Base interactions energy: -290.215 where: short stacking energy: -128.521 Base-Backbone interact. energy: -0.769 local terms energy: -139.562432 where: bonds (distance) C4'-P energy: -25.030 bonds (distance) P-C4' energy: -33.414 flat angles C4'-P-C4' energy: -32.107 flat angles P-C4'-P energy: -17.372 tors. eta vs tors. theta energy: -31.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -406.323586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.323586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.323586 (E_RNA) where: Base-Base interactions energy: -266.918 where: short stacking energy: -125.505 Base-Backbone interact. energy: -0.156 local terms energy: -139.249105 where: bonds (distance) C4'-P energy: -30.162 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -16.371 tors. eta vs tors. theta energy: -34.062 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: 2 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -381.006271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.006271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.006271 (E_RNA) where: Base-Base interactions energy: -252.309 where: short stacking energy: -115.454 Base-Backbone interact. energy: -1.142 local terms energy: -127.555257 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -25.502 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -27.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -336.724412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.724412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.724412 (E_RNA) where: Base-Base interactions energy: -205.727 where: short stacking energy: -102.331 Base-Backbone interact. energy: -0.190 local terms energy: -130.808338 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -18.331 tors. eta vs tors. theta energy: -26.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -237.952534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.952534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.952534 (E_RNA) where: Base-Base interactions energy: -133.227 where: short stacking energy: -78.365 Base-Backbone interact. energy: 1.942 local terms energy: -106.667408 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.626 tors. eta vs tors. theta energy: -19.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -215.624817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.624817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.624817 (E_RNA) where: Base-Base interactions energy: -123.614 where: short stacking energy: -74.522 Base-Backbone interact. energy: -0.292 local terms energy: -91.719167 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -20.492 flat angles P-C4'-P energy: -13.294 tors. eta vs tors. theta energy: -9.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -531.996779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.996779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.996779 (E_RNA) where: Base-Base interactions energy: -370.849 where: short stacking energy: -146.911 Base-Backbone interact. energy: -0.138 local terms energy: -161.010420 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -33.005 flat angles C4'-P-C4' energy: -35.478 flat angles P-C4'-P energy: -24.652 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: 2, replica: 3 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -514.945237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.945237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.945237 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -156.108 Base-Backbone interact. energy: -0.652 local terms energy: -148.693913 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.892 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: 3, replica: 4 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -499.774891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.774891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.774891 (E_RNA) where: Base-Base interactions energy: -348.086 where: short stacking energy: -152.270 Base-Backbone interact. energy: -0.700 local terms energy: -150.989237 where: bonds (distance) C4'-P energy: -24.220 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -44.477 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: 7 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -470.681761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.681761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.681761 (E_RNA) where: Base-Base interactions energy: -318.789 where: short stacking energy: -142.258 Base-Backbone interact. energy: -0.362 local terms energy: -151.530414 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -18.662 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: 5, replica: 8 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -419.383624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.383624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.383624 (E_RNA) where: Base-Base interactions energy: -283.940 where: short stacking energy: -127.694 Base-Backbone interact. energy: -0.145 local terms energy: -135.298369 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.161 flat angles C4'-P-C4' energy: -34.502 flat angles P-C4'-P energy: -7.915 tors. eta vs tors. theta energy: -32.915 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: 10 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -403.212475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.212475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.212475 (E_RNA) where: Base-Base interactions energy: -279.915 where: short stacking energy: -122.843 Base-Backbone interact. energy: -1.273 local terms energy: -122.024683 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -21.747 flat angles C4'-P-C4' energy: -23.737 flat angles P-C4'-P energy: -22.482 tors. eta vs tors. theta energy: -31.777 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: 2 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -373.532886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.532886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.532886 (E_RNA) where: Base-Base interactions energy: -246.948 where: short stacking energy: -121.177 Base-Backbone interact. energy: -0.809 local terms energy: -125.775555 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -18.261 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -19.982 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: 8, replica: 5 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -314.300173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.300173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.300173 (E_RNA) where: Base-Base interactions energy: -201.647 where: short stacking energy: -112.060 Base-Backbone interact. energy: -0.481 local terms energy: -112.172218 where: bonds (distance) C4'-P energy: -25.474 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -21.440 flat angles P-C4'-P energy: -16.762 tors. eta vs tors. theta energy: -24.402 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: 180 Temperature: 1.300000 Total energy: -253.956419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.956419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.956419 (E_RNA) where: Base-Base interactions energy: -156.356 where: short stacking energy: -64.979 Base-Backbone interact. energy: -0.393 local terms energy: -97.206984 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -12.655 tors. eta vs tors. theta energy: -5.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -233.834422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.834422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.834422 (E_RNA) where: Base-Base interactions energy: -133.254 where: short stacking energy: -87.219 Base-Backbone interact. energy: -0.234 local terms energy: -100.346909 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -15.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -532.302722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.302722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.302722 (E_RNA) where: Base-Base interactions energy: -369.170 where: short stacking energy: -156.484 Base-Backbone interact. energy: -0.744 local terms energy: -162.389331 where: bonds (distance) C4'-P energy: -31.213 bonds (distance) P-C4' energy: -34.909 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -41.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -505.883527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.883527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.883527 (E_RNA) where: Base-Base interactions energy: -352.984 where: short stacking energy: -151.767 Base-Backbone interact. energy: -1.508 local terms energy: -151.391012 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -23.770 tors. eta vs tors. theta energy: -43.705 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: 4 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -494.595836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.595836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.595836 (E_RNA) where: Base-Base interactions energy: -346.767 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.519 local terms energy: -147.310413 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -27.987 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -17.747 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: 4, replica: 7 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -443.522031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.522031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.522031 (E_RNA) where: Base-Base interactions energy: -299.683 where: short stacking energy: -133.390 Base-Backbone interact. energy: -0.714 local terms energy: -143.125794 where: bonds (distance) C4'-P energy: -31.543 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -32.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -409.874081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.874081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.874081 (E_RNA) where: Base-Base interactions energy: -281.669 where: short stacking energy: -140.348 Base-Backbone interact. energy: -1.014 local terms energy: -127.190644 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -23.145 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -36.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -397.756260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.756260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.756260 (E_RNA) where: Base-Base interactions energy: -268.110 where: short stacking energy: -127.850 Base-Backbone interact. energy: -0.211 local terms energy: -129.435475 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -32.188 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: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -357.390149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.390149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.390149 (E_RNA) where: Base-Base interactions energy: -221.823 where: short stacking energy: -108.003 Base-Backbone interact. energy: -0.898 local terms energy: -134.668908 where: bonds (distance) C4'-P energy: -29.932 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -28.149 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -24.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -322.786965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.786965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.786965 (E_RNA) where: Base-Base interactions energy: -214.887 where: short stacking energy: -81.885 Base-Backbone interact. energy: 3.515 local terms energy: -111.414670 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -23.440 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -21.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -244.311115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.311115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.311115 (E_RNA) where: Base-Base interactions energy: -130.905 where: short stacking energy: -79.318 Base-Backbone interact. energy: -0.435 local terms energy: -112.971241 where: bonds (distance) C4'-P energy: -27.111 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -26.885 flat angles P-C4'-P energy: -17.223 tors. eta vs tors. theta energy: -17.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -142.140195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.140195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.140195 (E_RNA) where: Base-Base interactions energy: -62.268 where: short stacking energy: -51.087 Base-Backbone interact. energy: -0.784 local terms energy: -79.088990 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -16.613 flat angles C4'-P-C4' energy: -25.105 flat angles P-C4'-P energy: -3.762 tors. eta vs tors. theta energy: -8.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -526.492533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.492533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.492533 (E_RNA) where: Base-Base interactions energy: -368.705 where: short stacking energy: -152.122 Base-Backbone interact. energy: -1.363 local terms energy: -156.424552 where: bonds (distance) C4'-P energy: -30.030 bonds (distance) P-C4' energy: -27.856 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -528.136435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.136435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.136435 (E_RNA) where: Base-Base interactions energy: -386.013 where: short stacking energy: -155.596 Base-Backbone interact. energy: -1.140 local terms energy: -140.983151 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -23.593 flat angles C4'-P-C4' energy: -29.290 flat angles P-C4'-P energy: -21.027 tors. eta vs tors. theta energy: -39.579 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: 4 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -469.284591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.284591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.284591 (E_RNA) where: Base-Base interactions energy: -313.886 where: short stacking energy: -147.759 Base-Backbone interact. energy: -0.355 local terms energy: -155.043495 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -31.597 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -40.864 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: 7 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -452.243879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.243879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.243879 (E_RNA) where: Base-Base interactions energy: -310.907 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.732 local terms energy: -140.604795 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.376 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -412.311748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.311748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.311748 (E_RNA) where: Base-Base interactions energy: -266.275 where: short stacking energy: -129.582 Base-Backbone interact. energy: -1.412 local terms energy: -144.624581 where: bonds (distance) C4'-P energy: -28.303 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -20.272 tors. eta vs tors. theta energy: -39.823 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -388.411383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.411383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.411383 (E_RNA) where: Base-Base interactions energy: -250.614 where: short stacking energy: -124.526 Base-Backbone interact. energy: -0.025 local terms energy: -137.772460 where: bonds (distance) C4'-P energy: -23.583 bonds (distance) P-C4' energy: -31.011 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -18.353 tors. eta vs tors. theta energy: -33.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -349.186877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.186877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.186877 (E_RNA) where: Base-Base interactions energy: -235.827 where: short stacking energy: -106.899 Base-Backbone interact. energy: -0.243 local terms energy: -113.116900 where: bonds (distance) C4'-P energy: -18.673 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -15.706 tors. eta vs tors. theta energy: -21.727 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: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -332.816161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.816161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.816161 (E_RNA) where: Base-Base interactions energy: -210.389 where: short stacking energy: -96.740 Base-Backbone interact. energy: -0.154 local terms energy: -122.272457 where: bonds (distance) C4'-P energy: -26.654 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.142 tors. eta vs tors. theta energy: -23.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -239.072971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.072971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.072971 (E_RNA) where: Base-Base interactions energy: -132.981 where: short stacking energy: -73.466 Base-Backbone interact. energy: 0.453 local terms energy: -106.545567 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -21.809 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -9.019 tors. eta vs tors. theta energy: -15.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -154.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.095716 (E_RNA) where: Base-Base interactions energy: -68.918 where: short stacking energy: -52.914 Base-Backbone interact. energy: -0.417 local terms energy: -84.760912 where: bonds (distance) C4'-P energy: -27.739 bonds (distance) P-C4' energy: -19.964 flat angles C4'-P-C4' energy: -21.471 flat angles P-C4'-P energy: -12.520 tors. eta vs tors. theta energy: -3.066 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -530.707382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.707382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.707382 (E_RNA) where: Base-Base interactions energy: -374.726 where: short stacking energy: -158.629 Base-Backbone interact. energy: -0.577 local terms energy: -155.404067 where: bonds (distance) C4'-P energy: -28.791 bonds (distance) P-C4' energy: -35.309 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -42.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -530.143504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.143504 (E_RNA) where: Base-Base interactions energy: -370.774 where: short stacking energy: -149.333 Base-Backbone interact. energy: -1.064 local terms energy: -158.305294 where: bonds (distance) C4'-P energy: -24.796 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -36.310 flat angles P-C4'-P energy: -24.973 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -459.077337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.077337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.077337 (E_RNA) where: Base-Base interactions energy: -309.356 where: short stacking energy: -158.515 Base-Backbone interact. energy: -0.091 local terms energy: -149.630370 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -31.677 flat angles P-C4'-P energy: -18.649 tors. eta vs tors. theta energy: -44.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -440.753502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.753502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.753502 (E_RNA) where: Base-Base interactions energy: -299.334 where: short stacking energy: -137.460 Base-Backbone interact. energy: -0.125 local terms energy: -141.294301 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.398 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -31.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -411.716289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.716289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.716289 (E_RNA) where: Base-Base interactions energy: -272.262 where: short stacking energy: -134.318 Base-Backbone interact. energy: -1.114 local terms energy: -138.340155 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -20.574 tors. eta vs tors. theta energy: -36.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -399.876226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.876226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.876226 (E_RNA) where: Base-Base interactions energy: -271.406 where: short stacking energy: -125.640 Base-Backbone interact. energy: -0.351 local terms energy: -128.119993 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -27.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -325.629768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.629768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.629768 (E_RNA) where: Base-Base interactions energy: -218.996 where: short stacking energy: -108.316 Base-Backbone interact. energy: -0.456 local terms energy: -106.177416 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -15.945 tors. eta vs tors. theta energy: -21.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -312.208168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.208168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.208168 (E_RNA) where: Base-Base interactions energy: -188.329 where: short stacking energy: -86.793 Base-Backbone interact. energy: -0.342 local terms energy: -123.536647 where: bonds (distance) C4'-P energy: -32.951 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -23.949 flat angles P-C4'-P energy: -13.745 tors. eta vs tors. theta energy: -23.321 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: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -252.719627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.719627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.719627 (E_RNA) where: Base-Base interactions energy: -139.208 where: short stacking energy: -70.958 Base-Backbone interact. energy: -1.839 local terms energy: -111.672707 where: bonds (distance) C4'-P energy: -27.985 bonds (distance) P-C4' energy: -27.357 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: -12.565 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: 9 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -145.815691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.815691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.815691 (E_RNA) where: Base-Base interactions energy: -61.900 where: short stacking energy: -51.046 Base-Backbone interact. energy: 0.274 local terms energy: -84.189610 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -9.867 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -5.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -535.412511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.412511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.412511 (E_RNA) where: Base-Base interactions energy: -380.779 where: short stacking energy: -150.080 Base-Backbone interact. energy: -0.793 local terms energy: -153.840694 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -36.289 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -37.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -526.598239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.598239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.598239 (E_RNA) where: Base-Base interactions energy: -371.261 where: short stacking energy: -163.208 Base-Backbone interact. energy: -1.118 local terms energy: -154.219086 where: bonds (distance) C4'-P energy: -25.491 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -444.809941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.809941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.809941 (E_RNA) where: Base-Base interactions energy: -311.242 where: short stacking energy: -139.101 Base-Backbone interact. energy: -0.182 local terms energy: -133.386379 where: bonds (distance) C4'-P energy: -21.139 bonds (distance) P-C4' energy: -27.887 flat angles C4'-P-C4' energy: -28.104 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -41.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -467.261264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.261264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.261264 (E_RNA) where: Base-Base interactions energy: -312.693 where: short stacking energy: -142.470 Base-Backbone interact. energy: -1.344 local terms energy: -153.224517 where: bonds (distance) C4'-P energy: -31.662 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -27.910 flat angles P-C4'-P energy: -25.121 tors. eta vs tors. theta energy: -36.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -410.146094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.146094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.146094 (E_RNA) where: Base-Base interactions energy: -273.063 where: short stacking energy: -129.060 Base-Backbone interact. energy: -0.880 local terms energy: -136.202696 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -26.024 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -14.036 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -398.051885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.051885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.051885 (E_RNA) where: Base-Base interactions energy: -253.879 where: short stacking energy: -123.289 Base-Backbone interact. energy: -1.078 local terms energy: -143.094155 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -31.750 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -338.122523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.122523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.122523 (E_RNA) where: Base-Base interactions energy: -222.023 where: short stacking energy: -115.774 Base-Backbone interact. energy: -0.342 local terms energy: -115.757118 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -18.586 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -24.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -334.841708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.841708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.841708 (E_RNA) where: Base-Base interactions energy: -222.744 where: short stacking energy: -83.160 Base-Backbone interact. energy: -0.427 local terms energy: -111.670831 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -24.714 flat angles C4'-P-C4' energy: -23.467 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -18.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -265.208744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.208744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.208744 (E_RNA) where: Base-Base interactions energy: -147.378 where: short stacking energy: -78.570 Base-Backbone interact. energy: 0.111 local terms energy: -117.941379 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -33.521 flat angles C4'-P-C4' energy: -24.165 flat angles P-C4'-P energy: -15.055 tors. eta vs tors. theta energy: -14.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -145.906340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.906340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.906340 (E_RNA) where: Base-Base interactions energy: -74.954 where: short stacking energy: -49.766 Base-Backbone interact. energy: -0.706 local terms energy: -70.246010 where: bonds (distance) C4'-P energy: -17.481 bonds (distance) P-C4' energy: -15.459 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -7.807 tors. eta vs tors. theta energy: -3.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -529.033241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.033241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.033241 (E_RNA) where: Base-Base interactions energy: -376.638 where: short stacking energy: -152.205 Base-Backbone interact. energy: -0.744 local terms energy: -151.650590 where: bonds (distance) C4'-P energy: -27.814 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -33.383 flat angles P-C4'-P energy: -20.990 tors. eta vs tors. theta energy: -40.114 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: 3 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -523.856327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.856327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.856327 (E_RNA) where: Base-Base interactions energy: -362.894 where: short stacking energy: -156.073 Base-Backbone interact. energy: -0.714 local terms energy: -160.247831 where: bonds (distance) C4'-P energy: -32.441 bonds (distance) P-C4' energy: -25.145 flat angles C4'-P-C4' energy: -34.963 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -41.199 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -445.137967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.137967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.137967 (E_RNA) where: Base-Base interactions energy: -303.207 where: short stacking energy: -130.131 Base-Backbone interact. energy: -0.497 local terms energy: -141.434381 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.534 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -38.466 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: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -472.830415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.830415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.830415 (E_RNA) where: Base-Base interactions energy: -325.337 where: short stacking energy: -141.981 Base-Backbone interact. energy: -1.046 local terms energy: -146.446922 where: bonds (distance) C4'-P energy: -32.105 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -39.679 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: 185 Temperature: 1.100000 Total energy: -413.832226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.832226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.832226 (E_RNA) where: Base-Base interactions energy: -276.748 where: short stacking energy: -134.596 Base-Backbone interact. energy: -0.207 local terms energy: -136.877270 where: bonds (distance) C4'-P energy: -20.688 bonds (distance) P-C4' energy: -28.938 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -38.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -381.806174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.806174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.806174 (E_RNA) where: Base-Base interactions energy: -255.137 where: short stacking energy: -110.402 Base-Backbone interact. energy: -0.452 local terms energy: -126.217849 where: bonds (distance) C4'-P energy: -19.610 bonds (distance) P-C4' energy: -32.352 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -342.879615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.879615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.879615 (E_RNA) where: Base-Base interactions energy: -224.059 where: short stacking energy: -103.027 Base-Backbone interact. energy: -0.903 local terms energy: -117.917777 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -24.909 flat angles C4'-P-C4' energy: -30.704 flat angles P-C4'-P energy: -16.281 tors. eta vs tors. theta energy: -22.859 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -351.856578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.856578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.856578 (E_RNA) where: Base-Base interactions energy: -231.980 where: short stacking energy: -104.997 Base-Backbone interact. energy: -0.269 local terms energy: -119.607075 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -19.997 flat angles C4'-P-C4' energy: -32.048 flat angles P-C4'-P energy: -11.976 tors. eta vs tors. theta energy: -25.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -247.699011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.699011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.699011 (E_RNA) where: Base-Base interactions energy: -139.803 where: short stacking energy: -74.209 Base-Backbone interact. energy: -0.008 local terms energy: -107.888633 where: bonds (distance) C4'-P energy: -26.104 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -10.041 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: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -137.856190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.856190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.856190 (E_RNA) where: Base-Base interactions energy: -47.147 where: short stacking energy: -38.576 Base-Backbone interact. energy: -0.417 local terms energy: -90.292153 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -28.739 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: 3.548 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: 3 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -533.304398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.304398 (E_RNA) where: Base-Base interactions energy: -375.314 where: short stacking energy: -160.016 Base-Backbone interact. energy: -2.892 local terms energy: -155.098189 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -35.579 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -42.057 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: 6 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -530.801146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.801146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.801146 (E_RNA) where: Base-Base interactions energy: -374.114 where: short stacking energy: -149.989 Base-Backbone interact. energy: -1.481 local terms energy: -155.205978 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -23.657 tors. eta vs tors. theta energy: -41.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -497.699870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.699870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699870 (E_RNA) where: Base-Base interactions energy: -344.296 where: short stacking energy: -145.545 Base-Backbone interact. energy: -0.675 local terms energy: -152.728866 where: bonds (distance) C4'-P energy: -28.664 bonds (distance) P-C4' energy: -29.859 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -20.851 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: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -435.086429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.086429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.086429 (E_RNA) where: Base-Base interactions energy: -302.404 where: short stacking energy: -134.217 Base-Backbone interact. energy: 0.426 local terms energy: -133.109026 where: bonds (distance) C4'-P energy: -24.373 bonds (distance) P-C4' energy: -22.752 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -21.482 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -415.947405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.947405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.947405 (E_RNA) where: Base-Base interactions energy: -276.291 where: short stacking energy: -131.042 Base-Backbone interact. energy: -0.356 local terms energy: -139.299936 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -40.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -396.503415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.503415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.503415 (E_RNA) where: Base-Base interactions energy: -259.424 where: short stacking energy: -130.523 Base-Backbone interact. energy: -0.190 local terms energy: -136.888736 where: bonds (distance) C4'-P energy: -32.045 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -15.098 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: 7, replica: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -361.181487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.181487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.181487 (E_RNA) where: Base-Base interactions energy: -236.227 where: short stacking energy: -137.358 Base-Backbone interact. energy: -0.292 local terms energy: -124.661823 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -29.923 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -319.154448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.154448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.154448 (E_RNA) where: Base-Base interactions energy: -194.512 where: short stacking energy: -102.961 Base-Backbone interact. energy: -0.222 local terms energy: -124.420055 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -19.571 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -17.054 tors. eta vs tors. theta energy: -26.396 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: 1 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -257.618163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.618163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.618163 (E_RNA) where: Base-Base interactions energy: -164.399 where: short stacking energy: -83.416 Base-Backbone interact. energy: -0.231 local terms energy: -92.988580 where: bonds (distance) C4'-P energy: -14.867 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -16.276 tors. eta vs tors. theta energy: -12.590 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: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -169.874467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.874467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.874467 (E_RNA) where: Base-Base interactions energy: -77.396 where: short stacking energy: -50.924 Base-Backbone interact. energy: -0.324 local terms energy: -92.154443 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -15.772 tors. eta vs tors. theta energy: -3.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -530.528444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.528444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.528444 (E_RNA) where: Base-Base interactions energy: -377.776 where: short stacking energy: -164.800 Base-Backbone interact. energy: -0.873 local terms energy: -151.878878 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -35.794 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -525.163544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.163544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.163544 (E_RNA) where: Base-Base interactions energy: -367.399 where: short stacking energy: -141.457 Base-Backbone interact. energy: -1.007 local terms energy: -156.758074 where: bonds (distance) C4'-P energy: -26.348 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -35.058 flat angles P-C4'-P energy: -26.459 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: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -506.522675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.522675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.522675 (E_RNA) where: Base-Base interactions energy: -352.716 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.599 local terms energy: -153.207586 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -29.238 flat angles C4'-P-C4' energy: -32.179 flat angles P-C4'-P energy: -16.504 tors. eta vs tors. theta energy: -45.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -429.128318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.128318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.128318 (E_RNA) where: Base-Base interactions energy: -293.290 where: short stacking energy: -126.473 Base-Backbone interact. energy: -1.444 local terms energy: -134.393686 where: bonds (distance) C4'-P energy: -25.081 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -34.560 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -32.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -407.765873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.765873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.765873 (E_RNA) where: Base-Base interactions energy: -262.884 where: short stacking energy: -124.139 Base-Backbone interact. energy: -0.496 local terms energy: -144.386096 where: bonds (distance) C4'-P energy: -28.928 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -38.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -369.429995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.429995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.429995 (E_RNA) where: Base-Base interactions energy: -246.903 where: short stacking energy: -116.111 Base-Backbone interact. energy: -0.854 local terms energy: -121.673318 where: bonds (distance) C4'-P energy: -29.540 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -15.933 tors. eta vs tors. theta energy: -22.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -374.743622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.743622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.743622 (E_RNA) where: Base-Base interactions energy: -248.628 where: short stacking energy: -111.668 Base-Backbone interact. energy: 0.473 local terms energy: -126.588912 where: bonds (distance) C4'-P energy: -27.971 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -16.016 tors. eta vs tors. theta energy: -29.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -234.229731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.229731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.229731 (E_RNA) where: Base-Base interactions energy: -144.068 where: short stacking energy: -74.360 Base-Backbone interact. energy: -1.545 local terms energy: -88.616647 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -19.305 flat angles P-C4'-P energy: -4.499 tors. eta vs tors. theta energy: -13.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -339.665367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.665367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.665367 (E_RNA) where: Base-Base interactions energy: -230.403 where: short stacking energy: -110.223 Base-Backbone interact. energy: -0.153 local terms energy: -109.108842 where: bonds (distance) C4'-P energy: -29.270 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -7.965 tors. eta vs tors. theta energy: -23.155 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -155.417616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.417616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.417616 (E_RNA) where: Base-Base interactions energy: -56.704 where: short stacking energy: -55.536 Base-Backbone interact. energy: -0.261 local terms energy: -98.452716 where: bonds (distance) C4'-P energy: -34.031 bonds (distance) P-C4' energy: -23.574 flat angles C4'-P-C4' energy: -18.699 flat angles P-C4'-P energy: -14.152 tors. eta vs tors. theta energy: -7.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -526.242663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.242663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.242663 (E_RNA) where: Base-Base interactions energy: -367.482 where: short stacking energy: -139.030 Base-Backbone interact. energy: -0.941 local terms energy: -157.819447 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -30.808 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -23.053 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: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -528.468293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.468293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.468293 (E_RNA) where: Base-Base interactions energy: -369.784 where: short stacking energy: -154.202 Base-Backbone interact. energy: -1.584 local terms energy: -157.100493 where: bonds (distance) C4'-P energy: -23.474 bonds (distance) P-C4' energy: -32.163 flat angles C4'-P-C4' energy: -33.113 flat angles P-C4'-P energy: -25.440 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -494.348886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.348886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348886 (E_RNA) where: Base-Base interactions energy: -348.361 where: short stacking energy: -155.104 Base-Backbone interact. energy: -0.293 local terms energy: -145.695546 where: bonds (distance) C4'-P energy: -31.855 bonds (distance) P-C4' energy: -23.446 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -37.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -429.335415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.335415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.335415 (E_RNA) where: Base-Base interactions energy: -292.144 where: short stacking energy: -129.112 Base-Backbone interact. energy: -2.348 local terms energy: -134.843398 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -32.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -413.655230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.655230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.655230 (E_RNA) where: Base-Base interactions energy: -277.261 where: short stacking energy: -136.056 Base-Backbone interact. energy: -0.081 local terms energy: -136.313471 where: bonds (distance) C4'-P energy: -23.781 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -374.877978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.877978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.877978 (E_RNA) where: Base-Base interactions energy: -246.577 where: short stacking energy: -126.488 Base-Backbone interact. energy: -0.076 local terms energy: -128.224942 where: bonds (distance) C4'-P energy: -20.830 bonds (distance) P-C4' energy: -23.543 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -31.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -392.110773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.110773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.110773 (E_RNA) where: Base-Base interactions energy: -265.717 where: short stacking energy: -132.117 Base-Backbone interact. energy: -1.518 local terms energy: -124.876103 where: bonds (distance) C4'-P energy: -21.454 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -21.959 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -34.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -264.522906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.522906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.522906 (E_RNA) where: Base-Base interactions energy: -164.020 where: short stacking energy: -75.389 Base-Backbone interact. energy: 1.188 local terms energy: -101.690401 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -25.573 flat angles C4'-P-C4' energy: -19.358 flat angles P-C4'-P energy: -16.861 tors. eta vs tors. theta energy: -13.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -329.037972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.037972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.037972 (E_RNA) where: Base-Base interactions energy: -228.438 where: short stacking energy: -104.772 Base-Backbone interact. energy: -0.242 local terms energy: -100.357691 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -15.785 flat angles C4'-P-C4' energy: -31.388 flat angles P-C4'-P energy: -13.474 tors. eta vs tors. theta energy: -17.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -163.906192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.906192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.906192 (E_RNA) where: Base-Base interactions energy: -65.917 where: short stacking energy: -51.120 Base-Backbone interact. energy: -0.350 local terms energy: -97.639281 where: bonds (distance) C4'-P energy: -27.113 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -26.489 flat angles P-C4'-P energy: -16.329 tors. eta vs tors. theta energy: -3.419 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: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -525.257251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.257251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.257251 (E_RNA) where: Base-Base interactions energy: -376.050 where: short stacking energy: -148.731 Base-Backbone interact. energy: -0.826 local terms energy: -148.380587 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -33.061 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -34.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -525.504945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.504945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.504945 (E_RNA) where: Base-Base interactions energy: -367.903 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.975 local terms energy: -156.627267 where: bonds (distance) C4'-P energy: -31.039 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -34.751 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -490.653105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.653105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.653105 (E_RNA) where: Base-Base interactions energy: -348.833 where: short stacking energy: -158.501 Base-Backbone interact. energy: -0.012 local terms energy: -141.807503 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -22.390 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -42.051 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: 7 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -439.646494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.646494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.646494 (E_RNA) where: Base-Base interactions energy: -300.748 where: short stacking energy: -148.173 Base-Backbone interact. energy: -0.602 local terms energy: -138.296639 where: bonds (distance) C4'-P energy: -24.997 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -401.779861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.779861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779861 (E_RNA) where: Base-Base interactions energy: -265.265 where: short stacking energy: -129.584 Base-Backbone interact. energy: 0.317 local terms energy: -136.831520 where: bonds (distance) C4'-P energy: -23.874 bonds (distance) P-C4' energy: -28.708 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.667 tors. eta vs tors. theta energy: -34.793 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: 10 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -391.907581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.907581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.907581 (E_RNA) where: Base-Base interactions energy: -256.656 where: short stacking energy: -125.604 Base-Backbone interact. energy: -0.628 local terms energy: -134.623997 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -21.357 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -382.994916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.994916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.994916 (E_RNA) where: Base-Base interactions energy: -253.519 where: short stacking energy: -125.835 Base-Backbone interact. energy: -0.129 local terms energy: -129.347428 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -32.752 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: 8, replica: 5 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -330.088757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.088757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.088757 (E_RNA) where: Base-Base interactions energy: -196.744 where: short stacking energy: -86.489 Base-Backbone interact. energy: -1.779 local terms energy: -131.565954 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.026 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -24.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -266.094232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.094232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.094232 (E_RNA) where: Base-Base interactions energy: -168.449 where: short stacking energy: -91.723 Base-Backbone interact. energy: -0.368 local terms energy: -97.276628 where: bonds (distance) C4'-P energy: -22.798 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -21.097 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -10.230 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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -145.483502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.483502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.483502 (E_RNA) where: Base-Base interactions energy: -54.032 where: short stacking energy: -52.249 Base-Backbone interact. energy: 1.156 local terms energy: -92.607139 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -24.748 flat angles C4'-P-C4' energy: -20.775 flat angles P-C4'-P energy: -16.194 tors. eta vs tors. theta energy: -7.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -534.788583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.788583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.788583 (E_RNA) where: Base-Base interactions energy: -374.104 where: short stacking energy: -164.494 Base-Backbone interact. energy: -0.516 local terms energy: -160.168459 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -36.437 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -45.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -525.783359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783359 (E_RNA) where: Base-Base interactions energy: -378.870 where: short stacking energy: -154.201 Base-Backbone interact. energy: -0.394 local terms energy: -146.519303 where: bonds (distance) C4'-P energy: -20.652 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.396 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -45.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -478.010644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.010644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.010644 (E_RNA) where: Base-Base interactions energy: -343.867 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.901 local terms energy: -133.242644 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -24.449 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -31.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -443.319304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.319304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.319304 (E_RNA) where: Base-Base interactions energy: -304.930 where: short stacking energy: -142.588 Base-Backbone interact. energy: -1.621 local terms energy: -136.767927 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -30.626 flat angles C4'-P-C4' energy: -25.284 flat angles P-C4'-P energy: -8.974 tors. eta vs tors. theta energy: -44.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -436.145516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.145516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.145516 (E_RNA) where: Base-Base interactions energy: -277.838 where: short stacking energy: -138.620 Base-Backbone interact. energy: 0.870 local terms energy: -159.177881 where: bonds (distance) C4'-P energy: -28.653 bonds (distance) P-C4' energy: -31.613 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -46.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -396.030530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.030530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.030530 (E_RNA) where: Base-Base interactions energy: -266.290 where: short stacking energy: -136.580 Base-Backbone interact. energy: -0.247 local terms energy: -129.493538 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -9.663 tors. eta vs tors. theta energy: -36.980 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: 5 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -357.903028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.903028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.903028 (E_RNA) where: Base-Base interactions energy: -223.657 where: short stacking energy: -105.950 Base-Backbone interact. energy: -0.041 local terms energy: -134.204890 where: bonds (distance) C4'-P energy: -29.078 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -30.544 flat angles P-C4'-P energy: -17.165 tors. eta vs tors. theta energy: -27.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -344.463814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.463814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.463814 (E_RNA) where: Base-Base interactions energy: -220.473 where: short stacking energy: -108.968 Base-Backbone interact. energy: -0.214 local terms energy: -123.776183 where: bonds (distance) C4'-P energy: -19.194 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -30.743 flat angles P-C4'-P energy: -11.990 tors. eta vs tors. theta energy: -33.712 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: 190 Temperature: 1.300000 Total energy: -235.774342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.774342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.774342 (E_RNA) where: Base-Base interactions energy: -152.249 where: short stacking energy: -71.576 Base-Backbone interact. energy: -0.503 local terms energy: -83.021800 where: bonds (distance) C4'-P energy: -18.067 bonds (distance) P-C4' energy: -27.848 flat angles C4'-P-C4' energy: -22.621 flat angles P-C4'-P energy: -10.607 tors. eta vs tors. theta energy: -3.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -147.396955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.396955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.396955 (E_RNA) where: Base-Base interactions energy: -56.007 where: short stacking energy: -55.266 Base-Backbone interact. energy: -0.222 local terms energy: -91.168269 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -3.696 tors. eta vs tors. theta energy: -1.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -533.261545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.261545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.261545 (E_RNA) where: Base-Base interactions energy: -369.583 where: short stacking energy: -164.346 Base-Backbone interact. energy: -0.562 local terms energy: -163.116195 where: bonds (distance) C4'-P energy: -33.866 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -46.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -514.705657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.705657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.705657 (E_RNA) where: Base-Base interactions energy: -362.792 where: short stacking energy: -150.886 Base-Backbone interact. energy: -0.544 local terms energy: -151.369471 where: bonds (distance) C4'-P energy: -31.825 bonds (distance) P-C4' energy: -28.721 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -17.055 tors. eta vs tors. theta energy: -43.246 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: 4 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -486.161940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.161940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.161940 (E_RNA) where: Base-Base interactions energy: -343.138 where: short stacking energy: -149.886 Base-Backbone interact. energy: -0.543 local terms energy: -142.481472 where: bonds (distance) C4'-P energy: -26.385 bonds (distance) P-C4' energy: -29.392 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -450.356836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.356836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.356836 (E_RNA) where: Base-Base interactions energy: -295.392 where: short stacking energy: -139.346 Base-Backbone interact. energy: -0.159 local terms energy: -154.805996 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -31.430 flat angles P-C4'-P energy: -19.597 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: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -385.697417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.697417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.697417 (E_RNA) where: Base-Base interactions energy: -257.020 where: short stacking energy: -126.325 Base-Backbone interact. energy: 0.450 local terms energy: -129.127622 where: bonds (distance) C4'-P energy: -26.597 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -33.894 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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -400.656612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.656612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.656612 (E_RNA) where: Base-Base interactions energy: -265.268 where: short stacking energy: -124.588 Base-Backbone interact. energy: -0.606 local terms energy: -134.782523 where: bonds (distance) C4'-P energy: -24.723 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -24.408 tors. eta vs tors. theta energy: -32.295 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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -348.153980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.153980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.153980 (E_RNA) where: Base-Base interactions energy: -230.337 where: short stacking energy: -113.959 Base-Backbone interact. energy: -0.799 local terms energy: -117.017926 where: bonds (distance) C4'-P energy: -22.101 bonds (distance) P-C4' energy: -22.724 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -24.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -340.542492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.542492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.542492 (E_RNA) where: Base-Base interactions energy: -224.658 where: short stacking energy: -104.924 Base-Backbone interact. energy: -1.145 local terms energy: -114.739344 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.040 tors. eta vs tors. theta energy: -23.583 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: 191 Temperature: 1.300000 Total energy: -269.852572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.852572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.852572 (E_RNA) where: Base-Base interactions energy: -166.003 where: short stacking energy: -82.496 Base-Backbone interact. energy: -1.443 local terms energy: -102.406439 where: bonds (distance) C4'-P energy: -23.243 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -12.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -144.999133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.999133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.999133 (E_RNA) where: Base-Base interactions energy: -53.568 where: short stacking energy: -45.114 Base-Backbone interact. energy: 0.034 local terms energy: -91.465233 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -18.887 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -3.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -527.657833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.657833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.657833 (E_RNA) where: Base-Base interactions energy: -366.002 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.431 local terms energy: -161.225024 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -43.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -523.664089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.664089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.664089 (E_RNA) where: Base-Base interactions energy: -361.653 where: short stacking energy: -139.328 Base-Backbone interact. energy: -0.221 local terms energy: -161.790570 where: bonds (distance) C4'-P energy: -29.180 bonds (distance) P-C4' energy: -33.282 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -41.586 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: 4 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -481.366572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.366572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.366572 (E_RNA) where: Base-Base interactions energy: -325.468 where: short stacking energy: -145.567 Base-Backbone interact. energy: -1.043 local terms energy: -154.855558 where: bonds (distance) C4'-P energy: -33.259 bonds (distance) P-C4' energy: -31.045 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.083 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: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -444.349987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.349987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.349987 (E_RNA) where: Base-Base interactions energy: -317.050 where: short stacking energy: -137.705 Base-Backbone interact. energy: 0.516 local terms energy: -127.815685 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -10.458 tors. eta vs tors. theta energy: -34.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -414.478898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.478898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.478898 (E_RNA) where: Base-Base interactions energy: -269.537 where: short stacking energy: -136.934 Base-Backbone interact. energy: -0.082 local terms energy: -144.860170 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -31.912 flat angles C4'-P-C4' energy: -29.601 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -33.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -398.486609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.486609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.486609 (E_RNA) where: Base-Base interactions energy: -269.349 where: short stacking energy: -136.662 Base-Backbone interact. energy: -0.149 local terms energy: -128.987968 where: bonds (distance) C4'-P energy: -20.939 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -15.192 tors. eta vs tors. theta energy: -31.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -349.770717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.770717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.770717 (E_RNA) where: Base-Base interactions energy: -212.354 where: short stacking energy: -105.892 Base-Backbone interact. energy: -0.131 local terms energy: -137.285464 where: bonds (distance) C4'-P energy: -32.389 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -26.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -335.065789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.065789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.065789 (E_RNA) where: Base-Base interactions energy: -212.355 where: short stacking energy: -103.843 Base-Backbone interact. energy: -0.162 local terms energy: -122.548567 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -28.126 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -23.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -312.792688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.792688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.792688 (E_RNA) where: Base-Base interactions energy: -203.175 where: short stacking energy: -79.275 Base-Backbone interact. energy: -0.872 local terms energy: -108.746171 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -27.568 flat angles C4'-P-C4' energy: -23.139 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -19.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -184.423235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.423235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.423235 (E_RNA) where: Base-Base interactions energy: -87.480 where: short stacking energy: -53.556 Base-Backbone interact. energy: -0.522 local terms energy: -96.420632 where: bonds (distance) C4'-P energy: -22.647 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.049 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -3.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -528.271881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.271881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.271881 (E_RNA) where: Base-Base interactions energy: -375.923 where: short stacking energy: -160.004 Base-Backbone interact. energy: -0.121 local terms energy: -152.228005 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -528.578437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.578437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.578437 (E_RNA) where: Base-Base interactions energy: -375.248 where: short stacking energy: -146.671 Base-Backbone interact. energy: -1.132 local terms energy: -152.198711 where: bonds (distance) C4'-P energy: -26.793 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -43.373 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: 4 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -496.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.813944 (E_RNA) where: Base-Base interactions energy: -354.408 where: short stacking energy: -164.650 Base-Backbone interact. energy: -0.849 local terms energy: -141.557420 where: bonds (distance) C4'-P energy: -19.166 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.219 tors. eta vs tors. theta energy: -43.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -446.364302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.364302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.364302 (E_RNA) where: Base-Base interactions energy: -305.489 where: short stacking energy: -138.973 Base-Backbone interact. energy: -1.273 local terms energy: -139.601761 where: bonds (distance) C4'-P energy: -31.634 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -28.396 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -388.456017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.456017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.456017 (E_RNA) where: Base-Base interactions energy: -249.360 where: short stacking energy: -116.314 Base-Backbone interact. energy: -1.403 local terms energy: -137.692184 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -34.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -356.657526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.657526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.657526 (E_RNA) where: Base-Base interactions energy: -233.108 where: short stacking energy: -104.247 Base-Backbone interact. energy: -0.762 local terms energy: -122.786904 where: bonds (distance) C4'-P energy: -25.169 bonds (distance) P-C4' energy: -24.204 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -26.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -408.481630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.481630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.481630 (E_RNA) where: Base-Base interactions energy: -280.340 where: short stacking energy: -129.299 Base-Backbone interact. energy: -0.020 local terms energy: -128.121631 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -27.963 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -32.520 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -351.492678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.492678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.492678 (E_RNA) where: Base-Base interactions energy: -220.951 where: short stacking energy: -107.852 Base-Backbone interact. energy: -0.211 local terms energy: -130.330366 where: bonds (distance) C4'-P energy: -24.891 bonds (distance) P-C4' energy: -25.488 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -26.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -221.313179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.313179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.313179 (E_RNA) where: Base-Base interactions energy: -128.300 where: short stacking energy: -65.183 Base-Backbone interact. energy: -2.389 local terms energy: -90.623871 where: bonds (distance) C4'-P energy: -23.156 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -24.086 flat angles P-C4'-P energy: -9.606 tors. eta vs tors. theta energy: -6.828 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -163.897969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.897969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.897969 (E_RNA) where: Base-Base interactions energy: -87.151 where: short stacking energy: -54.811 Base-Backbone interact. energy: -0.427 local terms energy: -76.319816 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -24.692 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: 5.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -532.871925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.871925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.871925 (E_RNA) where: Base-Base interactions energy: -379.624 where: short stacking energy: -155.138 Base-Backbone interact. energy: -0.335 local terms energy: -152.913001 where: bonds (distance) C4'-P energy: -30.542 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -41.417 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -523.815038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.815038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.815038 (E_RNA) where: Base-Base interactions energy: -359.974 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.244 local terms energy: -163.597071 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -37.224 flat angles P-C4'-P energy: -25.664 tors. eta vs tors. theta energy: -42.649 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: 4 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -490.569279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.569279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.569279 (E_RNA) where: Base-Base interactions energy: -349.020 where: short stacking energy: -162.896 Base-Backbone interact. energy: -0.793 local terms energy: -140.755953 where: bonds (distance) C4'-P energy: -23.191 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -14.735 tors. eta vs tors. theta energy: -45.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -440.012818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.012818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.012818 (E_RNA) where: Base-Base interactions energy: -296.468 where: short stacking energy: -128.683 Base-Backbone interact. energy: -0.602 local terms energy: -142.942546 where: bonds (distance) C4'-P energy: -31.371 bonds (distance) P-C4' energy: -24.822 flat angles C4'-P-C4' energy: -29.946 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -33.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -383.181954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.181954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.181954 (E_RNA) where: Base-Base interactions energy: -242.488 where: short stacking energy: -130.129 Base-Backbone interact. energy: -0.731 local terms energy: -139.962570 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -30.660 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -406.499587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.499587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.499587 (E_RNA) where: Base-Base interactions energy: -270.857 where: short stacking energy: -135.948 Base-Backbone interact. energy: 0.986 local terms energy: -136.628828 where: bonds (distance) C4'-P energy: -25.128 bonds (distance) P-C4' energy: -26.339 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -37.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -380.665835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.665835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.665835 (E_RNA) where: Base-Base interactions energy: -257.269 where: short stacking energy: -130.718 Base-Backbone interact. energy: -0.640 local terms energy: -122.756511 where: bonds (distance) C4'-P energy: -20.572 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -30.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -379.719637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.719637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.719637 (E_RNA) where: Base-Base interactions energy: -251.453 where: short stacking energy: -128.249 Base-Backbone interact. energy: -0.280 local terms energy: -127.986811 where: bonds (distance) C4'-P energy: -20.354 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -33.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -257.597567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.597567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.597567 (E_RNA) where: Base-Base interactions energy: -155.095 where: short stacking energy: -82.046 Base-Backbone interact. energy: -0.630 local terms energy: -101.872502 where: bonds (distance) C4'-P energy: -31.978 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -6.301 tors. eta vs tors. theta energy: -10.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -141.132693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.132693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.132693 (E_RNA) where: Base-Base interactions energy: -54.508 where: short stacking energy: -53.572 Base-Backbone interact. energy: -1.475 local terms energy: -85.150026 where: bonds (distance) C4'-P energy: -21.028 bonds (distance) P-C4' energy: -26.330 flat angles C4'-P-C4' energy: -18.845 flat angles P-C4'-P energy: -18.931 tors. eta vs tors. theta energy: -0.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -533.346865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.346865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.346865 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -150.558 Base-Backbone interact. energy: -0.383 local terms energy: -151.090450 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -31.877 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -514.717084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.717084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.717084 (E_RNA) where: Base-Base interactions energy: -362.355 where: short stacking energy: -163.920 Base-Backbone interact. energy: 2.151 local terms energy: -154.512745 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -39.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -521.023288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.023288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.023288 (E_RNA) where: Base-Base interactions energy: -362.707 where: short stacking energy: -158.331 Base-Backbone interact. energy: -0.660 local terms energy: -157.656305 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -27.387 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -43.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -432.846607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.846607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.846607 (E_RNA) where: Base-Base interactions energy: -298.855 where: short stacking energy: -140.033 Base-Backbone interact. energy: -0.179 local terms energy: -133.812277 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -23.958 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -41.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -372.718202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.718202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.718202 (E_RNA) where: Base-Base interactions energy: -232.705 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.147 local terms energy: -139.866074 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -22.839 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -392.918224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.918224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.918224 (E_RNA) where: Base-Base interactions energy: -275.910 where: short stacking energy: -120.864 Base-Backbone interact. energy: -1.161 local terms energy: -115.847753 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -15.981 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.074 tors. eta vs tors. theta energy: -31.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -371.924892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.924892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.924892 (E_RNA) where: Base-Base interactions energy: -251.011 where: short stacking energy: -129.791 Base-Backbone interact. energy: -0.449 local terms energy: -120.464355 where: bonds (distance) C4'-P energy: -21.137 bonds (distance) P-C4' energy: -26.192 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -23.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -376.285959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.285959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.285959 (E_RNA) where: Base-Base interactions energy: -259.472 where: short stacking energy: -108.164 Base-Backbone interact. energy: 0.030 local terms energy: -116.844241 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -31.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -235.024853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.024853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.024853 (E_RNA) where: Base-Base interactions energy: -135.590 where: short stacking energy: -62.644 Base-Backbone interact. energy: 0.293 local terms energy: -99.727450 where: bonds (distance) C4'-P energy: -21.358 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -5.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -152.316449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.316449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.316449 (E_RNA) where: Base-Base interactions energy: -67.603 where: short stacking energy: -47.567 Base-Backbone interact. energy: 2.069 local terms energy: -86.782364 where: bonds (distance) C4'-P energy: -29.801 bonds (distance) P-C4' energy: -26.979 flat angles C4'-P-C4' energy: -22.155 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: 2.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -527.825561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.825561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.825561 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -144.135 Base-Backbone interact. energy: -0.466 local terms energy: -150.187141 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -31.713 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -38.452 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: 4 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -498.558139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.558139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.558139 (E_RNA) where: Base-Base interactions energy: -341.590 where: short stacking energy: -149.425 Base-Backbone interact. energy: -0.492 local terms energy: -156.475929 where: bonds (distance) C4'-P energy: -30.745 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -514.230444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.230444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.230444 (E_RNA) where: Base-Base interactions energy: -370.851 where: short stacking energy: -159.963 Base-Backbone interact. energy: -0.962 local terms energy: -142.417179 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.061 flat angles C4'-P-C4' energy: -28.956 flat angles P-C4'-P energy: -23.130 tors. eta vs tors. theta energy: -41.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -450.175829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.175829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.175829 (E_RNA) where: Base-Base interactions energy: -305.563 where: short stacking energy: -126.112 Base-Backbone interact. energy: -1.129 local terms energy: -143.483811 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -29.711 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -37.940 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: 5 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -413.662789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.662789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.662789 (E_RNA) where: Base-Base interactions energy: -283.697 where: short stacking energy: -127.323 Base-Backbone interact. energy: -0.374 local terms energy: -129.590971 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -16.840 tors. eta vs tors. theta energy: -31.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -371.208048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.208048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.208048 (E_RNA) where: Base-Base interactions energy: -243.464 where: short stacking energy: -116.161 Base-Backbone interact. energy: -0.430 local terms energy: -127.314742 where: bonds (distance) C4'-P energy: -23.048 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.943 flat angles P-C4'-P energy: -19.877 tors. eta vs tors. theta energy: -24.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -391.025392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.025392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.025392 (E_RNA) where: Base-Base interactions energy: -254.771 where: short stacking energy: -110.237 Base-Backbone interact. energy: -0.181 local terms energy: -136.073501 where: bonds (distance) C4'-P energy: -23.761 bonds (distance) P-C4' energy: -30.770 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -17.527 tors. eta vs tors. theta energy: -31.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -337.055817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.055817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.055817 (E_RNA) where: Base-Base interactions energy: -215.744 where: short stacking energy: -91.390 Base-Backbone interact. energy: -0.551 local terms energy: -120.761514 where: bonds (distance) C4'-P energy: -22.619 bonds (distance) P-C4' energy: -32.002 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -14.809 tors. eta vs tors. theta energy: -23.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -217.666615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.666615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.666615 (E_RNA) where: Base-Base interactions energy: -110.314 where: short stacking energy: -66.049 Base-Backbone interact. energy: -1.787 local terms energy: -105.565900 where: bonds (distance) C4'-P energy: -29.957 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -2.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -152.273907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.273907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.273907 (E_RNA) where: Base-Base interactions energy: -80.533 where: short stacking energy: -51.758 Base-Backbone interact. energy: -0.353 local terms energy: -71.387720 where: bonds (distance) C4'-P energy: -22.503 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -17.752 flat angles P-C4'-P energy: -9.150 tors. eta vs tors. theta energy: 2.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -522.848307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.848307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.848307 (E_RNA) where: Base-Base interactions energy: -372.030 where: short stacking energy: -134.420 Base-Backbone interact. energy: -0.777 local terms energy: -150.041940 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -30.377 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -35.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -534.357340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.357340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.357340 (E_RNA) where: Base-Base interactions energy: -372.615 where: short stacking energy: -160.847 Base-Backbone interact. energy: -0.158 local terms energy: -161.584603 where: bonds (distance) C4'-P energy: -30.425 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -44.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -494.340373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.340373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340373 (E_RNA) where: Base-Base interactions energy: -345.707 where: short stacking energy: -151.772 Base-Backbone interact. energy: -0.493 local terms energy: -148.140409 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -31.433 flat angles C4'-P-C4' energy: -34.791 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -38.864 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: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -455.995257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.995257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.995257 (E_RNA) where: Base-Base interactions energy: -309.978 where: short stacking energy: -144.103 Base-Backbone interact. energy: -0.504 local terms energy: -145.513069 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -29.921 flat angles C4'-P-C4' energy: -31.525 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -43.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -396.899262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.899262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.899262 (E_RNA) where: Base-Base interactions energy: -274.114 where: short stacking energy: -118.248 Base-Backbone interact. energy: -0.691 local terms energy: -122.094977 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -22.208 flat angles C4'-P-C4' energy: -22.444 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -26.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -400.168493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.168493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.168493 (E_RNA) where: Base-Base interactions energy: -260.353 where: short stacking energy: -117.349 Base-Backbone interact. energy: 1.061 local terms energy: -140.877323 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -32.395 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -339.354110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.354110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.354110 (E_RNA) where: Base-Base interactions energy: -226.542 where: short stacking energy: -99.552 Base-Backbone interact. energy: 0.308 local terms energy: -113.119366 where: bonds (distance) C4'-P energy: -22.561 bonds (distance) P-C4' energy: -31.518 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -12.131 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -328.310314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.310314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.310314 (E_RNA) where: Base-Base interactions energy: -211.582 where: short stacking energy: -103.417 Base-Backbone interact. energy: 0.204 local terms energy: -116.932492 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -22.551 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: 1 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -230.019519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.019519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.019519 (E_RNA) where: Base-Base interactions energy: -129.277 where: short stacking energy: -70.918 Base-Backbone interact. energy: -0.851 local terms energy: -99.892428 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -27.968 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -8.141 tors. eta vs tors. theta energy: -14.485 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: 9 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -144.729935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.729935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.729935 (E_RNA) where: Base-Base interactions energy: -48.293 where: short stacking energy: -44.817 Base-Backbone interact. energy: -0.349 local terms energy: -96.088100 where: bonds (distance) C4'-P energy: -19.371 bonds (distance) P-C4' energy: -25.265 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -18.324 tors. eta vs tors. theta energy: -5.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -520.293368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293368 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -142.801 Base-Backbone interact. energy: -1.037 local terms energy: -146.142082 where: bonds (distance) C4'-P energy: -26.527 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -33.084 flat angles P-C4'-P energy: -22.169 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: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -526.868662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.868662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.868662 (E_RNA) where: Base-Base interactions energy: -363.831 where: short stacking energy: -150.514 Base-Backbone interact. energy: -0.313 local terms energy: -162.724046 where: bonds (distance) C4'-P energy: -27.338 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.463 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -42.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -460.203971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.203971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.203971 (E_RNA) where: Base-Base interactions energy: -299.081 where: short stacking energy: -147.454 Base-Backbone interact. energy: -0.434 local terms energy: -160.689400 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -27.085 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: 4, replica: 4 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -477.647425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.647425 (E_RNA) where: Base-Base interactions energy: -336.776 where: short stacking energy: -152.282 Base-Backbone interact. energy: -0.642 local terms energy: -140.229721 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -39.140 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: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -410.531309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.531309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.531309 (E_RNA) where: Base-Base interactions energy: -269.823 where: short stacking energy: -128.027 Base-Backbone interact. energy: -0.108 local terms energy: -140.600405 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -22.081 flat angles C4'-P-C4' energy: -34.918 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -38.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -397.159488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.159488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.159488 (E_RNA) where: Base-Base interactions energy: -281.616 where: short stacking energy: -108.270 Base-Backbone interact. energy: -1.098 local terms energy: -114.445463 where: bonds (distance) C4'-P energy: -22.953 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -14.678 tors. eta vs tors. theta energy: -21.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -346.830278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.830278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.830278 (E_RNA) where: Base-Base interactions energy: -234.829 where: short stacking energy: -102.411 Base-Backbone interact. energy: -0.712 local terms energy: -111.289026 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -23.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -347.440962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.440962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.440962 (E_RNA) where: Base-Base interactions energy: -225.314 where: short stacking energy: -101.458 Base-Backbone interact. energy: 0.912 local terms energy: -123.038693 where: bonds (distance) C4'-P energy: -29.427 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -28.064 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -20.974 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: 9, replica: 1 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -259.803071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.803071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.803071 (E_RNA) where: Base-Base interactions energy: -159.574 where: short stacking energy: -77.210 Base-Backbone interact. energy: 0.941 local terms energy: -101.170221 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.949 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -7.386 tors. eta vs tors. theta energy: -15.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -146.578799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.578799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.578799 (E_RNA) where: Base-Base interactions energy: -58.877 where: short stacking energy: -39.548 Base-Backbone interact. energy: -0.968 local terms energy: -86.733643 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -23.122 flat angles P-C4'-P energy: -17.023 tors. eta vs tors. theta energy: 6.700 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: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -528.278820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.278820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.278820 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -141.409 Base-Backbone interact. energy: -1.199 local terms energy: -150.325020 where: bonds (distance) C4'-P energy: -28.547 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -22.481 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: 2, replica: 3 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -531.822137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.822137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.822137 (E_RNA) where: Base-Base interactions energy: -380.124 where: short stacking energy: -158.749 Base-Backbone interact. energy: -1.109 local terms energy: -150.589888 where: bonds (distance) C4'-P energy: -18.936 bonds (distance) P-C4' energy: -30.281 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -47.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -472.885016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.885016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.885016 (E_RNA) where: Base-Base interactions energy: -319.188 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.110 local terms energy: -153.587218 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -44.166 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: 4 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -482.078738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.078738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.078738 (E_RNA) where: Base-Base interactions energy: -325.804 where: short stacking energy: -139.398 Base-Backbone interact. energy: -0.361 local terms energy: -155.913315 where: bonds (distance) C4'-P energy: -29.866 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -32.112 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -401.051299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.051299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.051299 (E_RNA) where: Base-Base interactions energy: -271.934 where: short stacking energy: -121.115 Base-Backbone interact. energy: 0.065 local terms energy: -129.181903 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -29.363 flat angles P-C4'-P energy: -17.976 tors. eta vs tors. theta energy: -28.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -365.875903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.875903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.875903 (E_RNA) where: Base-Base interactions energy: -227.350 where: short stacking energy: -99.468 Base-Backbone interact. energy: -0.280 local terms energy: -138.245352 where: bonds (distance) C4'-P energy: -29.241 bonds (distance) P-C4' energy: -32.801 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -20.483 tors. eta vs tors. theta energy: -23.197 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -349.867012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.867012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.867012 (E_RNA) where: Base-Base interactions energy: -215.665 where: short stacking energy: -106.415 Base-Backbone interact. energy: -0.847 local terms energy: -133.355385 where: bonds (distance) C4'-P energy: -29.010 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -31.238 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -26.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -333.001889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.001889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.001889 (E_RNA) where: Base-Base interactions energy: -218.114 where: short stacking energy: -102.976 Base-Backbone interact. energy: 0.307 local terms energy: -115.194914 where: bonds (distance) C4'-P energy: -22.746 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -23.637 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -20.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -259.982544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.982544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.982544 (E_RNA) where: Base-Base interactions energy: -161.493 where: short stacking energy: -70.383 Base-Backbone interact. energy: 0.304 local terms energy: -98.793005 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -26.826 flat angles C4'-P-C4' energy: -29.160 flat angles P-C4'-P energy: -9.903 tors. eta vs tors. theta energy: -8.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -136.039588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.039588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.039588 (E_RNA) where: Base-Base interactions energy: -58.031 where: short stacking energy: -42.348 Base-Backbone interact. energy: 0.065 local terms energy: -78.073328 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -19.858 flat angles C4'-P-C4' energy: -21.890 flat angles P-C4'-P energy: -13.354 tors. eta vs tors. theta energy: -5.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -532.475703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.475703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.475703 (E_RNA) where: Base-Base interactions energy: -368.734 where: short stacking energy: -160.757 Base-Backbone interact. energy: -0.621 local terms energy: -163.120643 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -33.774 flat angles P-C4'-P energy: -21.271 tors. eta vs tors. theta energy: -45.981 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -506.290281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.290281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.290281 (E_RNA) where: Base-Base interactions energy: -365.237 where: short stacking energy: -135.893 Base-Backbone interact. energy: -1.272 local terms energy: -139.781468 where: bonds (distance) C4'-P energy: -27.071 bonds (distance) P-C4' energy: -32.562 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -32.419 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -465.824295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.824295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.824295 (E_RNA) where: Base-Base interactions energy: -320.424 where: short stacking energy: -141.050 Base-Backbone interact. energy: -1.586 local terms energy: -143.813902 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -19.096 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -479.813662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.813662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.813662 (E_RNA) where: Base-Base interactions energy: -330.762 where: short stacking energy: -161.186 Base-Backbone interact. energy: -0.766 local terms energy: -148.285969 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -18.143 tors. eta vs tors. theta energy: -42.836 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: 8 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -408.070341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.070341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.070341 (E_RNA) where: Base-Base interactions energy: -267.017 where: short stacking energy: -117.173 Base-Backbone interact. energy: -0.720 local terms energy: -140.333080 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -29.340 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -34.343 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: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -359.293910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.293910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.293910 (E_RNA) where: Base-Base interactions energy: -222.258 where: short stacking energy: -100.093 Base-Backbone interact. energy: -0.769 local terms energy: -136.266799 where: bonds (distance) C4'-P energy: -26.393 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -21.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -353.447439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.447439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.447439 (E_RNA) where: Base-Base interactions energy: -227.330 where: short stacking energy: -119.231 Base-Backbone interact. energy: -0.258 local terms energy: -125.858752 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -22.198 flat angles C4'-P-C4' energy: -29.362 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -20.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -328.835767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.835767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.835767 (E_RNA) where: Base-Base interactions energy: -204.424 where: short stacking energy: -102.897 Base-Backbone interact. energy: 2.170 local terms energy: -126.581675 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -23.210 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: 1 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -269.994075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.994075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.994075 (E_RNA) where: Base-Base interactions energy: -179.561 where: short stacking energy: -88.627 Base-Backbone interact. energy: 0.240 local terms energy: -90.672784 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -27.016 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -6.132 tors. eta vs tors. theta energy: -8.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -137.054164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.054164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.054164 (E_RNA) where: Base-Base interactions energy: -52.794 where: short stacking energy: -49.451 Base-Backbone interact. energy: -0.522 local terms energy: -83.737928 where: bonds (distance) C4'-P energy: -21.259 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -16.432 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: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -540.625391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.625391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.625391 (E_RNA) where: Base-Base interactions energy: -370.449 where: short stacking energy: -158.495 Base-Backbone interact. energy: -0.613 local terms energy: -169.563985 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -31.884 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -29.023 tors. eta vs tors. theta energy: -44.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -521.786449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.786449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.786449 (E_RNA) where: Base-Base interactions energy: -380.342 where: short stacking energy: -148.004 Base-Backbone interact. energy: -0.219 local terms energy: -141.225548 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -31.959 flat angles P-C4'-P energy: -20.981 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: 3, replica: 7 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -498.662939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.662939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.662939 (E_RNA) where: Base-Base interactions energy: -341.943 where: short stacking energy: -143.893 Base-Backbone interact. energy: -0.048 local terms energy: -156.671892 where: bonds (distance) C4'-P energy: -31.650 bonds (distance) P-C4' energy: -32.054 flat angles C4'-P-C4' energy: -28.731 flat angles P-C4'-P energy: -22.375 tors. eta vs tors. theta energy: -41.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -491.607096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.607096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.607096 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -151.472 Base-Backbone interact. energy: -1.443 local terms energy: -141.444838 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -37.649 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: 5, replica: 8 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -407.896823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.896823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.896823 (E_RNA) where: Base-Base interactions energy: -280.468 where: short stacking energy: -144.180 Base-Backbone interact. energy: 1.218 local terms energy: -128.646070 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -20.961 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -19.623 tors. eta vs tors. theta energy: -35.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -375.777958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.777958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.777958 (E_RNA) where: Base-Base interactions energy: -250.032 where: short stacking energy: -121.627 Base-Backbone interact. energy: -0.668 local terms energy: -125.078136 where: bonds (distance) C4'-P energy: -26.802 bonds (distance) P-C4' energy: -27.276 flat angles C4'-P-C4' energy: -27.293 flat angles P-C4'-P energy: -15.715 tors. eta vs tors. theta energy: -27.992 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: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -348.878228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.878228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.878228 (E_RNA) where: Base-Base interactions energy: -238.742 where: short stacking energy: -106.167 Base-Backbone interact. energy: -0.433 local terms energy: -109.703543 where: bonds (distance) C4'-P energy: -20.536 bonds (distance) P-C4' energy: -25.525 flat angles C4'-P-C4' energy: -33.389 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: -18.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -340.451899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.451899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.451899 (E_RNA) where: Base-Base interactions energy: -220.283 where: short stacking energy: -114.809 Base-Backbone interact. energy: -0.103 local terms energy: -120.066666 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -14.829 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -265.748383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.748383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.748383 (E_RNA) where: Base-Base interactions energy: -179.369 where: short stacking energy: -69.830 Base-Backbone interact. energy: -0.841 local terms energy: -85.538566 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -9.624 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -8.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -180.435737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.435737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.435737 (E_RNA) where: Base-Base interactions energy: -82.498 where: short stacking energy: -53.779 Base-Backbone interact. energy: -1.770 local terms energy: -96.167124 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -23.509 flat angles P-C4'-P energy: -15.480 tors. eta vs tors. theta energy: -5.365 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: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -532.511006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.511006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.511006 (E_RNA) where: Base-Base interactions energy: -370.610 where: short stacking energy: -161.790 Base-Backbone interact. energy: -1.675 local terms energy: -160.225916 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -32.721 flat angles C4'-P-C4' energy: -31.331 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -525.963429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.963429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.963429 (E_RNA) where: Base-Base interactions energy: -377.682 where: short stacking energy: -144.655 Base-Backbone interact. energy: 1.883 local terms energy: -150.164549 where: bonds (distance) C4'-P energy: -33.732 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -35.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -495.787265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.787265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.787265 (E_RNA) where: Base-Base interactions energy: -349.414 where: short stacking energy: -155.592 Base-Backbone interact. energy: -1.392 local terms energy: -144.980455 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -17.446 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: 4, replica: 7 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -465.233200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.233200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.233200 (E_RNA) where: Base-Base interactions energy: -317.333 where: short stacking energy: -142.291 Base-Backbone interact. energy: -1.079 local terms energy: -146.821292 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -42.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -404.798382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.798382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.798382 (E_RNA) where: Base-Base interactions energy: -264.719 where: short stacking energy: -127.363 Base-Backbone interact. energy: -0.063 local terms energy: -140.015687 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -36.491 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -392.642599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.642599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.642599 (E_RNA) where: Base-Base interactions energy: -251.588 where: short stacking energy: -116.993 Base-Backbone interact. energy: -0.930 local terms energy: -140.124177 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -32.898 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -20.899 tors. eta vs tors. theta energy: -32.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -333.003334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.003334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.003334 (E_RNA) where: Base-Base interactions energy: -209.750 where: short stacking energy: -104.910 Base-Backbone interact. energy: -1.143 local terms energy: -122.110132 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -328.416974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.416974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.416974 (E_RNA) where: Base-Base interactions energy: -208.368 where: short stacking energy: -102.301 Base-Backbone interact. energy: -0.996 local terms energy: -119.052203 where: bonds (distance) C4'-P energy: -22.486 bonds (distance) P-C4' energy: -32.639 flat angles C4'-P-C4' energy: -23.259 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -22.447 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: 9, replica: 1 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -295.591337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.591337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.591337 (E_RNA) where: Base-Base interactions energy: -185.681 where: short stacking energy: -90.903 Base-Backbone interact. energy: -0.176 local terms energy: -109.734571 where: bonds (distance) C4'-P energy: -22.464 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -24.753 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -19.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -183.013622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.013622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.013622 (E_RNA) where: Base-Base interactions energy: -96.972 where: short stacking energy: -57.091 Base-Backbone interact. energy: -0.702 local terms energy: -85.339161 where: bonds (distance) C4'-P energy: -29.394 bonds (distance) P-C4' energy: -19.816 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -9.154 tors. eta vs tors. theta energy: 0.502 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: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -532.421019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.421019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.421019 (E_RNA) where: Base-Base interactions energy: -370.339 where: short stacking energy: -154.109 Base-Backbone interact. energy: -0.302 local terms energy: -161.779923 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -23.202 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -520.865082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.865082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.865082 (E_RNA) where: Base-Base interactions energy: -376.001 where: short stacking energy: -137.577 Base-Backbone interact. energy: -0.703 local terms energy: -144.160684 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -38.233 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: 3, replica: 4 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -490.624340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.624340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.624340 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -150.378 Base-Backbone interact. energy: 0.204 local terms energy: -145.870702 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -30.172 flat angles P-C4'-P energy: -18.199 tors. eta vs tors. theta energy: -35.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -473.065062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.065062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.065062 (E_RNA) where: Base-Base interactions energy: -318.071 where: short stacking energy: -139.862 Base-Backbone interact. energy: -0.225 local terms energy: -154.769029 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -32.452 flat angles C4'-P-C4' energy: -29.845 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -39.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -422.646972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.646972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.646972 (E_RNA) where: Base-Base interactions energy: -286.692 where: short stacking energy: -134.143 Base-Backbone interact. energy: 0.096 local terms energy: -136.050974 where: bonds (distance) C4'-P energy: -25.426 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -400.474942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.474942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.474942 (E_RNA) where: Base-Base interactions energy: -256.161 where: short stacking energy: -126.166 Base-Backbone interact. energy: -0.797 local terms energy: -143.517348 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -35.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -341.720229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.720229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.720229 (E_RNA) where: Base-Base interactions energy: -210.498 where: short stacking energy: -111.594 Base-Backbone interact. energy: -0.144 local terms energy: -131.078672 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -25.837 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -24.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -367.860360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.860360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.860360 (E_RNA) where: Base-Base interactions energy: -250.587 where: short stacking energy: -118.863 Base-Backbone interact. energy: -0.987 local terms energy: -116.286492 where: bonds (distance) C4'-P energy: -19.256 bonds (distance) P-C4' energy: -26.059 flat angles C4'-P-C4' energy: -26.419 flat angles P-C4'-P energy: -15.467 tors. eta vs tors. theta energy: -29.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -302.406790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.406790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.406790 (E_RNA) where: Base-Base interactions energy: -192.244 where: short stacking energy: -88.624 Base-Backbone interact. energy: 3.278 local terms energy: -113.441462 where: bonds (distance) C4'-P energy: -9.902 bonds (distance) P-C4' energy: -33.512 flat angles C4'-P-C4' energy: -27.366 flat angles P-C4'-P energy: -21.345 tors. eta vs tors. theta energy: -21.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -177.664024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.664024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.664024 (E_RNA) where: Base-Base interactions energy: -97.672 where: short stacking energy: -55.906 Base-Backbone interact. energy: -0.028 local terms energy: -79.963882 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -18.713 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: 4.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -525.392341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.392341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392341 (E_RNA) where: Base-Base interactions energy: -360.785 where: short stacking energy: -152.761 Base-Backbone interact. energy: -0.566 local terms energy: -164.041785 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -33.333 flat angles C4'-P-C4' energy: -37.120 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -40.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -513.233890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.233890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.233890 (E_RNA) where: Base-Base interactions energy: -383.448 where: short stacking energy: -146.477 Base-Backbone interact. energy: -0.434 local terms energy: -129.351660 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -30.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -496.808488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.808488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.808488 (E_RNA) where: Base-Base interactions energy: -348.470 where: short stacking energy: -157.478 Base-Backbone interact. energy: -0.452 local terms energy: -147.886399 where: bonds (distance) C4'-P energy: -26.821 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -41.236 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: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -467.997027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.997027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.997027 (E_RNA) where: Base-Base interactions energy: -337.795 where: short stacking energy: -143.374 Base-Backbone interact. energy: -0.208 local terms energy: -129.993974 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -24.064 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -16.341 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: 5, replica: 8 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -418.607585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.607585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.607585 (E_RNA) where: Base-Base interactions energy: -273.499 where: short stacking energy: -131.848 Base-Backbone interact. energy: -0.015 local terms energy: -145.093506 where: bonds (distance) C4'-P energy: -32.807 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -28.781 flat angles P-C4'-P energy: -17.983 tors. eta vs tors. theta energy: -38.556 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: 10 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -393.411273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.411273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.411273 (E_RNA) where: Base-Base interactions energy: -259.465 where: short stacking energy: -110.508 Base-Backbone interact. energy: -0.594 local terms energy: -133.351748 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -32.631 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: 5 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -359.907329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.907329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.907329 (E_RNA) where: Base-Base interactions energy: -236.446 where: short stacking energy: -108.498 Base-Backbone interact. energy: 0.564 local terms energy: -124.025631 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.954 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -25.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -348.982611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.982611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.982611 (E_RNA) where: Base-Base interactions energy: -226.140 where: short stacking energy: -125.749 Base-Backbone interact. energy: -0.104 local terms energy: -122.738330 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -27.351 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -24.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -323.107562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.107562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.107562 (E_RNA) where: Base-Base interactions energy: -196.899 where: short stacking energy: -94.919 Base-Backbone interact. energy: -0.860 local terms energy: -125.348619 where: bonds (distance) C4'-P energy: -27.794 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -15.023 tors. eta vs tors. theta energy: -23.415 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: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -155.939059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.939059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.939059 (E_RNA) where: Base-Base interactions energy: -65.250 where: short stacking energy: -59.884 Base-Backbone interact. energy: -0.492 local terms energy: -90.197033 where: bonds (distance) C4'-P energy: -15.745 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -21.759 flat angles P-C4'-P energy: -17.471 tors. eta vs tors. theta energy: -8.036 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: 1, replica: 3 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -530.968644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.968644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.968644 (E_RNA) where: Base-Base interactions energy: -370.262 where: short stacking energy: -155.874 Base-Backbone interact. energy: -1.332 local terms energy: -159.374476 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -34.503 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -495.377942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.377942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.377942 (E_RNA) where: Base-Base interactions energy: -354.589 where: short stacking energy: -158.404 Base-Backbone interact. energy: -0.540 local terms energy: -140.249589 where: bonds (distance) C4'-P energy: -22.943 bonds (distance) P-C4' energy: -22.693 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -39.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -525.253040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.253040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.253040 (E_RNA) where: Base-Base interactions energy: -371.478 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.424 local terms energy: -153.350826 where: bonds (distance) C4'-P energy: -31.432 bonds (distance) P-C4' energy: -31.224 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -26.046 tors. eta vs tors. theta energy: -36.177 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: 8 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -427.055960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.055960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.055960 (E_RNA) where: Base-Base interactions energy: -279.614 where: short stacking energy: -126.217 Base-Backbone interact. energy: -0.370 local terms energy: -147.072112 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.564 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -21.239 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -447.565280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.565280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.565280 (E_RNA) where: Base-Base interactions energy: -320.208 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.216 local terms energy: -127.140730 where: bonds (distance) C4'-P energy: -18.277 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -29.546 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -31.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -378.870860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.870860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.870860 (E_RNA) where: Base-Base interactions energy: -247.991 where: short stacking energy: -112.308 Base-Backbone interact. energy: -0.450 local terms energy: -130.430265 where: bonds (distance) C4'-P energy: -28.028 bonds (distance) P-C4' energy: -30.986 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -27.499 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: 5 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -348.444227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.444227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.444227 (E_RNA) where: Base-Base interactions energy: -231.095 where: short stacking energy: -106.109 Base-Backbone interact. energy: -0.304 local terms energy: -117.045240 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -19.320 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -17.911 tors. eta vs tors. theta energy: -23.626 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: 1 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -329.861092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.861092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.861092 (E_RNA) where: Base-Base interactions energy: -225.492 where: short stacking energy: -95.956 Base-Backbone interact. energy: -0.094 local terms energy: -104.274451 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -21.978 flat angles P-C4'-P energy: -14.868 tors. eta vs tors. theta energy: -19.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -334.543936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.543936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.543936 (E_RNA) where: Base-Base interactions energy: -222.560 where: short stacking energy: -112.638 Base-Backbone interact. energy: -0.128 local terms energy: -111.856371 where: bonds (distance) C4'-P energy: -19.629 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -24.486 flat angles P-C4'-P energy: -15.528 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -153.447237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.447237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.447237 (E_RNA) where: Base-Base interactions energy: -69.324 where: short stacking energy: -66.740 Base-Backbone interact. energy: 0.651 local terms energy: -84.774141 where: bonds (distance) C4'-P energy: -19.501 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -23.313 flat angles P-C4'-P energy: -14.577 tors. eta vs tors. theta energy: -1.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -530.131252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.131252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.131252 (E_RNA) where: Base-Base interactions energy: -375.145 where: short stacking energy: -152.041 Base-Backbone interact. energy: -0.679 local terms energy: -154.307512 where: bonds (distance) C4'-P energy: -31.797 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -497.227891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.227891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.227891 (E_RNA) where: Base-Base interactions energy: -341.363 where: short stacking energy: -155.652 Base-Backbone interact. energy: 1.414 local terms energy: -157.278843 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -42.572 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -510.999406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.999406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999406 (E_RNA) where: Base-Base interactions energy: -360.642 where: short stacking energy: -142.565 Base-Backbone interact. energy: -0.258 local terms energy: -150.099400 where: bonds (distance) C4'-P energy: -31.763 bonds (distance) P-C4' energy: -31.438 flat angles C4'-P-C4' energy: -25.719 flat angles P-C4'-P energy: -19.201 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: 4, replica: 8 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -397.852536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.852536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.852536 (E_RNA) where: Base-Base interactions energy: -262.661 where: short stacking energy: -119.860 Base-Backbone interact. energy: -0.920 local terms energy: -134.271958 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -30.600 flat angles C4'-P-C4' energy: -30.612 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -27.730 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: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -459.848359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.848359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.848359 (E_RNA) where: Base-Base interactions energy: -318.294 where: short stacking energy: -135.810 Base-Backbone interact. energy: -2.063 local terms energy: -139.491015 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.567 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -26.061 tors. eta vs tors. theta energy: -32.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -390.876011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.876011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.876011 (E_RNA) where: Base-Base interactions energy: -271.609 where: short stacking energy: -128.017 Base-Backbone interact. energy: -0.215 local terms energy: -119.052624 where: bonds (distance) C4'-P energy: -20.950 bonds (distance) P-C4' energy: -25.148 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -27.716 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: 206 Temperature: 1.200000 Total energy: -336.979018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.979018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.979018 (E_RNA) where: Base-Base interactions energy: -219.070 where: short stacking energy: -92.643 Base-Backbone interact. energy: 0.612 local terms energy: -118.520487 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -14.228 tors. eta vs tors. theta energy: -19.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -297.588511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.588511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.588511 (E_RNA) where: Base-Base interactions energy: -190.813 where: short stacking energy: -100.883 Base-Backbone interact. energy: 1.370 local terms energy: -108.145860 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -16.086 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -15.742 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -311.707722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.707722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.707722 (E_RNA) where: Base-Base interactions energy: -195.631 where: short stacking energy: -95.206 Base-Backbone interact. energy: 0.422 local terms energy: -116.497821 where: bonds (distance) C4'-P energy: -24.941 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.122 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -25.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -145.567985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.567985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.567985 (E_RNA) where: Base-Base interactions energy: -52.780 where: short stacking energy: -50.304 Base-Backbone interact. energy: 0.340 local terms energy: -93.128061 where: bonds (distance) C4'-P energy: -29.767 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -19.323 flat angles P-C4'-P energy: -14.460 tors. eta vs tors. theta energy: -5.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -532.535171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.535171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.535171 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -156.907 Base-Backbone interact. energy: -0.159 local terms energy: -160.645382 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -32.283 flat angles C4'-P-C4' energy: -31.896 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -44.060 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: 207 Temperature: 0.950000 Total energy: -515.764927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.764927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.764927 (E_RNA) where: Base-Base interactions energy: -363.159 where: short stacking energy: -131.259 Base-Backbone interact. energy: -1.821 local terms energy: -150.784249 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -32.341 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -499.006349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.006349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.006349 (E_RNA) where: Base-Base interactions energy: -340.778 where: short stacking energy: -151.580 Base-Backbone interact. energy: -0.255 local terms energy: -157.973387 where: bonds (distance) C4'-P energy: -32.640 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -43.257 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: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -463.582800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.582800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.582800 (E_RNA) where: Base-Base interactions energy: -321.367 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.264 local terms energy: -141.951462 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -22.860 flat angles C4'-P-C4' energy: -31.649 flat angles P-C4'-P energy: -20.857 tors. eta vs tors. theta energy: -42.282 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: 8 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -407.844244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.844244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.844244 (E_RNA) where: Base-Base interactions energy: -276.374 where: short stacking energy: -125.736 Base-Backbone interact. energy: -0.307 local terms energy: -131.163253 where: bonds (distance) C4'-P energy: -26.572 bonds (distance) P-C4' energy: -19.780 flat angles C4'-P-C4' energy: -27.721 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -339.964779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.964779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.964779 (E_RNA) where: Base-Base interactions energy: -219.318 where: short stacking energy: -93.960 Base-Backbone interact. energy: -0.410 local terms energy: -120.236385 where: bonds (distance) C4'-P energy: -20.612 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -15.929 tors. eta vs tors. theta energy: -20.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -383.036967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.036967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.036967 (E_RNA) where: Base-Base interactions energy: -256.338 where: short stacking energy: -125.580 Base-Backbone interact. energy: -0.876 local terms energy: -125.822954 where: bonds (distance) C4'-P energy: -27.472 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -13.183 tors. eta vs tors. theta energy: -29.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -335.848422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.848422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.848422 (E_RNA) where: Base-Base interactions energy: -215.010 where: short stacking energy: -107.732 Base-Backbone interact. energy: 0.003 local terms energy: -120.842084 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -33.651 flat angles C4'-P-C4' energy: -24.540 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -17.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -305.457960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.457960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.457960 (E_RNA) where: Base-Base interactions energy: -198.332 where: short stacking energy: -95.032 Base-Backbone interact. energy: 1.534 local terms energy: -108.660076 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -14.837 tors. eta vs tors. theta energy: -21.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -160.043531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.043531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.043531 (E_RNA) where: Base-Base interactions energy: -83.877 where: short stacking energy: -58.038 Base-Backbone interact. energy: 0.748 local terms energy: -76.915020 where: bonds (distance) C4'-P energy: -23.361 bonds (distance) P-C4' energy: -15.532 flat angles C4'-P-C4' energy: -18.878 flat angles P-C4'-P energy: -14.768 tors. eta vs tors. theta energy: -4.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -543.898261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898261 (E_RNA) where: Base-Base interactions energy: -377.187 where: short stacking energy: -165.175 Base-Backbone interact. energy: -1.172 local terms energy: -165.538986 where: bonds (distance) C4'-P energy: -32.154 bonds (distance) P-C4' energy: -31.936 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -45.641 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: 6 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -527.334553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.334553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.334553 (E_RNA) where: Base-Base interactions energy: -379.956 where: short stacking energy: -154.058 Base-Backbone interact. energy: -0.960 local terms energy: -146.417921 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -23.246 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -42.622 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: 7 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -467.745722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.745722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.745722 (E_RNA) where: Base-Base interactions energy: -320.608 where: short stacking energy: -143.569 Base-Backbone interact. energy: 0.325 local terms energy: -147.462348 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -33.363 flat angles C4'-P-C4' energy: -31.573 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -481.988272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.988272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.988272 (E_RNA) where: Base-Base interactions energy: -333.625 where: short stacking energy: -149.628 Base-Backbone interact. energy: -1.002 local terms energy: -147.361179 where: bonds (distance) C4'-P energy: -17.381 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -389.715190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.715190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.715190 (E_RNA) where: Base-Base interactions energy: -252.228 where: short stacking energy: -121.557 Base-Backbone interact. energy: -0.027 local terms energy: -137.460045 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -28.770 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -19.060 tors. eta vs tors. theta energy: -31.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -367.159250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.159250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.159250 (E_RNA) where: Base-Base interactions energy: -261.972 where: short stacking energy: -110.293 Base-Backbone interact. energy: -1.252 local terms energy: -103.934770 where: bonds (distance) C4'-P energy: -16.203 bonds (distance) P-C4' energy: -19.745 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -24.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -383.808572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.808572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.808572 (E_RNA) where: Base-Base interactions energy: -246.595 where: short stacking energy: -118.273 Base-Backbone interact. energy: -1.317 local terms energy: -135.895670 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -18.816 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -341.627350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.627350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.627350 (E_RNA) where: Base-Base interactions energy: -223.183 where: short stacking energy: -110.709 Base-Backbone interact. energy: 0.742 local terms energy: -119.186651 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -26.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -319.250393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.250393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250393 (E_RNA) where: Base-Base interactions energy: -217.271 where: short stacking energy: -109.512 Base-Backbone interact. energy: -0.936 local terms energy: -101.043025 where: bonds (distance) C4'-P energy: -17.695 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -19.267 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -19.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -147.867806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.867806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.867806 (E_RNA) where: Base-Base interactions energy: -52.938 where: short stacking energy: -48.333 Base-Backbone interact. energy: -1.497 local terms energy: -93.432229 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -26.676 flat angles C4'-P-C4' energy: -23.682 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: 2.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -534.008351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.008351 (E_RNA) where: Base-Base interactions energy: -366.847 where: short stacking energy: -157.998 Base-Backbone interact. energy: -1.588 local terms energy: -165.573265 where: bonds (distance) C4'-P energy: -32.309 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -22.644 tors. eta vs tors. theta energy: -45.647 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: 2, replica: 6 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -527.495729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.495729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.495729 (E_RNA) where: Base-Base interactions energy: -380.048 where: short stacking energy: -152.571 Base-Backbone interact. energy: -0.384 local terms energy: -147.064029 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -478.186447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.186447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.186447 (E_RNA) where: Base-Base interactions energy: -319.255 where: short stacking energy: -145.983 Base-Backbone interact. energy: -2.311 local terms energy: -156.620029 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -33.324 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -41.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -464.450502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.450502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.450502 (E_RNA) where: Base-Base interactions energy: -331.922 where: short stacking energy: -134.060 Base-Backbone interact. energy: -0.564 local terms energy: -131.965080 where: bonds (distance) C4'-P energy: -21.261 bonds (distance) P-C4' energy: -28.027 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -38.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -404.836519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.836519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.836519 (E_RNA) where: Base-Base interactions energy: -269.776 where: short stacking energy: -140.717 Base-Backbone interact. energy: -0.291 local terms energy: -134.768856 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -14.958 tors. eta vs tors. theta energy: -34.541 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: 6, replica: 10 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -395.080324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.080324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.080324 (E_RNA) where: Base-Base interactions energy: -255.510 where: short stacking energy: -129.192 Base-Backbone interact. energy: -0.042 local terms energy: -139.528592 where: bonds (distance) C4'-P energy: -23.123 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -34.582 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -374.172903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.172903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.172903 (E_RNA) where: Base-Base interactions energy: -245.583 where: short stacking energy: -114.394 Base-Backbone interact. energy: -0.389 local terms energy: -128.200845 where: bonds (distance) C4'-P energy: -16.255 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -30.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -350.988507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.988507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.988507 (E_RNA) where: Base-Base interactions energy: -217.545 where: short stacking energy: -120.838 Base-Backbone interact. energy: -0.675 local terms energy: -132.768431 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -29.990 flat angles C4'-P-C4' energy: -27.711 flat angles P-C4'-P energy: -14.612 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -322.100268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.100268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.100268 (E_RNA) where: Base-Base interactions energy: -197.093 where: short stacking energy: -89.732 Base-Backbone interact. energy: 1.617 local terms energy: -126.623599 where: bonds (distance) C4'-P energy: -25.925 bonds (distance) P-C4' energy: -31.746 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -18.593 tors. eta vs tors. theta energy: -21.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -140.707837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.707837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.707837 (E_RNA) where: Base-Base interactions energy: -38.919 where: short stacking energy: -37.891 Base-Backbone interact. energy: -0.707 local terms energy: -101.082161 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -24.234 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: 4.160 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: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -530.946791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.946791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.946791 (E_RNA) where: Base-Base interactions energy: -369.533 where: short stacking energy: -159.347 Base-Backbone interact. energy: -0.211 local terms energy: -161.203234 where: bonds (distance) C4'-P energy: -29.800 bonds (distance) P-C4' energy: -30.385 flat angles C4'-P-C4' energy: -36.426 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -44.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -520.685535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.685535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.685535 (E_RNA) where: Base-Base interactions energy: -370.478 where: short stacking energy: -148.672 Base-Backbone interact. energy: -0.458 local terms energy: -149.750208 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -40.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -480.196633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.196633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.196633 (E_RNA) where: Base-Base interactions energy: -331.953 where: short stacking energy: -136.863 Base-Backbone interact. energy: 2.697 local terms energy: -150.941507 where: bonds (distance) C4'-P energy: -25.429 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -34.469 flat angles P-C4'-P energy: -25.917 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -454.807960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.807960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.807960 (E_RNA) where: Base-Base interactions energy: -318.454 where: short stacking energy: -153.472 Base-Backbone interact. energy: -1.160 local terms energy: -135.194036 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -25.349 flat angles C4'-P-C4' energy: -23.549 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -38.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -409.210607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.210607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.210607 (E_RNA) where: Base-Base interactions energy: -264.954 where: short stacking energy: -127.563 Base-Backbone interact. energy: -0.256 local terms energy: -144.000980 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -29.250 flat angles C4'-P-C4' energy: -31.219 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -35.003 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -392.891749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.891749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.891749 (E_RNA) where: Base-Base interactions energy: -260.286 where: short stacking energy: -126.773 Base-Backbone interact. energy: -0.082 local terms energy: -132.523824 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -25.867 flat angles C4'-P-C4' energy: -31.100 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: -34.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -372.784767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.784767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.784767 (E_RNA) where: Base-Base interactions energy: -246.027 where: short stacking energy: -114.401 Base-Backbone interact. energy: -0.611 local terms energy: -126.146781 where: bonds (distance) C4'-P energy: -21.330 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -24.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -330.804139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.804139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.804139 (E_RNA) where: Base-Base interactions energy: -210.165 where: short stacking energy: -103.281 Base-Backbone interact. energy: 0.020 local terms energy: -120.658741 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -22.732 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: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -318.141528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.141528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.141528 (E_RNA) where: Base-Base interactions energy: -208.205 where: short stacking energy: -102.151 Base-Backbone interact. energy: -0.248 local terms energy: -109.688485 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -24.454 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -17.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -157.005222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.005222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.005222 (E_RNA) where: Base-Base interactions energy: -68.158 where: short stacking energy: -55.337 Base-Backbone interact. energy: 1.886 local terms energy: -90.733315 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -24.380 flat angles P-C4'-P energy: -13.022 tors. eta vs tors. theta energy: -1.793 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: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -522.237035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.237035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.237035 (E_RNA) where: Base-Base interactions energy: -359.865 where: short stacking energy: -157.751 Base-Backbone interact. energy: -0.586 local terms energy: -161.785398 where: bonds (distance) C4'-P energy: -24.055 bonds (distance) P-C4' energy: -34.452 flat angles C4'-P-C4' energy: -37.734 flat angles P-C4'-P energy: -26.610 tors. eta vs tors. theta energy: -38.934 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: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -524.632153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.632153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.632153 (E_RNA) where: Base-Base interactions energy: -367.936 where: short stacking energy: -157.647 Base-Backbone interact. energy: -0.776 local terms energy: -155.920180 where: bonds (distance) C4'-P energy: -26.510 bonds (distance) P-C4' energy: -33.264 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -42.082 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: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -489.960391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.960391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.960391 (E_RNA) where: Base-Base interactions energy: -350.768 where: short stacking energy: -141.593 Base-Backbone interact. energy: -1.921 local terms energy: -137.271937 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -474.793001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.793001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.793001 (E_RNA) where: Base-Base interactions energy: -328.035 where: short stacking energy: -141.052 Base-Backbone interact. energy: -0.037 local terms energy: -146.720977 where: bonds (distance) C4'-P energy: -22.909 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -32.416 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -41.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -418.591413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.591413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.591413 (E_RNA) where: Base-Base interactions energy: -274.930 where: short stacking energy: -131.315 Base-Backbone interact. energy: -0.301 local terms energy: -143.360278 where: bonds (distance) C4'-P energy: -31.533 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -366.974431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.974431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.974431 (E_RNA) where: Base-Base interactions energy: -247.307 where: short stacking energy: -105.639 Base-Backbone interact. energy: 1.478 local terms energy: -121.145416 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -22.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -380.829892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.829892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.829892 (E_RNA) where: Base-Base interactions energy: -237.037 where: short stacking energy: -112.163 Base-Backbone interact. energy: -0.190 local terms energy: -143.602508 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -18.847 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -338.051356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.051356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.051356 (E_RNA) where: Base-Base interactions energy: -215.826 where: short stacking energy: -99.396 Base-Backbone interact. energy: 0.236 local terms energy: -122.461859 where: bonds (distance) C4'-P energy: -20.548 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -20.784 flat angles P-C4'-P energy: -27.035 tors. eta vs tors. theta energy: -23.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -314.161518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.161518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.161518 (E_RNA) where: Base-Base interactions energy: -204.638 where: short stacking energy: -88.607 Base-Backbone interact. energy: -0.830 local terms energy: -108.693244 where: bonds (distance) C4'-P energy: -29.938 bonds (distance) P-C4' energy: -19.073 flat angles C4'-P-C4' energy: -24.135 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -15.887 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: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -155.202721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.202721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.202721 (E_RNA) where: Base-Base interactions energy: -53.429 where: short stacking energy: -48.370 Base-Backbone interact. energy: -0.286 local terms energy: -101.487740 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -23.793 flat angles C4'-P-C4' energy: -21.367 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -6.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -533.117504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.117504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.117504 (E_RNA) where: Base-Base interactions energy: -369.418 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.785 local terms energy: -162.914366 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -43.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -520.669591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.669591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.669591 (E_RNA) where: Base-Base interactions energy: -367.805 where: short stacking energy: -138.659 Base-Backbone interact. energy: -0.594 local terms energy: -152.270281 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -25.579 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: 3, replica: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -490.221533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.221533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.221533 (E_RNA) where: Base-Base interactions energy: -341.109 where: short stacking energy: -143.881 Base-Backbone interact. energy: 0.259 local terms energy: -149.370869 where: bonds (distance) C4'-P energy: -28.658 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -39.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -459.669855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.669855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.669855 (E_RNA) where: Base-Base interactions energy: -320.065 where: short stacking energy: -134.298 Base-Backbone interact. energy: 0.481 local terms energy: -140.085358 where: bonds (distance) C4'-P energy: -27.840 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -33.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -394.280005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.280005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.280005 (E_RNA) where: Base-Base interactions energy: -256.754 where: short stacking energy: -125.565 Base-Backbone interact. energy: -0.316 local terms energy: -137.210040 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -30.949 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -17.161 tors. eta vs tors. theta energy: -27.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -377.354450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.354450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.354450 (E_RNA) where: Base-Base interactions energy: -241.990 where: short stacking energy: -114.141 Base-Backbone interact. energy: -0.352 local terms energy: -135.011745 where: bonds (distance) C4'-P energy: -30.775 bonds (distance) P-C4' energy: -29.784 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -22.151 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -348.367283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.367283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.367283 (E_RNA) where: Base-Base interactions energy: -232.420 where: short stacking energy: -102.632 Base-Backbone interact. energy: 2.036 local terms energy: -117.983502 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -22.080 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -21.920 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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -379.977825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.977825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.977825 (E_RNA) where: Base-Base interactions energy: -259.255 where: short stacking energy: -118.907 Base-Backbone interact. energy: 2.624 local terms energy: -123.347077 where: bonds (distance) C4'-P energy: -22.474 bonds (distance) P-C4' energy: -29.071 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -14.200 tors. eta vs tors. theta energy: -29.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -377.048723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.048723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.048723 (E_RNA) where: Base-Base interactions energy: -245.967 where: short stacking energy: -114.852 Base-Backbone interact. energy: -1.101 local terms energy: -129.980442 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -24.724 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: 10, replica: 9 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -146.745886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.745886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.745886 (E_RNA) where: Base-Base interactions energy: -62.517 where: short stacking energy: -58.133 Base-Backbone interact. energy: -0.544 local terms energy: -83.684091 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -26.286 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -0.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -527.986184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.986184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.986184 (E_RNA) where: Base-Base interactions energy: -369.965 where: short stacking energy: -161.507 Base-Backbone interact. energy: -0.367 local terms energy: -157.654748 where: bonds (distance) C4'-P energy: -24.529 bonds (distance) P-C4' energy: -32.629 flat angles C4'-P-C4' energy: -34.353 flat angles P-C4'-P energy: -24.640 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: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -520.248555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.248555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.248555 (E_RNA) where: Base-Base interactions energy: -371.232 where: short stacking energy: -147.951 Base-Backbone interact. energy: -2.066 local terms energy: -146.949995 where: bonds (distance) C4'-P energy: -21.347 bonds (distance) P-C4' energy: -30.738 flat angles C4'-P-C4' energy: -36.179 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -40.716 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: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -495.965236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.965236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.965236 (E_RNA) where: Base-Base interactions energy: -335.277 where: short stacking energy: -150.227 Base-Backbone interact. energy: -0.467 local terms energy: -160.222010 where: bonds (distance) C4'-P energy: -30.203 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.179 flat angles P-C4'-P energy: -24.031 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: 4, replica: 8 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -416.983212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.983212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.983212 (E_RNA) where: Base-Base interactions energy: -273.505 where: short stacking energy: -133.399 Base-Backbone interact. energy: -0.307 local terms energy: -143.171215 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -38.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -437.418940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.418940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.418940 (E_RNA) where: Base-Base interactions energy: -294.860 where: short stacking energy: -144.572 Base-Backbone interact. energy: -0.020 local terms energy: -142.538335 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -39.790 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: 1 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -345.521448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.521448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.521448 (E_RNA) where: Base-Base interactions energy: -233.535 where: short stacking energy: -103.694 Base-Backbone interact. energy: -0.777 local terms energy: -111.209627 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -11.283 tors. eta vs tors. theta energy: -16.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -352.274670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.274670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.274670 (E_RNA) where: Base-Base interactions energy: -228.438 where: short stacking energy: -116.412 Base-Backbone interact. energy: -0.256 local terms energy: -123.580189 where: bonds (distance) C4'-P energy: -21.672 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -19.484 tors. eta vs tors. theta energy: -31.556 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: 10 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -374.351969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.351969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.351969 (E_RNA) where: Base-Base interactions energy: -261.775 where: short stacking energy: -132.851 Base-Backbone interact. energy: 0.493 local terms energy: -113.070452 where: bonds (distance) C4'-P energy: -21.517 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -22.973 flat angles P-C4'-P energy: -20.463 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -372.513506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.513506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.513506 (E_RNA) where: Base-Base interactions energy: -246.542 where: short stacking energy: -113.765 Base-Backbone interact. energy: -0.083 local terms energy: -125.888050 where: bonds (distance) C4'-P energy: -27.806 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -27.860 flat angles P-C4'-P energy: -12.756 tors. eta vs tors. theta energy: -30.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -143.886326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.886326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.886326 (E_RNA) where: Base-Base interactions energy: -60.495 where: short stacking energy: -52.481 Base-Backbone interact. energy: 0.503 local terms energy: -83.894711 where: bonds (distance) C4'-P energy: -23.234 bonds (distance) P-C4' energy: -19.438 flat angles C4'-P-C4' energy: -18.135 flat angles P-C4'-P energy: -15.233 tors. eta vs tors. theta energy: -7.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -511.400547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.400547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.400547 (E_RNA) where: Base-Base interactions energy: -350.799 where: short stacking energy: -150.282 Base-Backbone interact. energy: -0.388 local terms energy: -160.213372 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -33.155 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -41.798 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -520.766600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.766600 (E_RNA) where: Base-Base interactions energy: -366.853 where: short stacking energy: -146.634 Base-Backbone interact. energy: -1.033 local terms energy: -152.880277 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -30.973 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -37.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -498.503363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.503363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.503363 (E_RNA) where: Base-Base interactions energy: -345.899 where: short stacking energy: -147.816 Base-Backbone interact. energy: -1.327 local terms energy: -151.277526 where: bonds (distance) C4'-P energy: -27.110 bonds (distance) P-C4' energy: -28.886 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -26.924 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -428.066673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.066673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.066673 (E_RNA) where: Base-Base interactions energy: -287.641 where: short stacking energy: -137.302 Base-Backbone interact. energy: -0.018 local terms energy: -140.407570 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -30.646 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -20.734 tors. eta vs tors. theta energy: -35.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -429.976004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.976004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.976004 (E_RNA) where: Base-Base interactions energy: -295.968 where: short stacking energy: -138.473 Base-Backbone interact. energy: 0.206 local terms energy: -134.213272 where: bonds (distance) C4'-P energy: -28.618 bonds (distance) P-C4' energy: -25.096 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -15.463 tors. eta vs tors. theta energy: -33.877 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: 1 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -365.780340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.780340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.780340 (E_RNA) where: Base-Base interactions energy: -252.473 where: short stacking energy: -112.924 Base-Backbone interact. energy: -0.388 local terms energy: -112.919867 where: bonds (distance) C4'-P energy: -15.870 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -21.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -379.590105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.590105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.590105 (E_RNA) where: Base-Base interactions energy: -248.381 where: short stacking energy: -122.000 Base-Backbone interact. energy: -0.711 local terms energy: -130.498294 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -28.767 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: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -339.866403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.866403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.866403 (E_RNA) where: Base-Base interactions energy: -232.061 where: short stacking energy: -100.527 Base-Backbone interact. energy: -0.677 local terms energy: -107.129224 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -24.692 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -22.591 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: 2 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -352.083403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.083403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.083403 (E_RNA) where: Base-Base interactions energy: -242.571 where: short stacking energy: -105.345 Base-Backbone interact. energy: -0.572 local terms energy: -108.940845 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -24.848 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -20.676 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: 9 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -141.060825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.060825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.060825 (E_RNA) where: Base-Base interactions energy: -52.635 where: short stacking energy: -51.654 Base-Backbone interact. energy: 0.246 local terms energy: -88.671840 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -20.799 tors. eta vs tors. theta energy: 4.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -520.328884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.328884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.328884 (E_RNA) where: Base-Base interactions energy: -367.718 where: short stacking energy: -155.804 Base-Backbone interact. energy: -0.781 local terms energy: -151.829917 where: bonds (distance) C4'-P energy: -29.422 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -29.591 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -41.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -502.914087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.914087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.914087 (E_RNA) where: Base-Base interactions energy: -352.874 where: short stacking energy: -156.416 Base-Backbone interact. energy: -0.589 local terms energy: -149.450660 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -512.955149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.955149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.955149 (E_RNA) where: Base-Base interactions energy: -359.370 where: short stacking energy: -135.411 Base-Backbone interact. energy: -0.605 local terms energy: -152.979998 where: bonds (distance) C4'-P energy: -30.450 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -35.386 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -438.396443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.396443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.396443 (E_RNA) where: Base-Base interactions energy: -294.502 where: short stacking energy: -138.711 Base-Backbone interact. energy: -0.307 local terms energy: -143.586872 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -23.443 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -32.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -430.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.872978 (E_RNA) where: Base-Base interactions energy: -287.994 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.202 local terms energy: -142.677368 where: bonds (distance) C4'-P energy: -24.850 bonds (distance) P-C4' energy: -28.543 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -37.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -379.081405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.081405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.081405 (E_RNA) where: Base-Base interactions energy: -264.851 where: short stacking energy: -112.414 Base-Backbone interact. energy: 0.427 local terms energy: -114.658125 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.953 tors. eta vs tors. theta energy: -19.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -357.849119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.849119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.849119 (E_RNA) where: Base-Base interactions energy: -249.122 where: short stacking energy: -104.032 Base-Backbone interact. energy: -0.741 local terms energy: -107.986246 where: bonds (distance) C4'-P energy: -20.287 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -15.342 tors. eta vs tors. theta energy: -19.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -430.522603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.522603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.522603 (E_RNA) where: Base-Base interactions energy: -282.207 where: short stacking energy: -135.716 Base-Backbone interact. energy: -1.789 local terms energy: -146.526330 where: bonds (distance) C4'-P energy: -27.859 bonds (distance) P-C4' energy: -31.907 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -36.691 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: 5 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -308.686039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.686039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.686039 (E_RNA) where: Base-Base interactions energy: -196.008 where: short stacking energy: -97.631 Base-Backbone interact. energy: -0.246 local terms energy: -112.432158 where: bonds (distance) C4'-P energy: -22.652 bonds (distance) P-C4' energy: -22.571 flat angles C4'-P-C4' energy: -27.059 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -18.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -159.113693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.113693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.113693 (E_RNA) where: Base-Base interactions energy: -68.569 where: short stacking energy: -68.669 Base-Backbone interact. energy: -0.525 local terms energy: -90.019088 where: bonds (distance) C4'-P energy: -20.142 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -22.479 flat angles P-C4'-P energy: -16.822 tors. eta vs tors. theta energy: -0.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -524.486172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.486172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.486172 (E_RNA) where: Base-Base interactions energy: -359.569 where: short stacking energy: -146.610 Base-Backbone interact. energy: -0.210 local terms energy: -164.707188 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -34.954 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -501.264636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.264636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.264636 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -150.900 Base-Backbone interact. energy: -0.780 local terms energy: -154.860102 where: bonds (distance) C4'-P energy: -29.594 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -26.582 tors. eta vs tors. theta energy: -40.483 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: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -516.643060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.643060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.643060 (E_RNA) where: Base-Base interactions energy: -365.144 where: short stacking energy: -144.950 Base-Backbone interact. energy: -0.176 local terms energy: -151.322952 where: bonds (distance) C4'-P energy: -34.032 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -33.332 flat angles P-C4'-P energy: -22.425 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -424.316277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.316277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.316277 (E_RNA) where: Base-Base interactions energy: -277.813 where: short stacking energy: -136.797 Base-Backbone interact. energy: -0.284 local terms energy: -146.219488 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -438.802122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.802122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.802122 (E_RNA) where: Base-Base interactions energy: -302.710 where: short stacking energy: -150.822 Base-Backbone interact. energy: 1.631 local terms energy: -137.723059 where: bonds (distance) C4'-P energy: -24.944 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -37.216 flat angles P-C4'-P energy: -14.328 tors. eta vs tors. theta energy: -40.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -345.337587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.337587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.337587 (E_RNA) where: Base-Base interactions energy: -232.285 where: short stacking energy: -78.574 Base-Backbone interact. energy: -0.023 local terms energy: -113.030394 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -18.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -427.423632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.423632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.423632 (E_RNA) where: Base-Base interactions energy: -294.092 where: short stacking energy: -129.578 Base-Backbone interact. energy: -0.136 local terms energy: -133.195698 where: bonds (distance) C4'-P energy: -18.615 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -31.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -348.247202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.247202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.247202 (E_RNA) where: Base-Base interactions energy: -233.429 where: short stacking energy: -101.232 Base-Backbone interact. energy: 0.345 local terms energy: -115.163153 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -18.825 flat angles C4'-P-C4' energy: -31.875 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -24.796 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: 5 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -328.552159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.552159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.552159 (E_RNA) where: Base-Base interactions energy: -200.951 where: short stacking energy: -93.835 Base-Backbone interact. energy: -0.013 local terms energy: -127.588124 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -27.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -161.302835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.302835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.302835 (E_RNA) where: Base-Base interactions energy: -76.316 where: short stacking energy: -53.733 Base-Backbone interact. energy: -0.312 local terms energy: -84.674278 where: bonds (distance) C4'-P energy: -19.672 bonds (distance) P-C4' energy: -23.774 flat angles C4'-P-C4' energy: -21.805 flat angles P-C4'-P energy: -15.857 tors. eta vs tors. theta energy: -3.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -523.638195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.638195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.638195 (E_RNA) where: Base-Base interactions energy: -376.722 where: short stacking energy: -156.670 Base-Backbone interact. energy: -1.083 local terms energy: -145.833167 where: bonds (distance) C4'-P energy: -27.371 bonds (distance) P-C4' energy: -24.907 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -42.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -514.431792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.431792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431792 (E_RNA) where: Base-Base interactions energy: -370.188 where: short stacking energy: -149.565 Base-Backbone interact. energy: -0.844 local terms energy: -143.400312 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -39.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -492.600364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.600364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.600364 (E_RNA) where: Base-Base interactions energy: -342.968 where: short stacking energy: -155.093 Base-Backbone interact. energy: -0.535 local terms energy: -149.097369 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -32.367 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -435.930616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.930616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.930616 (E_RNA) where: Base-Base interactions energy: -296.594 where: short stacking energy: -146.500 Base-Backbone interact. energy: 0.503 local terms energy: -139.838761 where: bonds (distance) C4'-P energy: -20.372 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -32.592 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -421.845445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.845445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.845445 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -136.666 Base-Backbone interact. energy: -0.033 local terms energy: -147.578015 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -31.665 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -33.959 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: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -453.028574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.028574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.028574 (E_RNA) where: Base-Base interactions energy: -311.752 where: short stacking energy: -145.837 Base-Backbone interact. energy: -0.257 local terms energy: -141.020041 where: bonds (distance) C4'-P energy: -27.912 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.424 flat angles P-C4'-P energy: -23.043 tors. eta vs tors. theta energy: -37.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -343.010779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.010779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.010779 (E_RNA) where: Base-Base interactions energy: -225.596 where: short stacking energy: -100.525 Base-Backbone interact. energy: 0.204 local terms energy: -117.618063 where: bonds (distance) C4'-P energy: -19.930 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -32.446 flat angles P-C4'-P energy: -17.788 tors. eta vs tors. theta energy: -18.891 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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -344.278940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.278940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.278940 (E_RNA) where: Base-Base interactions energy: -228.947 where: short stacking energy: -107.063 Base-Backbone interact. energy: -0.055 local terms energy: -115.276188 where: bonds (distance) C4'-P energy: -23.446 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -31.874 flat angles P-C4'-P energy: -9.542 tors. eta vs tors. theta energy: -22.647 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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -319.619563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.619563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.619563 (E_RNA) where: Base-Base interactions energy: -210.892 where: short stacking energy: -106.098 Base-Backbone interact. energy: 0.497 local terms energy: -109.224301 where: bonds (distance) C4'-P energy: -18.121 bonds (distance) P-C4' energy: -23.804 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -20.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -145.340719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.340719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.340719 (E_RNA) where: Base-Base interactions energy: -64.837 where: short stacking energy: -59.619 Base-Backbone interact. energy: -0.358 local terms energy: -80.145287 where: bonds (distance) C4'-P energy: -19.638 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -24.631 flat angles P-C4'-P energy: -6.491 tors. eta vs tors. theta energy: -3.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -532.366004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.366004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.366004 (E_RNA) where: Base-Base interactions energy: -375.033 where: short stacking energy: -157.553 Base-Backbone interact. energy: -0.564 local terms energy: -156.769102 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -25.331 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -524.596513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.596513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.596513 (E_RNA) where: Base-Base interactions energy: -362.931 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.795 local terms energy: -160.870202 where: bonds (distance) C4'-P energy: -29.977 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -21.880 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -487.054869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.054869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.054869 (E_RNA) where: Base-Base interactions energy: -341.810 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.776 local terms energy: -144.468892 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -34.389 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -34.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -433.864874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.864874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.864874 (E_RNA) where: Base-Base interactions energy: -287.449 where: short stacking energy: -133.224 Base-Backbone interact. energy: -1.315 local terms energy: -145.100747 where: bonds (distance) C4'-P energy: -24.651 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -35.077 flat angles P-C4'-P energy: -24.693 tors. eta vs tors. theta energy: -34.043 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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -469.899992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.899992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.899992 (E_RNA) where: Base-Base interactions energy: -329.677 where: short stacking energy: -135.061 Base-Backbone interact. energy: -0.372 local terms energy: -139.851249 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -20.321 tors. eta vs tors. theta energy: -34.188 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: 8 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -409.811629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.811629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.811629 (E_RNA) where: Base-Base interactions energy: -266.045 where: short stacking energy: -131.841 Base-Backbone interact. energy: 0.465 local terms energy: -144.231579 where: bonds (distance) C4'-P energy: -29.181 bonds (distance) P-C4' energy: -32.035 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -16.909 tors. eta vs tors. theta energy: -38.294 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: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -364.989578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.989578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.989578 (E_RNA) where: Base-Base interactions energy: -243.208 where: short stacking energy: -107.685 Base-Backbone interact. energy: -0.931 local terms energy: -120.850797 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.726 flat angles C4'-P-C4' energy: -22.092 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -19.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -347.228311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.228311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.228311 (E_RNA) where: Base-Base interactions energy: -229.422 where: short stacking energy: -108.064 Base-Backbone interact. energy: -0.203 local terms energy: -117.603873 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.981 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -17.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -335.175519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.175519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.175519 (E_RNA) where: Base-Base interactions energy: -220.281 where: short stacking energy: -98.679 Base-Backbone interact. energy: -0.239 local terms energy: -114.655496 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -20.266 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -21.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -141.767222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.767222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.767222 (E_RNA) where: Base-Base interactions energy: -51.754 where: short stacking energy: -41.069 Base-Backbone interact. energy: 1.973 local terms energy: -91.986063 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -30.717 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: 4.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -527.504820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.504820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.504820 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.381 local terms energy: -155.659203 where: bonds (distance) C4'-P energy: -29.849 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -24.328 tors. eta vs tors. theta energy: -42.476 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -517.850749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.850749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.850749 (E_RNA) where: Base-Base interactions energy: -359.858 where: short stacking energy: -138.149 Base-Backbone interact. energy: -1.105 local terms energy: -156.887702 where: bonds (distance) C4'-P energy: -29.171 bonds (distance) P-C4' energy: -28.636 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -468.775927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.775927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.775927 (E_RNA) where: Base-Base interactions energy: -316.488 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.289 local terms energy: -151.998806 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -28.001 flat angles P-C4'-P energy: -26.194 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -486.961518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.961518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961518 (E_RNA) where: Base-Base interactions energy: -334.463 where: short stacking energy: -146.988 Base-Backbone interact. energy: -0.901 local terms energy: -151.597771 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -26.085 tors. eta vs tors. theta energy: -36.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -420.969211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.969211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.969211 (E_RNA) where: Base-Base interactions energy: -286.522 where: short stacking energy: -134.924 Base-Backbone interact. energy: 0.460 local terms energy: -134.907633 where: bonds (distance) C4'-P energy: -31.229 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -24.954 flat angles P-C4'-P energy: -14.672 tors. eta vs tors. theta energy: -35.066 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: 219 Temperature: 1.150000 Total energy: -374.234518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.234518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.234518 (E_RNA) where: Base-Base interactions energy: -249.133 where: short stacking energy: -112.552 Base-Backbone interact. energy: 1.172 local terms energy: -126.273309 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -20.649 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -388.565745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.565745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.565745 (E_RNA) where: Base-Base interactions energy: -251.506 where: short stacking energy: -121.761 Base-Backbone interact. energy: -0.166 local terms energy: -136.893443 where: bonds (distance) C4'-P energy: -24.204 bonds (distance) P-C4' energy: -27.330 flat angles C4'-P-C4' energy: -32.175 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -29.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -329.556802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.556802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.556802 (E_RNA) where: Base-Base interactions energy: -207.649 where: short stacking energy: -102.433 Base-Backbone interact. energy: -0.264 local terms energy: -121.644058 where: bonds (distance) C4'-P energy: -25.065 bonds (distance) P-C4' energy: -27.047 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -332.802485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.802485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.802485 (E_RNA) where: Base-Base interactions energy: -231.860 where: short stacking energy: -98.561 Base-Backbone interact. energy: -1.042 local terms energy: -99.900555 where: bonds (distance) C4'-P energy: -19.444 bonds (distance) P-C4' energy: -20.636 flat angles C4'-P-C4' energy: -22.773 flat angles P-C4'-P energy: -11.920 tors. eta vs tors. theta energy: -25.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -141.159763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.159763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.159763 (E_RNA) where: Base-Base interactions energy: -53.551 where: short stacking energy: -53.551 Base-Backbone interact. energy: 1.384 local terms energy: -88.993073 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -19.058 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -4.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -530.172092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.172092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.172092 (E_RNA) where: Base-Base interactions energy: -374.838 where: short stacking energy: -165.310 Base-Backbone interact. energy: -0.752 local terms energy: -154.582227 where: bonds (distance) C4'-P energy: -29.470 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -30.305 flat angles P-C4'-P energy: -25.006 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: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -527.531755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.531755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.531755 (E_RNA) where: Base-Base interactions energy: -372.770 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.857 local terms energy: -153.904845 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.212 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: 220 Temperature: 1.000000 Total energy: -500.471864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.471864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.471864 (E_RNA) where: Base-Base interactions energy: -352.235 where: short stacking energy: -155.515 Base-Backbone interact. energy: -0.742 local terms energy: -147.494576 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -24.906 tors. eta vs tors. theta energy: -39.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -478.699789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.699789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.699789 (E_RNA) where: Base-Base interactions energy: -338.785 where: short stacking energy: -152.524 Base-Backbone interact. energy: -0.301 local terms energy: -139.613982 where: bonds (distance) C4'-P energy: -24.453 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -29.525 flat angles P-C4'-P energy: -16.246 tors. eta vs tors. theta energy: -41.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -418.285716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.285716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.285716 (E_RNA) where: Base-Base interactions energy: -277.229 where: short stacking energy: -125.309 Base-Backbone interact. energy: -0.196 local terms energy: -140.861245 where: bonds (distance) C4'-P energy: -31.495 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -31.045 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -32.172 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: 10 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -378.630779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.630779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.630779 (E_RNA) where: Base-Base interactions energy: -239.047 where: short stacking energy: -113.838 Base-Backbone interact. energy: -0.761 local terms energy: -138.823225 where: bonds (distance) C4'-P energy: -23.910 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -36.121 flat angles P-C4'-P energy: -18.755 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -397.451756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.451756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.451756 (E_RNA) where: Base-Base interactions energy: -267.447 where: short stacking energy: -136.604 Base-Backbone interact. energy: 0.193 local terms energy: -130.197111 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -26.103 flat angles C4'-P-C4' energy: -25.496 flat angles P-C4'-P energy: -17.149 tors. eta vs tors. theta energy: -37.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -322.487121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.487121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.487121 (E_RNA) where: Base-Base interactions energy: -215.149 where: short stacking energy: -94.472 Base-Backbone interact. energy: -0.926 local terms energy: -106.411452 where: bonds (distance) C4'-P energy: -19.223 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -16.096 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -23.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -318.877648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.877648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.877648 (E_RNA) where: Base-Base interactions energy: -202.544 where: short stacking energy: -97.276 Base-Backbone interact. energy: 0.440 local terms energy: -116.773943 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -23.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -146.991095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.991095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.991095 (E_RNA) where: Base-Base interactions energy: -67.369 where: short stacking energy: -44.749 Base-Backbone interact. energy: -0.301 local terms energy: -79.320689 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -32.805 flat angles C4'-P-C4' energy: -19.101 flat angles P-C4'-P energy: -8.008 tors. eta vs tors. theta energy: 2.395 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -534.309542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.309542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.309542 (E_RNA) where: Base-Base interactions energy: -378.875 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.927 local terms energy: -154.507563 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.077 tors. eta vs tors. theta energy: -41.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -502.419331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.419331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.419331 (E_RNA) where: Base-Base interactions energy: -348.822 where: short stacking energy: -156.049 Base-Backbone interact. energy: -1.630 local terms energy: -151.967496 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -20.515 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: 3, replica: 6 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -512.494378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.494378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.494378 (E_RNA) where: Base-Base interactions energy: -354.000 where: short stacking energy: -151.462 Base-Backbone interact. energy: -0.202 local terms energy: -158.292455 where: bonds (distance) C4'-P energy: -31.586 bonds (distance) P-C4' energy: -28.730 flat angles C4'-P-C4' energy: -28.561 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -46.380 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: 2 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -486.049548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.049548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.049548 (E_RNA) where: Base-Base interactions energy: -334.945 where: short stacking energy: -154.092 Base-Backbone interact. energy: 1.171 local terms energy: -152.276055 where: bonds (distance) C4'-P energy: -27.995 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -32.593 flat angles P-C4'-P energy: -23.371 tors. eta vs tors. theta energy: -42.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -421.971110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.971110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.971110 (E_RNA) where: Base-Base interactions energy: -285.458 where: short stacking energy: -142.183 Base-Backbone interact. energy: -0.567 local terms energy: -135.945581 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -42.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -397.156530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.156530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.156530 (E_RNA) where: Base-Base interactions energy: -257.736 where: short stacking energy: -114.502 Base-Backbone interact. energy: -0.748 local terms energy: -138.672149 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -29.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -353.593065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.593065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.593065 (E_RNA) where: Base-Base interactions energy: -228.978 where: short stacking energy: -106.951 Base-Backbone interact. energy: -0.357 local terms energy: -124.257332 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -25.300 flat angles C4'-P-C4' energy: -28.518 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -21.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -335.916216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.916216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.916216 (E_RNA) where: Base-Base interactions energy: -212.888 where: short stacking energy: -97.483 Base-Backbone interact. energy: 0.458 local terms energy: -123.485530 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -32.777 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -21.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -274.477328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.477328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.477328 (E_RNA) where: Base-Base interactions energy: -167.877 where: short stacking energy: -75.592 Base-Backbone interact. energy: -0.108 local terms energy: -106.492210 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -25.547 flat angles P-C4'-P energy: -11.477 tors. eta vs tors. theta energy: -9.713 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: 10, replica: 9 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -151.424643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.424643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.424643 (E_RNA) where: Base-Base interactions energy: -61.632 where: short stacking energy: -54.010 Base-Backbone interact. energy: 0.086 local terms energy: -89.879356 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -7.809 tors. eta vs tors. theta energy: -3.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -506.578006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.578006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.578006 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -169.063 Base-Backbone interact. energy: -0.472 local terms energy: -142.845379 where: bonds (distance) C4'-P energy: -30.755 bonds (distance) P-C4' energy: -25.250 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -521.315751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.315751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.315751 (E_RNA) where: Base-Base interactions energy: -361.964 where: short stacking energy: -149.448 Base-Backbone interact. energy: -0.210 local terms energy: -159.142472 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -23.662 tors. eta vs tors. theta energy: -40.426 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: 3, replica: 6 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -524.853925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.853925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.853925 (E_RNA) where: Base-Base interactions energy: -371.000 where: short stacking energy: -147.022 Base-Backbone interact. energy: -1.344 local terms energy: -152.510029 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -23.643 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: 4, replica: 2 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -493.786675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.786675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.786675 (E_RNA) where: Base-Base interactions energy: -338.792 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.507 local terms energy: -154.488126 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -30.809 flat angles C4'-P-C4' energy: -31.366 flat angles P-C4'-P energy: -24.523 tors. eta vs tors. theta energy: -44.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -396.096379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.096379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.096379 (E_RNA) where: Base-Base interactions energy: -255.894 where: short stacking energy: -126.820 Base-Backbone interact. energy: 0.205 local terms energy: -140.406983 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -16.076 tors. eta vs tors. theta energy: -30.477 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -400.872699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.872699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.872699 (E_RNA) where: Base-Base interactions energy: -285.047 where: short stacking energy: -127.476 Base-Backbone interact. energy: 0.382 local terms energy: -116.207712 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -8.438 tors. eta vs tors. theta energy: -29.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -362.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.009385 (E_RNA) where: Base-Base interactions energy: -236.324 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.139 local terms energy: -125.546238 where: bonds (distance) C4'-P energy: -22.019 bonds (distance) P-C4' energy: -28.119 flat angles C4'-P-C4' energy: -26.003 flat angles P-C4'-P energy: -16.365 tors. eta vs tors. theta energy: -33.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -342.971829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.971829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.971829 (E_RNA) where: Base-Base interactions energy: -215.117 where: short stacking energy: -112.077 Base-Backbone interact. energy: -0.120 local terms energy: -127.733984 where: bonds (distance) C4'-P energy: -30.766 bonds (distance) P-C4' energy: -20.599 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -16.780 tors. eta vs tors. theta energy: -34.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -251.583530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.583530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.583530 (E_RNA) where: Base-Base interactions energy: -156.040 where: short stacking energy: -87.667 Base-Backbone interact. energy: -1.138 local terms energy: -94.405215 where: bonds (distance) C4'-P energy: -24.024 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -24.913 flat angles P-C4'-P energy: -14.645 tors. eta vs tors. theta energy: -5.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -134.708086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.708086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.708086 (E_RNA) where: Base-Base interactions energy: -50.519 where: short stacking energy: -43.765 Base-Backbone interact. energy: -1.096 local terms energy: -83.092830 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -25.980 flat angles C4'-P-C4' energy: -20.126 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: 5.702 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: 4 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -507.174047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.174047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.174047 (E_RNA) where: Base-Base interactions energy: -350.063 where: short stacking energy: -156.862 Base-Backbone interact. energy: -0.734 local terms energy: -156.376612 where: bonds (distance) C4'-P energy: -29.759 bonds (distance) P-C4' energy: -30.520 flat angles C4'-P-C4' energy: -32.492 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -40.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -519.635084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.635084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.635084 (E_RNA) where: Base-Base interactions energy: -367.198 where: short stacking energy: -157.238 Base-Backbone interact. energy: -0.072 local terms energy: -152.365281 where: bonds (distance) C4'-P energy: -31.287 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -24.883 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: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -499.381153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.381153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.381153 (E_RNA) where: Base-Base interactions energy: -348.349 where: short stacking energy: -128.526 Base-Backbone interact. energy: 0.403 local terms energy: -151.434620 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -32.660 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -33.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -491.938395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.938395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.938395 (E_RNA) where: Base-Base interactions energy: -327.435 where: short stacking energy: -154.505 Base-Backbone interact. energy: -0.083 local terms energy: -164.420419 where: bonds (distance) C4'-P energy: -25.839 bonds (distance) P-C4' energy: -30.070 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -26.044 tors. eta vs tors. theta energy: -46.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -415.965999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.965999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.965999 (E_RNA) where: Base-Base interactions energy: -265.731 where: short stacking energy: -133.506 Base-Backbone interact. energy: -0.534 local terms energy: -149.701184 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -41.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -394.554697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.554697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.554697 (E_RNA) where: Base-Base interactions energy: -272.034 where: short stacking energy: -121.027 Base-Backbone interact. energy: 1.280 local terms energy: -123.801305 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -27.186 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -24.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -364.851327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.851327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.851327 (E_RNA) where: Base-Base interactions energy: -236.739 where: short stacking energy: -119.004 Base-Backbone interact. energy: -0.332 local terms energy: -127.780198 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -29.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -336.089517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.089517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.089517 (E_RNA) where: Base-Base interactions energy: -232.329 where: short stacking energy: -111.969 Base-Backbone interact. energy: -0.011 local terms energy: -103.748932 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -21.052 flat angles P-C4'-P energy: -16.928 tors. eta vs tors. theta energy: -24.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -254.519828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.519828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.519828 (E_RNA) where: Base-Base interactions energy: -169.003 where: short stacking energy: -87.855 Base-Backbone interact. energy: 1.458 local terms energy: -86.974681 where: bonds (distance) C4'-P energy: -18.483 bonds (distance) P-C4' energy: -32.778 flat angles C4'-P-C4' energy: -14.051 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -8.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -147.647830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.647830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.647830 (E_RNA) where: Base-Base interactions energy: -56.614 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.605 local terms energy: -90.429236 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -31.048 flat angles C4'-P-C4' energy: -19.179 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: 1.564 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: 3 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -528.085683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.085683 (E_RNA) where: Base-Base interactions energy: -367.654 where: short stacking energy: -167.776 Base-Backbone interact. energy: -0.094 local terms energy: -160.337148 where: bonds (distance) C4'-P energy: -32.607 bonds (distance) P-C4' energy: -28.981 flat angles C4'-P-C4' energy: -32.223 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -45.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -504.730714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.730714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.730714 (E_RNA) where: Base-Base interactions energy: -352.817 where: short stacking energy: -157.938 Base-Backbone interact. energy: 0.782 local terms energy: -152.696297 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -40.086 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: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -503.783798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.783798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.783798 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -166.676 Base-Backbone interact. energy: -0.290 local terms energy: -155.718598 where: bonds (distance) C4'-P energy: -25.503 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -46.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -492.399771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.399771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.399771 (E_RNA) where: Base-Base interactions energy: -348.962 where: short stacking energy: -133.322 Base-Backbone interact. energy: -0.419 local terms energy: -143.018270 where: bonds (distance) C4'-P energy: -21.813 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -32.642 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -37.471 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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -418.504603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504603 (E_RNA) where: Base-Base interactions energy: -278.155 where: short stacking energy: -129.895 Base-Backbone interact. energy: -1.429 local terms energy: -138.921399 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -32.033 flat angles P-C4'-P energy: -15.223 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: 6, replica: 7 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -397.520175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.520175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.520175 (E_RNA) where: Base-Base interactions energy: -282.912 where: short stacking energy: -128.812 Base-Backbone interact. energy: -0.849 local terms energy: -113.758949 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -17.479 flat angles C4'-P-C4' energy: -24.952 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -28.451 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: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -358.639916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.639916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.639916 (E_RNA) where: Base-Base interactions energy: -220.062 where: short stacking energy: -118.469 Base-Backbone interact. energy: -0.015 local terms energy: -138.562617 where: bonds (distance) C4'-P energy: -28.507 bonds (distance) P-C4' energy: -29.042 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -27.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -330.721848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.721848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.721848 (E_RNA) where: Base-Base interactions energy: -219.121 where: short stacking energy: -96.795 Base-Backbone interact. energy: -1.437 local terms energy: -110.164294 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -14.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -254.897269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.897269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.897269 (E_RNA) where: Base-Base interactions energy: -166.052 where: short stacking energy: -87.414 Base-Backbone interact. energy: -0.109 local terms energy: -88.736507 where: bonds (distance) C4'-P energy: -20.999 bonds (distance) P-C4' energy: -21.796 flat angles C4'-P-C4' energy: -26.529 flat angles P-C4'-P energy: -8.083 tors. eta vs tors. theta energy: -11.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -147.494974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.494974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.494974 (E_RNA) where: Base-Base interactions energy: -51.902 where: short stacking energy: -43.990 Base-Backbone interact. energy: -0.460 local terms energy: -95.133223 where: bonds (distance) C4'-P energy: -22.395 bonds (distance) P-C4' energy: -24.486 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -1.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -523.596911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.596911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.596911 (E_RNA) where: Base-Base interactions energy: -365.056 where: short stacking energy: -162.483 Base-Backbone interact. energy: -0.014 local terms energy: -158.526970 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -34.139 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -44.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -497.968777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.968777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.968777 (E_RNA) where: Base-Base interactions energy: -339.777 where: short stacking energy: -160.071 Base-Backbone interact. energy: -0.053 local terms energy: -158.138985 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -24.818 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: 4 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -498.449840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.449840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.449840 (E_RNA) where: Base-Base interactions energy: -336.826 where: short stacking energy: -160.699 Base-Backbone interact. energy: -0.434 local terms energy: -161.189860 where: bonds (distance) C4'-P energy: -32.153 bonds (distance) P-C4' energy: -30.947 flat angles C4'-P-C4' energy: -35.613 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -40.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -498.282630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.282630 (E_RNA) where: Base-Base interactions energy: -346.934 where: short stacking energy: -146.425 Base-Backbone interact. energy: -1.562 local terms energy: -149.786642 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -430.506313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.506313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.506313 (E_RNA) where: Base-Base interactions energy: -288.828 where: short stacking energy: -126.456 Base-Backbone interact. energy: -0.189 local terms energy: -141.488655 where: bonds (distance) C4'-P energy: -31.391 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.324 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -33.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -376.890477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.890477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.890477 (E_RNA) where: Base-Base interactions energy: -249.573 where: short stacking energy: -123.158 Base-Backbone interact. energy: -0.216 local terms energy: -127.100788 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -12.793 tors. eta vs tors. theta energy: -32.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -377.065389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.065389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.065389 (E_RNA) where: Base-Base interactions energy: -253.363 where: short stacking energy: -107.921 Base-Backbone interact. energy: -0.444 local terms energy: -123.258192 where: bonds (distance) C4'-P energy: -17.736 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -24.876 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -31.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -363.243825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.243825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.243825 (E_RNA) where: Base-Base interactions energy: -236.454 where: short stacking energy: -109.427 Base-Backbone interact. energy: -0.771 local terms energy: -126.018759 where: bonds (distance) C4'-P energy: -23.661 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -31.957 flat angles P-C4'-P energy: -15.036 tors. eta vs tors. theta energy: -30.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -264.945810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.945810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.945810 (E_RNA) where: Base-Base interactions energy: -166.108 where: short stacking energy: -94.152 Base-Backbone interact. energy: -0.584 local terms energy: -98.253678 where: bonds (distance) C4'-P energy: -19.114 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -9.810 tors. eta vs tors. theta energy: -18.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -138.540365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.540365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.540365 (E_RNA) where: Base-Base interactions energy: -35.974 where: short stacking energy: -35.617 Base-Backbone interact. energy: -0.712 local terms energy: -101.854554 where: bonds (distance) C4'-P energy: -28.389 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -0.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -529.865028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.865028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.865028 (E_RNA) where: Base-Base interactions energy: -364.432 where: short stacking energy: -156.920 Base-Backbone interact. energy: -0.841 local terms energy: -164.592160 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -42.957 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: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -497.800813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.800813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.800813 (E_RNA) where: Base-Base interactions energy: -333.284 where: short stacking energy: -156.800 Base-Backbone interact. energy: 0.190 local terms energy: -164.706788 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -29.863 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -30.996 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: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -513.492990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492990 (E_RNA) where: Base-Base interactions energy: -358.896 where: short stacking energy: -143.318 Base-Backbone interact. energy: -1.076 local terms energy: -153.521276 where: bonds (distance) C4'-P energy: -26.560 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -41.294 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: 4 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -490.619165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.619165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.619165 (E_RNA) where: Base-Base interactions energy: -335.750 where: short stacking energy: -148.319 Base-Backbone interact. energy: -0.499 local terms energy: -154.370738 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -33.723 flat angles C4'-P-C4' energy: -33.294 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -41.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -412.754151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.754151 (E_RNA) where: Base-Base interactions energy: -274.084 where: short stacking energy: -141.126 Base-Backbone interact. energy: -0.287 local terms energy: -138.383630 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -366.425647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.425647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.425647 (E_RNA) where: Base-Base interactions energy: -236.200 where: short stacking energy: -115.977 Base-Backbone interact. energy: 0.417 local terms energy: -130.643107 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -32.536 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -12.171 tors. eta vs tors. theta energy: -29.129 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: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -365.011004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.011004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.011004 (E_RNA) where: Base-Base interactions energy: -241.290 where: short stacking energy: -123.539 Base-Backbone interact. energy: 0.990 local terms energy: -124.710603 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -20.662 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -338.124633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.124633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.124633 (E_RNA) where: Base-Base interactions energy: -204.174 where: short stacking energy: -99.780 Base-Backbone interact. energy: -0.419 local terms energy: -133.531100 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -25.555 flat angles P-C4'-P energy: -17.133 tors. eta vs tors. theta energy: -33.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -288.465431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.465431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.465431 (E_RNA) where: Base-Base interactions energy: -179.212 where: short stacking energy: -79.956 Base-Backbone interact. energy: -1.052 local terms energy: -108.201775 where: bonds (distance) C4'-P energy: -24.971 bonds (distance) P-C4' energy: -31.103 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -11.854 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: 10, replica: 9 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -159.047455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.047455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.047455 (E_RNA) where: Base-Base interactions energy: -65.554 where: short stacking energy: -62.460 Base-Backbone interact. energy: 0.212 local terms energy: -93.705340 where: bonds (distance) C4'-P energy: -16.953 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.930 tors. eta vs tors. theta energy: -9.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -535.849771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.849771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.849771 (E_RNA) where: Base-Base interactions energy: -373.624 where: short stacking energy: -166.369 Base-Backbone interact. energy: -0.995 local terms energy: -161.230375 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -31.517 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.337 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: 2, replica: 6 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -520.209300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.209300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.209300 (E_RNA) where: Base-Base interactions energy: -359.409 where: short stacking energy: -144.681 Base-Backbone interact. energy: -1.078 local terms energy: -159.722239 where: bonds (distance) C4'-P energy: -27.061 bonds (distance) P-C4' energy: -34.461 flat angles C4'-P-C4' energy: -34.152 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -482.238878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.238878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.238878 (E_RNA) where: Base-Base interactions energy: -326.304 where: short stacking energy: -142.171 Base-Backbone interact. energy: -0.007 local terms energy: -155.927462 where: bonds (distance) C4'-P energy: -29.331 bonds (distance) P-C4' energy: -26.245 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: -44.200 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: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -489.018719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.018719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.018719 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -155.172 Base-Backbone interact. energy: -0.853 local terms energy: -153.988384 where: bonds (distance) C4'-P energy: -26.703 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -45.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -419.845413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.845413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.845413 (E_RNA) where: Base-Base interactions energy: -277.905 where: short stacking energy: -141.427 Base-Backbone interact. energy: -0.598 local terms energy: -141.341803 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -40.141 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -362.271199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.271199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.271199 (E_RNA) where: Base-Base interactions energy: -228.092 where: short stacking energy: -114.209 Base-Backbone interact. energy: -0.913 local terms energy: -133.266121 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.838 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: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -373.614994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.614994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.614994 (E_RNA) where: Base-Base interactions energy: -253.938 where: short stacking energy: -119.850 Base-Backbone interact. energy: -0.943 local terms energy: -118.733548 where: bonds (distance) C4'-P energy: -22.094 bonds (distance) P-C4' energy: -25.819 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -23.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -335.785427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.785427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.785427 (E_RNA) where: Base-Base interactions energy: -215.442 where: short stacking energy: -92.071 Base-Backbone interact. energy: -0.131 local terms energy: -120.212712 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -23.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -277.916297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.916297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.916297 (E_RNA) where: Base-Base interactions energy: -175.351 where: short stacking energy: -91.116 Base-Backbone interact. energy: -0.403 local terms energy: -102.161940 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -23.729 flat angles C4'-P-C4' energy: -20.895 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -16.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -144.399683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.399683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.399683 (E_RNA) where: Base-Base interactions energy: -51.827 where: short stacking energy: -43.099 Base-Backbone interact. energy: 1.543 local terms energy: -94.115536 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -23.684 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -0.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -535.627987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.627987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.627987 (E_RNA) where: Base-Base interactions energy: -363.361 where: short stacking energy: -156.200 Base-Backbone interact. energy: -0.821 local terms energy: -171.445823 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -35.080 flat angles C4'-P-C4' energy: -34.017 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -512.796373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.796373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.796373 (E_RNA) where: Base-Base interactions energy: -354.922 where: short stacking energy: -139.254 Base-Backbone interact. energy: -2.264 local terms energy: -155.610023 where: bonds (distance) C4'-P energy: -27.540 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -492.935211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.935211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.935211 (E_RNA) where: Base-Base interactions energy: -331.711 where: short stacking energy: -157.979 Base-Backbone interact. energy: -0.042 local terms energy: -161.182199 where: bonds (distance) C4'-P energy: -26.382 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -504.182010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.182010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.182010 (E_RNA) where: Base-Base interactions energy: -356.177 where: short stacking energy: -154.232 Base-Backbone interact. energy: -1.037 local terms energy: -146.967784 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -30.146 flat angles C4'-P-C4' energy: -29.538 flat angles P-C4'-P energy: -21.106 tors. eta vs tors. theta energy: -40.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -420.322898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.322898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.322898 (E_RNA) where: Base-Base interactions energy: -263.712 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.082 local terms energy: -156.528302 where: bonds (distance) C4'-P energy: -36.127 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -37.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -370.665293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.665293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.665293 (E_RNA) where: Base-Base interactions energy: -237.679 where: short stacking energy: -108.269 Base-Backbone interact. energy: -2.424 local terms energy: -130.562534 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -34.753 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -17.938 tors. eta vs tors. theta energy: -26.473 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -369.682663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.682663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.682663 (E_RNA) where: Base-Base interactions energy: -242.084 where: short stacking energy: -124.898 Base-Backbone interact. energy: -0.148 local terms energy: -127.451453 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -22.974 flat angles C4'-P-C4' energy: -20.727 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -32.260 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: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -328.462209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.462209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.462209 (E_RNA) where: Base-Base interactions energy: -215.016 where: short stacking energy: -113.328 Base-Backbone interact. energy: 0.423 local terms energy: -113.869157 where: bonds (distance) C4'-P energy: -21.041 bonds (distance) P-C4' energy: -16.957 flat angles C4'-P-C4' energy: -26.860 flat angles P-C4'-P energy: -19.215 tors. eta vs tors. theta energy: -29.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -266.030076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.030076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.030076 (E_RNA) where: Base-Base interactions energy: -161.631 where: short stacking energy: -80.264 Base-Backbone interact. energy: -0.614 local terms energy: -103.785486 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -14.909 tors. eta vs tors. theta energy: -18.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -147.620913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.620913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.620913 (E_RNA) where: Base-Base interactions energy: -63.873 where: short stacking energy: -44.967 Base-Backbone interact. energy: -0.259 local terms energy: -83.488464 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -9.194 tors. eta vs tors. theta energy: 7.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -524.789273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.789273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.789273 (E_RNA) where: Base-Base interactions energy: -366.115 where: short stacking energy: -156.090 Base-Backbone interact. energy: -0.319 local terms energy: -158.355084 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -41.650 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -518.751466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.751466 (E_RNA) where: Base-Base interactions energy: -373.531 where: short stacking energy: -151.433 Base-Backbone interact. energy: -1.232 local terms energy: -143.988262 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -27.098 tors. eta vs tors. theta energy: -37.424 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -493.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.759833 (E_RNA) where: Base-Base interactions energy: -347.906 where: short stacking energy: -150.948 Base-Backbone interact. energy: -0.080 local terms energy: -145.774093 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -20.160 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -43.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -480.845539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.845539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.845539 (E_RNA) where: Base-Base interactions energy: -348.582 where: short stacking energy: -151.588 Base-Backbone interact. energy: -0.653 local terms energy: -131.610852 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -23.694 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -423.511563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.511563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.511563 (E_RNA) where: Base-Base interactions energy: -271.582 where: short stacking energy: -138.295 Base-Backbone interact. energy: -0.733 local terms energy: -151.197262 where: bonds (distance) C4'-P energy: -34.620 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -32.620 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -371.691420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.691420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.691420 (E_RNA) where: Base-Base interactions energy: -241.434 where: short stacking energy: -125.314 Base-Backbone interact. energy: -0.068 local terms energy: -130.190158 where: bonds (distance) C4'-P energy: -20.631 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -27.720 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: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -366.936002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.936002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.936002 (E_RNA) where: Base-Base interactions energy: -247.164 where: short stacking energy: -103.177 Base-Backbone interact. energy: 0.450 local terms energy: -120.221409 where: bonds (distance) C4'-P energy: -26.488 bonds (distance) P-C4' energy: -24.407 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -23.683 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -341.252941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.252941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.252941 (E_RNA) where: Base-Base interactions energy: -226.748 where: short stacking energy: -105.897 Base-Backbone interact. energy: -0.294 local terms energy: -114.210099 where: bonds (distance) C4'-P energy: -22.611 bonds (distance) P-C4' energy: -29.759 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -12.712 tors. eta vs tors. theta energy: -22.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -276.521138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.521138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.521138 (E_RNA) where: Base-Base interactions energy: -171.470 where: short stacking energy: -82.753 Base-Backbone interact. energy: 1.706 local terms energy: -106.756673 where: bonds (distance) C4'-P energy: -22.585 bonds (distance) P-C4' energy: -23.486 flat angles C4'-P-C4' energy: -23.938 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -15.887 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: 9 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -149.206779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.206779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.206779 (E_RNA) where: Base-Base interactions energy: -50.547 where: short stacking energy: -48.255 Base-Backbone interact. energy: 0.038 local terms energy: -98.697313 where: bonds (distance) C4'-P energy: -32.210 bonds (distance) P-C4' energy: -31.809 flat angles C4'-P-C4' energy: -18.189 flat angles P-C4'-P energy: -17.982 tors. eta vs tors. theta energy: 1.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -524.758256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.758256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.758256 (E_RNA) where: Base-Base interactions energy: -372.400 where: short stacking energy: -151.842 Base-Backbone interact. energy: -1.629 local terms energy: -150.729723 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -46.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -522.296660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.296660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.296660 (E_RNA) where: Base-Base interactions energy: -362.739 where: short stacking energy: -144.714 Base-Backbone interact. energy: -0.705 local terms energy: -158.852538 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -40.359 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: 230 Temperature: 1.000000 Total energy: -498.729674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.729674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.729674 (E_RNA) where: Base-Base interactions energy: -348.234 where: short stacking energy: -131.368 Base-Backbone interact. energy: -0.630 local terms energy: -149.865429 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -38.827 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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -495.286065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.286065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.286065 (E_RNA) where: Base-Base interactions energy: -351.665 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.449 local terms energy: -143.171737 where: bonds (distance) C4'-P energy: -27.357 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -28.234 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -411.973406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.973406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.973406 (E_RNA) where: Base-Base interactions energy: -276.211 where: short stacking energy: -129.326 Base-Backbone interact. energy: -0.450 local terms energy: -135.312306 where: bonds (distance) C4'-P energy: -22.568 bonds (distance) P-C4' energy: -30.950 flat angles C4'-P-C4' energy: -26.421 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -39.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -375.934838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.934838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.934838 (E_RNA) where: Base-Base interactions energy: -238.973 where: short stacking energy: -109.273 Base-Backbone interact. energy: -0.936 local terms energy: -136.025744 where: bonds (distance) C4'-P energy: -28.510 bonds (distance) P-C4' energy: -34.177 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -19.513 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: 7, replica: 5 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -361.087741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.087741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.087741 (E_RNA) where: Base-Base interactions energy: -230.346 where: short stacking energy: -110.082 Base-Backbone interact. energy: -1.213 local terms energy: -129.529103 where: bonds (distance) C4'-P energy: -30.178 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -18.770 tors. eta vs tors. theta energy: -25.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -348.224604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.224604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.224604 (E_RNA) where: Base-Base interactions energy: -229.241 where: short stacking energy: -113.014 Base-Backbone interact. energy: -0.077 local terms energy: -118.906298 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -24.900 flat angles P-C4'-P energy: -19.792 tors. eta vs tors. theta energy: -27.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -291.029901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.029901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.029901 (E_RNA) where: Base-Base interactions energy: -201.675 where: short stacking energy: -78.306 Base-Backbone interact. energy: -0.745 local terms energy: -88.609667 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -12.921 tors. eta vs tors. theta energy: -10.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -153.027557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.027557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.027557 (E_RNA) where: Base-Base interactions energy: -69.926 where: short stacking energy: -58.814 Base-Backbone interact. energy: -0.251 local terms energy: -82.851436 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -18.546 flat angles C4'-P-C4' energy: -15.675 flat angles P-C4'-P energy: -16.827 tors. eta vs tors. theta energy: -4.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -528.273562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.273562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.273562 (E_RNA) where: Base-Base interactions energy: -364.538 where: short stacking energy: -152.530 Base-Backbone interact. energy: -0.587 local terms energy: -163.148518 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -33.475 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -43.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -517.521729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.521729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.521729 (E_RNA) where: Base-Base interactions energy: -351.010 where: short stacking energy: -147.154 Base-Backbone interact. energy: -1.347 local terms energy: -165.164832 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -34.158 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -45.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -490.638416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.638416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.638416 (E_RNA) where: Base-Base interactions energy: -349.379 where: short stacking energy: -146.175 Base-Backbone interact. energy: -1.096 local terms energy: -140.162799 where: bonds (distance) C4'-P energy: -26.990 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -33.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -501.679486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.679486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.679486 (E_RNA) where: Base-Base interactions energy: -349.300 where: short stacking energy: -159.986 Base-Backbone interact. energy: -0.668 local terms energy: -151.710867 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -41.895 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: 8 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -408.001200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.001200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.001200 (E_RNA) where: Base-Base interactions energy: -269.203 where: short stacking energy: -122.170 Base-Backbone interact. energy: -0.079 local terms energy: -138.718662 where: bonds (distance) C4'-P energy: -30.062 bonds (distance) P-C4' energy: -26.239 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -38.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -373.529203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.529203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.529203 (E_RNA) where: Base-Base interactions energy: -240.412 where: short stacking energy: -118.671 Base-Backbone interact. energy: -0.583 local terms energy: -132.534396 where: bonds (distance) C4'-P energy: -29.318 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -26.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -337.959738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.959738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.959738 (E_RNA) where: Base-Base interactions energy: -211.329 where: short stacking energy: -97.437 Base-Backbone interact. energy: -0.151 local terms energy: -126.479832 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -29.177 flat angles P-C4'-P energy: -21.626 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -359.799662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.799662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.799662 (E_RNA) where: Base-Base interactions energy: -221.161 where: short stacking energy: -118.255 Base-Backbone interact. energy: -0.059 local terms energy: -138.579931 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -28.949 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -32.419 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: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -338.308064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.308064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.308064 (E_RNA) where: Base-Base interactions energy: -228.593 where: short stacking energy: -111.728 Base-Backbone interact. energy: -0.388 local terms energy: -109.327502 where: bonds (distance) C4'-P energy: -30.265 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -20.528 flat angles P-C4'-P energy: -5.313 tors. eta vs tors. theta energy: -23.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -151.648036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.648036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.648036 (E_RNA) where: Base-Base interactions energy: -56.498 where: short stacking energy: -56.457 Base-Backbone interact. energy: -0.013 local terms energy: -95.137153 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -17.027 tors. eta vs tors. theta energy: -9.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -523.361768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.361768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.361768 (E_RNA) where: Base-Base interactions energy: -366.961 where: short stacking energy: -160.115 Base-Backbone interact. energy: -1.188 local terms energy: -155.213204 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -31.271 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -522.267673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.267673 (E_RNA) where: Base-Base interactions energy: -374.299 where: short stacking energy: -163.441 Base-Backbone interact. energy: -0.354 local terms energy: -147.614879 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -39.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -493.143271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143271 (E_RNA) where: Base-Base interactions energy: -337.829 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.622 local terms energy: -154.692410 where: bonds (distance) C4'-P energy: -31.743 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -478.839992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.839992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.839992 (E_RNA) where: Base-Base interactions energy: -340.546 where: short stacking energy: -138.779 Base-Backbone interact. energy: -0.361 local terms energy: -137.932919 where: bonds (distance) C4'-P energy: -29.569 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.502 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -38.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -404.196519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.196519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.196519 (E_RNA) where: Base-Base interactions energy: -271.850 where: short stacking energy: -119.393 Base-Backbone interact. energy: -1.725 local terms energy: -130.621361 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.142 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -19.510 tors. eta vs tors. theta energy: -31.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -407.056034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.056034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.056034 (E_RNA) where: Base-Base interactions energy: -266.732 where: short stacking energy: -128.057 Base-Backbone interact. energy: -0.187 local terms energy: -140.137133 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -26.135 flat angles C4'-P-C4' energy: -26.977 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -30.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -354.646183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.646183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.646183 (E_RNA) where: Base-Base interactions energy: -218.436 where: short stacking energy: -104.096 Base-Backbone interact. energy: -0.281 local terms energy: -135.929632 where: bonds (distance) C4'-P energy: -31.423 bonds (distance) P-C4' energy: -25.768 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -21.906 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: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -336.625594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.625594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.625594 (E_RNA) where: Base-Base interactions energy: -212.999 where: short stacking energy: -96.868 Base-Backbone interact. energy: -1.546 local terms energy: -122.080695 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -30.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -158.353270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.353270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.353270 (E_RNA) where: Base-Base interactions energy: -73.991 where: short stacking energy: -64.051 Base-Backbone interact. energy: -1.577 local terms energy: -82.785264 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -21.191 flat angles C4'-P-C4' energy: -21.280 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: 0.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -311.818558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.818558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.818558 (E_RNA) where: Base-Base interactions energy: -202.632 where: short stacking energy: -95.134 Base-Backbone interact. energy: -0.534 local terms energy: -108.652781 where: bonds (distance) C4'-P energy: -20.762 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -28.871 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -19.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -527.336796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.336796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.336796 (E_RNA) where: Base-Base interactions energy: -372.873 where: short stacking energy: -164.888 Base-Backbone interact. energy: -0.116 local terms energy: -154.348370 where: bonds (distance) C4'-P energy: -27.817 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -42.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -529.883332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.883332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.883332 (E_RNA) where: Base-Base interactions energy: -372.005 where: short stacking energy: -156.420 Base-Backbone interact. energy: -0.534 local terms energy: -157.343787 where: bonds (distance) C4'-P energy: -28.775 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -22.838 tors. eta vs tors. theta energy: -44.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -495.722042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.722042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.722042 (E_RNA) where: Base-Base interactions energy: -348.107 where: short stacking energy: -154.853 Base-Backbone interact. energy: -0.949 local terms energy: -146.666220 where: bonds (distance) C4'-P energy: -28.705 bonds (distance) P-C4' energy: -23.806 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -482.053100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.053100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.053100 (E_RNA) where: Base-Base interactions energy: -335.509 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.028 local terms energy: -146.516042 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -34.828 flat angles P-C4'-P energy: -20.221 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: 5 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -414.582271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.582271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.582271 (E_RNA) where: Base-Base interactions energy: -277.947 where: short stacking energy: -132.631 Base-Backbone interact. energy: -0.176 local terms energy: -136.459939 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -32.286 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -29.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -369.311165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.311165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.311165 (E_RNA) where: Base-Base interactions energy: -244.672 where: short stacking energy: -123.736 Base-Backbone interact. energy: -0.281 local terms energy: -124.357821 where: bonds (distance) C4'-P energy: -28.931 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -10.855 tors. eta vs tors. theta energy: -30.725 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -383.797987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.797987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.797987 (E_RNA) where: Base-Base interactions energy: -255.072 where: short stacking energy: -117.800 Base-Backbone interact. energy: -0.119 local terms energy: -128.607553 where: bonds (distance) C4'-P energy: -23.335 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -29.620 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -26.693 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -323.157851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.157851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.157851 (E_RNA) where: Base-Base interactions energy: -201.738 where: short stacking energy: -98.771 Base-Backbone interact. energy: -0.493 local terms energy: -120.926864 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -26.235 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -22.767 tors. eta vs tors. theta energy: -21.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -162.499330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.499330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.499330 (E_RNA) where: Base-Base interactions energy: -76.531 where: short stacking energy: -48.723 Base-Backbone interact. energy: 0.354 local terms energy: -86.323157 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.956 flat angles C4'-P-C4' energy: -21.488 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -6.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -309.696881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.696881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.696881 (E_RNA) where: Base-Base interactions energy: -200.687 where: short stacking energy: -113.004 Base-Backbone interact. energy: -0.066 local terms energy: -108.944214 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -17.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -530.097793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.097793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.097793 (E_RNA) where: Base-Base interactions energy: -361.223 where: short stacking energy: -155.946 Base-Backbone interact. energy: -0.465 local terms energy: -168.409620 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -45.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -510.230350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.230350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.230350 (E_RNA) where: Base-Base interactions energy: -342.534 where: short stacking energy: -151.069 Base-Backbone interact. energy: -1.204 local terms energy: -166.492201 where: bonds (distance) C4'-P energy: -31.369 bonds (distance) P-C4' energy: -29.641 flat angles C4'-P-C4' energy: -37.593 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -44.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -494.475113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.475113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475113 (E_RNA) where: Base-Base interactions energy: -343.397 where: short stacking energy: -146.563 Base-Backbone interact. energy: -0.290 local terms energy: -150.788016 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.846 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -38.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -474.970568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.970568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.970568 (E_RNA) where: Base-Base interactions energy: -328.555 where: short stacking energy: -138.694 Base-Backbone interact. energy: -0.565 local terms energy: -145.850961 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -396.602456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.602456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.602456 (E_RNA) where: Base-Base interactions energy: -265.930 where: short stacking energy: -126.596 Base-Backbone interact. energy: -0.403 local terms energy: -130.269392 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -354.329067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.329067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.329067 (E_RNA) where: Base-Base interactions energy: -234.871 where: short stacking energy: -115.212 Base-Backbone interact. energy: 0.773 local terms energy: -120.231606 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -25.424 flat angles C4'-P-C4' energy: -23.333 flat angles P-C4'-P energy: -14.650 tors. eta vs tors. theta energy: -29.558 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -376.767486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.767486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.767486 (E_RNA) where: Base-Base interactions energy: -241.451 where: short stacking energy: -116.166 Base-Backbone interact. energy: -0.126 local terms energy: -135.189797 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -24.778 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -33.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -335.191314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.191314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.191314 (E_RNA) where: Base-Base interactions energy: -215.606 where: short stacking energy: -98.294 Base-Backbone interact. energy: -1.059 local terms energy: -118.525829 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -22.377 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -26.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -321.155860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.155860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.155860 (E_RNA) where: Base-Base interactions energy: -204.240 where: short stacking energy: -98.376 Base-Backbone interact. energy: -0.176 local terms energy: -116.738988 where: bonds (distance) C4'-P energy: -28.787 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -17.425 flat angles P-C4'-P energy: -22.223 tors. eta vs tors. theta energy: -21.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -154.585859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.585859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.585859 (E_RNA) where: Base-Base interactions energy: -64.861 where: short stacking energy: -60.136 Base-Backbone interact. energy: -0.145 local terms energy: -89.579659 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -28.654 flat angles C4'-P-C4' energy: -22.284 flat angles P-C4'-P energy: -12.599 tors. eta vs tors. theta energy: -2.358 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: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -533.232890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.232890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.232890 (E_RNA) where: Base-Base interactions energy: -364.979 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.687 local terms energy: -167.567047 where: bonds (distance) C4'-P energy: -31.360 bonds (distance) P-C4' energy: -31.342 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -26.682 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: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -498.155174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.155174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.155174 (E_RNA) where: Base-Base interactions energy: -338.859 where: short stacking energy: -139.880 Base-Backbone interact. energy: -0.840 local terms energy: -158.456185 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -41.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -500.345752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.345752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.345752 (E_RNA) where: Base-Base interactions energy: -352.507 where: short stacking energy: -143.490 Base-Backbone interact. energy: -0.076 local terms energy: -147.762781 where: bonds (distance) C4'-P energy: -33.888 bonds (distance) P-C4' energy: -20.730 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.053 tors. eta vs tors. theta energy: -37.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -461.995343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.995343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995343 (E_RNA) where: Base-Base interactions energy: -316.715 where: short stacking energy: -145.911 Base-Backbone interact. energy: -0.745 local terms energy: -144.535461 where: bonds (distance) C4'-P energy: -21.482 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -35.173 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -39.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -393.764127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.764127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.764127 (E_RNA) where: Base-Base interactions energy: -263.249 where: short stacking energy: -125.673 Base-Backbone interact. energy: -0.875 local terms energy: -129.640037 where: bonds (distance) C4'-P energy: -26.515 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -29.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -394.293588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.293588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.293588 (E_RNA) where: Base-Base interactions energy: -257.860 where: short stacking energy: -122.119 Base-Backbone interact. energy: -0.063 local terms energy: -136.370923 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -27.332 flat angles P-C4'-P energy: -19.156 tors. eta vs tors. theta energy: -32.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -352.860941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.860941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.860941 (E_RNA) where: Base-Base interactions energy: -224.392 where: short stacking energy: -108.208 Base-Backbone interact. energy: 2.734 local terms energy: -131.202815 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -32.434 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -27.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -327.006771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.006771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.006771 (E_RNA) where: Base-Base interactions energy: -211.865 where: short stacking energy: -102.272 Base-Backbone interact. energy: -0.239 local terms energy: -114.903668 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -30.659 flat angles C4'-P-C4' energy: -19.999 flat angles P-C4'-P energy: -16.088 tors. eta vs tors. theta energy: -24.025 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: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -311.966309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.966309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.966309 (E_RNA) where: Base-Base interactions energy: -194.211 where: short stacking energy: -90.589 Base-Backbone interact. energy: -0.910 local terms energy: -116.846164 where: bonds (distance) C4'-P energy: -21.280 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -26.718 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: 10, replica: 9 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -166.379551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.379551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.379551 (E_RNA) where: Base-Base interactions energy: -66.042 where: short stacking energy: -66.042 Base-Backbone interact. energy: 0.561 local terms energy: -100.898689 where: bonds (distance) C4'-P energy: -18.753 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -16.102 flat angles P-C4'-P energy: -23.084 tors. eta vs tors. theta energy: -14.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -532.033458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.033458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.033458 (E_RNA) where: Base-Base interactions energy: -376.877 where: short stacking energy: -154.821 Base-Backbone interact. energy: -0.314 local terms energy: -154.842155 where: bonds (distance) C4'-P energy: -29.400 bonds (distance) P-C4' energy: -27.072 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -44.055 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: 236 Temperature: 0.950000 Total energy: -505.166156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.166156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.166156 (E_RNA) where: Base-Base interactions energy: -354.413 where: short stacking energy: -150.572 Base-Backbone interact. energy: -0.201 local terms energy: -150.552083 where: bonds (distance) C4'-P energy: -25.889 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.528 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: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -482.800083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.800083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.800083 (E_RNA) where: Base-Base interactions energy: -331.637 where: short stacking energy: -149.397 Base-Backbone interact. energy: -0.802 local terms energy: -150.360897 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -28.014 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -495.041923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.041923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.041923 (E_RNA) where: Base-Base interactions energy: -343.324 where: short stacking energy: -145.699 Base-Backbone interact. energy: -0.525 local terms energy: -151.192894 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -35.491 flat angles P-C4'-P energy: -21.910 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: 5, replica: 5 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -394.047367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.047367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.047367 (E_RNA) where: Base-Base interactions energy: -256.935 where: short stacking energy: -121.159 Base-Backbone interact. energy: 2.205 local terms energy: -139.317940 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -29.188 flat angles P-C4'-P energy: -21.878 tors. eta vs tors. theta energy: -31.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -403.157827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.157827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.157827 (E_RNA) where: Base-Base interactions energy: -270.050 where: short stacking energy: -121.369 Base-Backbone interact. energy: -0.156 local terms energy: -132.951523 where: bonds (distance) C4'-P energy: -28.571 bonds (distance) P-C4' energy: -32.831 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -8.304 tors. eta vs tors. theta energy: -33.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -363.021951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.021951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.021951 (E_RNA) where: Base-Base interactions energy: -235.917 where: short stacking energy: -117.215 Base-Backbone interact. energy: -0.451 local terms energy: -126.654298 where: bonds (distance) C4'-P energy: -20.897 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -27.530 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -29.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -350.206887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.206887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.206887 (E_RNA) where: Base-Base interactions energy: -222.028 where: short stacking energy: -110.201 Base-Backbone interact. energy: -0.909 local terms energy: -127.269318 where: bonds (distance) C4'-P energy: -29.313 bonds (distance) P-C4' energy: -23.061 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -24.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -322.097337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.097337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.097337 (E_RNA) where: Base-Base interactions energy: -205.170 where: short stacking energy: -101.730 Base-Backbone interact. energy: 0.797 local terms energy: -117.723841 where: bonds (distance) C4'-P energy: -19.720 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -18.217 tors. eta vs tors. theta energy: -26.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -146.039859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.039859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.039859 (E_RNA) where: Base-Base interactions energy: -66.840 where: short stacking energy: -55.575 Base-Backbone interact. energy: 2.807 local terms energy: -82.006791 where: bonds (distance) C4'-P energy: -25.181 bonds (distance) P-C4' energy: -24.513 flat angles C4'-P-C4' energy: -22.078 flat angles P-C4'-P energy: -8.120 tors. eta vs tors. theta energy: -2.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -522.855156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.855156 (E_RNA) where: Base-Base interactions energy: -371.883 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.891 local terms energy: -150.080877 where: bonds (distance) C4'-P energy: -26.772 bonds (distance) P-C4' energy: -30.798 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -41.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -518.151307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.151307 (E_RNA) where: Base-Base interactions energy: -358.469 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.900 local terms energy: -158.782382 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -34.088 flat angles P-C4'-P energy: -19.776 tors. eta vs tors. theta energy: -46.130 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: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -492.881376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.881376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.881376 (E_RNA) where: Base-Base interactions energy: -334.622 where: short stacking energy: -151.310 Base-Backbone interact. energy: 1.094 local terms energy: -159.353673 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -43.888 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: 237 Temperature: 1.050000 Total energy: -502.060254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.060254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060254 (E_RNA) where: Base-Base interactions energy: -352.284 where: short stacking energy: -145.996 Base-Backbone interact. energy: -0.587 local terms energy: -149.188780 where: bonds (distance) C4'-P energy: -26.989 bonds (distance) P-C4' energy: -34.699 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -19.350 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: 5, replica: 5 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -394.463201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.463201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.463201 (E_RNA) where: Base-Base interactions energy: -265.988 where: short stacking energy: -130.020 Base-Backbone interact. energy: -0.461 local terms energy: -128.014718 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -24.845 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -27.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -384.403960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.403960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.403960 (E_RNA) where: Base-Base interactions energy: -260.929 where: short stacking energy: -114.369 Base-Backbone interact. energy: -0.456 local terms energy: -123.019657 where: bonds (distance) C4'-P energy: -20.425 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -14.622 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: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -367.288960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.288960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.288960 (E_RNA) where: Base-Base interactions energy: -236.246 where: short stacking energy: -124.714 Base-Backbone interact. energy: 0.138 local terms energy: -131.181342 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -26.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -312.102083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.102083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.102083 (E_RNA) where: Base-Base interactions energy: -206.171 where: short stacking energy: -111.574 Base-Backbone interact. energy: -0.349 local terms energy: -105.582169 where: bonds (distance) C4'-P energy: -21.843 bonds (distance) P-C4' energy: -16.966 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -20.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -325.281521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.281521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.281521 (E_RNA) where: Base-Base interactions energy: -213.441 where: short stacking energy: -105.276 Base-Backbone interact. energy: -0.611 local terms energy: -111.229637 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -15.364 flat angles C4'-P-C4' energy: -25.505 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -22.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -143.270176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.270176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.270176 (E_RNA) where: Base-Base interactions energy: -49.857 where: short stacking energy: -49.857 Base-Backbone interact. energy: -0.098 local terms energy: -93.314559 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -16.183 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -5.883 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: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -531.156934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.156934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.156934 (E_RNA) where: Base-Base interactions energy: -365.209 where: short stacking energy: -149.966 Base-Backbone interact. energy: -1.069 local terms energy: -164.878339 where: bonds (distance) C4'-P energy: -31.216 bonds (distance) P-C4' energy: -28.505 flat angles C4'-P-C4' energy: -33.907 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -46.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -520.075953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.075953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.075953 (E_RNA) where: Base-Base interactions energy: -368.949 where: short stacking energy: -152.271 Base-Backbone interact. energy: 1.231 local terms energy: -152.357608 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -40.060 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: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -495.515778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.515778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.515778 (E_RNA) where: Base-Base interactions energy: -341.027 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.980 local terms energy: -153.508494 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -13.891 tors. eta vs tors. theta energy: -44.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -474.628458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.628458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.628458 (E_RNA) where: Base-Base interactions energy: -341.118 where: short stacking energy: -148.065 Base-Backbone interact. energy: -0.664 local terms energy: -132.846571 where: bonds (distance) C4'-P energy: -28.228 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -24.376 flat angles P-C4'-P energy: -15.594 tors. eta vs tors. theta energy: -36.746 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -389.403409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.403409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.403409 (E_RNA) where: Base-Base interactions energy: -262.671 where: short stacking energy: -127.470 Base-Backbone interact. energy: 0.169 local terms energy: -126.901260 where: bonds (distance) C4'-P energy: -20.909 bonds (distance) P-C4' energy: -30.073 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -31.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -368.092479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.092479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.092479 (E_RNA) where: Base-Base interactions energy: -250.002 where: short stacking energy: -102.677 Base-Backbone interact. energy: -1.484 local terms energy: -116.607297 where: bonds (distance) C4'-P energy: -20.825 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -28.536 flat angles P-C4'-P energy: -16.413 tors. eta vs tors. theta energy: -21.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -362.798454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.798454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.798454 (E_RNA) where: Base-Base interactions energy: -249.397 where: short stacking energy: -110.101 Base-Backbone interact. energy: -1.133 local terms energy: -112.268258 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -13.035 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: 8, replica: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -321.818048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.818048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.818048 (E_RNA) where: Base-Base interactions energy: -208.727 where: short stacking energy: -101.982 Base-Backbone interact. energy: -0.112 local terms energy: -112.979478 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -26.011 flat angles C4'-P-C4' energy: -21.849 flat angles P-C4'-P energy: -11.333 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: 9, replica: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -287.265261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.265261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.265261 (E_RNA) where: Base-Base interactions energy: -189.763 where: short stacking energy: -76.903 Base-Backbone interact. energy: -0.742 local terms energy: -96.760242 where: bonds (distance) C4'-P energy: -13.280 bonds (distance) P-C4' energy: -29.143 flat angles C4'-P-C4' energy: -27.706 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -9.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -138.514580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -138.514580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -138.514580 (E_RNA) where: Base-Base interactions energy: -53.923 where: short stacking energy: -48.562 Base-Backbone interact. energy: 0.108 local terms energy: -84.699127 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -31.761 flat angles C4'-P-C4' energy: -17.924 flat angles P-C4'-P energy: -12.096 tors. eta vs tors. theta energy: 3.877 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -534.749726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.749726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.749726 (E_RNA) where: Base-Base interactions energy: -369.329 where: short stacking energy: -157.234 Base-Backbone interact. energy: -0.759 local terms energy: -164.662364 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -34.068 flat angles P-C4'-P energy: -21.874 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: 2, replica: 3 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -524.998985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.998985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.998985 (E_RNA) where: Base-Base interactions energy: -372.455 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.582 local terms energy: -151.962306 where: bonds (distance) C4'-P energy: -27.852 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -42.724 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: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -500.006645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.006645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.006645 (E_RNA) where: Base-Base interactions energy: -347.395 where: short stacking energy: -163.314 Base-Backbone interact. energy: -0.759 local terms energy: -151.852397 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -29.173 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: -42.198 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: 2 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -490.085083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.085083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.085083 (E_RNA) where: Base-Base interactions energy: -334.280 where: short stacking energy: -147.845 Base-Backbone interact. energy: -0.056 local terms energy: -155.749503 where: bonds (distance) C4'-P energy: -28.277 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -41.775 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: 5, replica: 8 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -401.981511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.981511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.981511 (E_RNA) where: Base-Base interactions energy: -258.275 where: short stacking energy: -123.471 Base-Backbone interact. energy: -0.021 local terms energy: -143.684755 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.240 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -18.840 tors. eta vs tors. theta energy: -38.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -363.940017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.940017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.940017 (E_RNA) where: Base-Base interactions energy: -240.915 where: short stacking energy: -118.766 Base-Backbone interact. energy: -0.357 local terms energy: -122.667746 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -27.863 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: 7, replica: 5 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -353.694899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.694899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.694899 (E_RNA) where: Base-Base interactions energy: -232.447 where: short stacking energy: -106.213 Base-Backbone interact. energy: -0.918 local terms energy: -120.330707 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -23.295 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -25.259 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: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -321.711552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.711552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.711552 (E_RNA) where: Base-Base interactions energy: -207.202 where: short stacking energy: -87.176 Base-Backbone interact. energy: -0.348 local terms energy: -114.161731 where: bonds (distance) C4'-P energy: -17.834 bonds (distance) P-C4' energy: -22.228 flat angles C4'-P-C4' energy: -28.736 flat angles P-C4'-P energy: -24.940 tors. eta vs tors. theta energy: -20.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -283.787554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.787554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.787554 (E_RNA) where: Base-Base interactions energy: -182.873 where: short stacking energy: -90.818 Base-Backbone interact. energy: 0.808 local terms energy: -101.722095 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -13.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -150.559503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.559503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.559503 (E_RNA) where: Base-Base interactions energy: -60.679 where: short stacking energy: -48.087 Base-Backbone interact. energy: 3.493 local terms energy: -93.373258 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -22.594 flat angles P-C4'-P energy: -12.484 tors. eta vs tors. theta energy: -3.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -535.658213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.658213 (E_RNA) where: Base-Base interactions energy: -369.270 where: short stacking energy: -158.266 Base-Backbone interact. energy: -0.978 local terms energy: -165.409965 where: bonds (distance) C4'-P energy: -32.075 bonds (distance) P-C4' energy: -32.955 flat angles C4'-P-C4' energy: -33.601 flat angles P-C4'-P energy: -25.099 tors. eta vs tors. theta energy: -41.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -524.747875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.747875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.747875 (E_RNA) where: Base-Base interactions energy: -367.645 where: short stacking energy: -149.723 Base-Backbone interact. energy: -2.563 local terms energy: -154.540261 where: bonds (distance) C4'-P energy: -32.487 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -44.859 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: 240 Temperature: 1.000000 Total energy: -502.474056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.474056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.474056 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -145.941 Base-Backbone interact. energy: -0.523 local terms energy: -148.552162 where: bonds (distance) C4'-P energy: -32.918 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -41.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -490.314996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.314996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.314996 (E_RNA) where: Base-Base interactions energy: -339.224 where: short stacking energy: -151.472 Base-Backbone interact. energy: -1.323 local terms energy: -149.767774 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -17.080 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: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -410.261154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.261154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.261154 (E_RNA) where: Base-Base interactions energy: -261.122 where: short stacking energy: -121.195 Base-Backbone interact. energy: -0.781 local terms energy: -148.359097 where: bonds (distance) C4'-P energy: -32.621 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -36.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -361.975854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.975854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.975854 (E_RNA) where: Base-Base interactions energy: -231.842 where: short stacking energy: -105.630 Base-Backbone interact. energy: 0.644 local terms energy: -130.777364 where: bonds (distance) C4'-P energy: -27.726 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -26.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -393.493810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.493810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.493810 (E_RNA) where: Base-Base interactions energy: -255.978 where: short stacking energy: -127.804 Base-Backbone interact. energy: 0.534 local terms energy: -138.049578 where: bonds (distance) C4'-P energy: -29.258 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -30.399 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -32.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -333.805603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.805603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.805603 (E_RNA) where: Base-Base interactions energy: -208.245 where: short stacking energy: -104.881 Base-Backbone interact. energy: -0.422 local terms energy: -125.138827 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -27.448 flat angles P-C4'-P energy: -16.720 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -348.471841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.471841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.471841 (E_RNA) where: Base-Base interactions energy: -217.713 where: short stacking energy: -109.595 Base-Backbone interact. energy: -0.152 local terms energy: -130.606572 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -12.374 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -149.455504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.455504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.455504 (E_RNA) where: Base-Base interactions energy: -59.890 where: short stacking energy: -46.151 Base-Backbone interact. energy: -1.169 local terms energy: -88.396353 where: bonds (distance) C4'-P energy: -29.659 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -24.435 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: 2.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -530.238204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.238204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.238204 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.552 local terms energy: -153.156594 where: bonds (distance) C4'-P energy: -27.943 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -34.178 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -43.703 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -525.387955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.387955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387955 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -147.549 Base-Backbone interact. energy: -1.915 local terms energy: -156.621767 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -32.697 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -44.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -495.347298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.347298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.347298 (E_RNA) where: Base-Base interactions energy: -337.605 where: short stacking energy: -149.802 Base-Backbone interact. energy: -1.538 local terms energy: -156.204399 where: bonds (distance) C4'-P energy: -31.945 bonds (distance) P-C4' energy: -27.388 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -46.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -487.791220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.791220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.791220 (E_RNA) where: Base-Base interactions energy: -339.564 where: short stacking energy: -154.419 Base-Backbone interact. energy: -0.112 local terms energy: -148.114856 where: bonds (distance) C4'-P energy: -26.960 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.699 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: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -402.308205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.308205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.308205 (E_RNA) where: Base-Base interactions energy: -272.770 where: short stacking energy: -124.714 Base-Backbone interact. energy: -0.019 local terms energy: -129.519904 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.228 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -11.408 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -407.714930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.714930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.714930 (E_RNA) where: Base-Base interactions energy: -276.396 where: short stacking energy: -136.846 Base-Backbone interact. energy: -0.073 local terms energy: -131.245845 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -28.474 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -37.962 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: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -372.159217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.159217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.159217 (E_RNA) where: Base-Base interactions energy: -252.548 where: short stacking energy: -116.385 Base-Backbone interact. energy: -0.174 local terms energy: -119.436935 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -25.333 flat angles P-C4'-P energy: -14.468 tors. eta vs tors. theta energy: -22.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -329.044094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.044094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.044094 (E_RNA) where: Base-Base interactions energy: -224.694 where: short stacking energy: -117.774 Base-Backbone interact. energy: 1.134 local terms energy: -105.483545 where: bonds (distance) C4'-P energy: -15.247 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -12.086 tors. eta vs tors. theta energy: -24.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -325.017993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.017993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.017993 (E_RNA) where: Base-Base interactions energy: -199.023 where: short stacking energy: -97.475 Base-Backbone interact. energy: 0.882 local terms energy: -126.876721 where: bonds (distance) C4'-P energy: -28.351 bonds (distance) P-C4' energy: -26.305 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -26.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -156.308035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.308035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.308035 (E_RNA) where: Base-Base interactions energy: -66.369 where: short stacking energy: -45.615 Base-Backbone interact. energy: -0.384 local terms energy: -89.554919 where: bonds (distance) C4'-P energy: -18.684 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -14.883 tors. eta vs tors. theta energy: 0.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -537.268935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.268935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268935 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -166.868 Base-Backbone interact. energy: -0.348 local terms energy: -150.265314 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.059 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: 2, replica: 6 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -525.326168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.326168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.326168 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -145.003 Base-Backbone interact. energy: 0.397 local terms energy: -154.423251 where: bonds (distance) C4'-P energy: -28.690 bonds (distance) P-C4' energy: -27.579 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -40.774 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: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -498.408472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.408472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.408472 (E_RNA) where: Base-Base interactions energy: -340.043 where: short stacking energy: -150.102 Base-Backbone interact. energy: -0.355 local terms energy: -158.011373 where: bonds (distance) C4'-P energy: -28.397 bonds (distance) P-C4' energy: -28.057 flat angles C4'-P-C4' energy: -34.371 flat angles P-C4'-P energy: -23.623 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: 4, replica: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -476.425037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.425037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.425037 (E_RNA) where: Base-Base interactions energy: -328.005 where: short stacking energy: -147.299 Base-Backbone interact. energy: -0.989 local terms energy: -147.431615 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -21.525 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -22.066 tors. eta vs tors. theta energy: -42.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -406.084790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.084790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.084790 (E_RNA) where: Base-Base interactions energy: -266.970 where: short stacking energy: -138.462 Base-Backbone interact. energy: 0.452 local terms energy: -139.567172 where: bonds (distance) C4'-P energy: -26.647 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -30.510 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -33.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -400.725881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.725881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.725881 (E_RNA) where: Base-Base interactions energy: -259.410 where: short stacking energy: -134.504 Base-Backbone interact. energy: -0.463 local terms energy: -140.853617 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -23.704 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -37.250 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: 10 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -383.588560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.588560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.588560 (E_RNA) where: Base-Base interactions energy: -252.779 where: short stacking energy: -113.836 Base-Backbone interact. energy: 0.153 local terms energy: -130.961832 where: bonds (distance) C4'-P energy: -21.238 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -32.601 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -330.271582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.271582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.271582 (E_RNA) where: Base-Base interactions energy: -204.882 where: short stacking energy: -96.413 Base-Backbone interact. energy: -0.792 local terms energy: -124.597686 where: bonds (distance) C4'-P energy: -25.127 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -15.520 tors. eta vs tors. theta energy: -27.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -157.355354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.355354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.355354 (E_RNA) where: Base-Base interactions energy: -44.338 where: short stacking energy: -37.930 Base-Backbone interact. energy: -0.937 local terms energy: -112.080268 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -34.822 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: 1.508 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: 1 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -312.761950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.761950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.761950 (E_RNA) where: Base-Base interactions energy: -198.295 where: short stacking energy: -104.349 Base-Backbone interact. energy: -0.806 local terms energy: -113.661070 where: bonds (distance) C4'-P energy: -23.539 bonds (distance) P-C4' energy: -26.831 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -14.908 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: 1, replica: 3 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -533.073729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.073729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.073729 (E_RNA) where: Base-Base interactions energy: -368.452 where: short stacking energy: -160.790 Base-Backbone interact. energy: -1.158 local terms energy: -163.464118 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -18.777 tors. eta vs tors. theta energy: -44.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -528.706433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.706433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.706433 (E_RNA) where: Base-Base interactions energy: -368.291 where: short stacking energy: -146.637 Base-Backbone interact. energy: -1.199 local terms energy: -159.217185 where: bonds (distance) C4'-P energy: -30.175 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -33.626 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -504.576937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.576937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.576937 (E_RNA) where: Base-Base interactions energy: -358.663 where: short stacking energy: -153.816 Base-Backbone interact. energy: -0.783 local terms energy: -145.130731 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -24.556 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -40.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -505.958473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.958473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.958473 (E_RNA) where: Base-Base interactions energy: -352.814 where: short stacking energy: -152.052 Base-Backbone interact. energy: -0.584 local terms energy: -152.560272 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -46.382 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -408.026043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.026043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.026043 (E_RNA) where: Base-Base interactions energy: -272.253 where: short stacking energy: -135.400 Base-Backbone interact. energy: -0.529 local terms energy: -135.243841 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -27.394 flat angles C4'-P-C4' energy: -26.271 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: -36.871 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: 6, replica: 7 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -378.756887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.756887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.756887 (E_RNA) where: Base-Base interactions energy: -239.875 where: short stacking energy: -123.571 Base-Backbone interact. energy: 0.546 local terms energy: -139.428323 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -34.058 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: 10 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -389.404905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.404905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.404905 (E_RNA) where: Base-Base interactions energy: -265.900 where: short stacking energy: -129.701 Base-Backbone interact. energy: -0.402 local terms energy: -123.103167 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -26.285 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -29.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -336.860314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.860314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.860314 (E_RNA) where: Base-Base interactions energy: -229.968 where: short stacking energy: -101.238 Base-Backbone interact. energy: -0.399 local terms energy: -106.492869 where: bonds (distance) C4'-P energy: -23.073 bonds (distance) P-C4' energy: -16.837 flat angles C4'-P-C4' energy: -24.490 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -20.681 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: 9 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -159.529522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.529522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.529522 (E_RNA) where: Base-Base interactions energy: -65.103 where: short stacking energy: -64.145 Base-Backbone interact. energy: -0.564 local terms energy: -93.862184 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -23.354 flat angles C4'-P-C4' energy: -22.714 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -12.606 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: 1 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -252.151801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.151801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.151801 (E_RNA) where: Base-Base interactions energy: -150.829 where: short stacking energy: -62.507 Base-Backbone interact. energy: -0.319 local terms energy: -101.004578 where: bonds (distance) C4'-P energy: -24.893 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -16.394 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -8.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -538.306961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.306961 (E_RNA) where: Base-Base interactions energy: -375.810 where: short stacking energy: -162.681 Base-Backbone interact. energy: -0.598 local terms energy: -161.899118 where: bonds (distance) C4'-P energy: -27.951 bonds (distance) P-C4' energy: -31.628 flat angles C4'-P-C4' energy: -36.214 flat angles P-C4'-P energy: -19.561 tors. eta vs tors. theta energy: -46.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -527.605976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.605976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.605976 (E_RNA) where: Base-Base interactions energy: -368.557 where: short stacking energy: -144.319 Base-Backbone interact. energy: -0.883 local terms energy: -158.166313 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -29.451 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -46.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -481.557656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.557656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.557656 (E_RNA) where: Base-Base interactions energy: -341.666 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.108 local terms energy: -139.783807 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -36.706 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: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -487.799868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.799868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.799868 (E_RNA) where: Base-Base interactions energy: -348.089 where: short stacking energy: -153.730 Base-Backbone interact. energy: -0.696 local terms energy: -139.014981 where: bonds (distance) C4'-P energy: -24.929 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -37.999 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: 7 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -411.411395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.411395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.411395 (E_RNA) where: Base-Base interactions energy: -285.475 where: short stacking energy: -124.026 Base-Backbone interact. energy: 1.201 local terms energy: -127.137359 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -25.005 flat angles C4'-P-C4' energy: -29.028 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -29.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -381.435641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.435641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.435641 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -126.569 Base-Backbone interact. energy: -0.142 local terms energy: -128.544850 where: bonds (distance) C4'-P energy: -24.572 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -9.320 tors. eta vs tors. theta energy: -32.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -381.618511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618511 (E_RNA) where: Base-Base interactions energy: -259.348 where: short stacking energy: -119.274 Base-Backbone interact. energy: -0.054 local terms energy: -122.217058 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -28.774 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -30.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -314.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.564388 (E_RNA) where: Base-Base interactions energy: -204.284 where: short stacking energy: -101.083 Base-Backbone interact. energy: -0.280 local terms energy: -110.000894 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -24.374 flat angles P-C4'-P energy: -10.921 tors. eta vs tors. theta energy: -19.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -237.491092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.491092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.491092 (E_RNA) where: Base-Base interactions energy: -131.572 where: short stacking energy: -70.685 Base-Backbone interact. energy: -0.523 local terms energy: -105.396288 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -24.643 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -17.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -146.243099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.243099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.243099 (E_RNA) where: Base-Base interactions energy: -44.642 where: short stacking energy: -44.312 Base-Backbone interact. energy: -0.463 local terms energy: -101.137455 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -24.550 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -0.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -537.630781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.630781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.630781 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.882 local terms energy: -165.691023 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -31.778 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -24.066 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -517.656221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.656221 (E_RNA) where: Base-Base interactions energy: -359.643 where: short stacking energy: -137.790 Base-Backbone interact. energy: -2.544 local terms energy: -155.469120 where: bonds (distance) C4'-P energy: -28.509 bonds (distance) P-C4' energy: -32.521 flat angles C4'-P-C4' energy: -33.548 flat angles P-C4'-P energy: -23.064 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -500.640988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.640988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.640988 (E_RNA) where: Base-Base interactions energy: -343.461 where: short stacking energy: -157.481 Base-Backbone interact. energy: -1.312 local terms energy: -155.867657 where: bonds (distance) C4'-P energy: -29.448 bonds (distance) P-C4' energy: -27.253 flat angles C4'-P-C4' energy: -34.822 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -475.422680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.422680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.422680 (E_RNA) where: Base-Base interactions energy: -332.940 where: short stacking energy: -142.636 Base-Backbone interact. energy: -0.747 local terms energy: -141.735053 where: bonds (distance) C4'-P energy: -31.399 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -36.664 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: 5, replica: 7 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -436.018364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.018364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.018364 (E_RNA) where: Base-Base interactions energy: -302.570 where: short stacking energy: -133.418 Base-Backbone interact. energy: -1.158 local terms energy: -132.290231 where: bonds (distance) C4'-P energy: -26.849 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -29.003 flat angles P-C4'-P energy: -20.762 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: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -394.650042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.650042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.650042 (E_RNA) where: Base-Base interactions energy: -262.177 where: short stacking energy: -123.365 Base-Backbone interact. energy: -1.079 local terms energy: -131.394086 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -26.355 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -25.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -398.242224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.242224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.242224 (E_RNA) where: Base-Base interactions energy: -250.598 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.045 local terms energy: -147.598894 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -31.988 flat angles C4'-P-C4' energy: -25.789 flat angles P-C4'-P energy: -24.059 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -345.668591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.668591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.668591 (E_RNA) where: Base-Base interactions energy: -230.597 where: short stacking energy: -106.791 Base-Backbone interact. energy: -0.514 local terms energy: -114.557892 where: bonds (distance) C4'-P energy: -25.375 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.915 flat angles P-C4'-P energy: -10.013 tors. eta vs tors. theta energy: -21.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -225.562704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.562704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.562704 (E_RNA) where: Base-Base interactions energy: -118.180 where: short stacking energy: -65.352 Base-Backbone interact. energy: -1.227 local terms energy: -106.154930 where: bonds (distance) C4'-P energy: -28.174 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -6.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -154.816280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.816280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.816280 (E_RNA) where: Base-Base interactions energy: -60.779 where: short stacking energy: -60.779 Base-Backbone interact. energy: 0.191 local terms energy: -94.228075 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -15.563 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: -7.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -532.544870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.544870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.544870 (E_RNA) where: Base-Base interactions energy: -379.443 where: short stacking energy: -153.944 Base-Backbone interact. energy: -1.294 local terms energy: -151.808294 where: bonds (distance) C4'-P energy: -30.747 bonds (distance) P-C4' energy: -27.728 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -514.348405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.348405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.348405 (E_RNA) where: Base-Base interactions energy: -365.712 where: short stacking energy: -140.856 Base-Backbone interact. energy: -1.805 local terms energy: -146.830890 where: bonds (distance) C4'-P energy: -29.969 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -496.364562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.364562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.364562 (E_RNA) where: Base-Base interactions energy: -339.465 where: short stacking energy: -150.771 Base-Backbone interact. energy: -0.197 local terms energy: -156.702780 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -28.371 flat angles C4'-P-C4' energy: -34.209 flat angles P-C4'-P energy: -22.445 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: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -494.872069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.872069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.872069 (E_RNA) where: Base-Base interactions energy: -346.994 where: short stacking energy: -160.280 Base-Backbone interact. energy: -1.240 local terms energy: -146.638444 where: bonds (distance) C4'-P energy: -30.700 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -27.889 flat angles P-C4'-P energy: -12.504 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: 5, replica: 7 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -443.848038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.848038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.848038 (E_RNA) where: Base-Base interactions energy: -304.866 where: short stacking energy: -133.543 Base-Backbone interact. energy: -0.284 local terms energy: -138.697774 where: bonds (distance) C4'-P energy: -26.771 bonds (distance) P-C4' energy: -21.771 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -41.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -390.583748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.583748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.583748 (E_RNA) where: Base-Base interactions energy: -264.342 where: short stacking energy: -121.698 Base-Backbone interact. energy: -0.184 local terms energy: -126.057255 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -28.356 flat angles P-C4'-P energy: -17.588 tors. eta vs tors. theta energy: -30.160 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: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -393.891330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.891330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.891330 (E_RNA) where: Base-Base interactions energy: -264.748 where: short stacking energy: -129.588 Base-Backbone interact. energy: -0.575 local terms energy: -128.568500 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -21.366 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -13.004 tors. eta vs tors. theta energy: -35.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -345.322829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.322829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.322829 (E_RNA) where: Base-Base interactions energy: -233.508 where: short stacking energy: -100.401 Base-Backbone interact. energy: -0.472 local terms energy: -111.342875 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -31.703 flat angles C4'-P-C4' energy: -20.155 flat angles P-C4'-P energy: -20.126 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -261.426748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.426748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.426748 (E_RNA) where: Base-Base interactions energy: -167.236 where: short stacking energy: -80.861 Base-Backbone interact. energy: 0.493 local terms energy: -94.684452 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -14.713 tors. eta vs tors. theta energy: -7.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -146.799174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.799174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.799174 (E_RNA) where: Base-Base interactions energy: -60.050 where: short stacking energy: -54.702 Base-Backbone interact. energy: 3.074 local terms energy: -89.822898 where: bonds (distance) C4'-P energy: -28.819 bonds (distance) P-C4' energy: -28.497 flat angles C4'-P-C4' energy: -18.855 flat angles P-C4'-P energy: -11.306 tors. eta vs tors. theta energy: -2.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -539.576773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.576773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.576773 (E_RNA) where: Base-Base interactions energy: -371.803 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.204 local terms energy: -167.570058 where: bonds (distance) C4'-P energy: -30.009 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.117 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: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -502.005408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.005408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.005408 (E_RNA) where: Base-Base interactions energy: -347.809 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.913 local terms energy: -153.283246 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -46.050 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: 247 Temperature: 1.000000 Total energy: -517.152357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.152357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.152357 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -145.414 Base-Backbone interact. energy: -0.540 local terms energy: -144.241705 where: bonds (distance) C4'-P energy: -31.606 bonds (distance) P-C4' energy: -30.075 flat angles C4'-P-C4' energy: -28.145 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -482.094281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.094281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.094281 (E_RNA) where: Base-Base interactions energy: -334.723 where: short stacking energy: -143.729 Base-Backbone interact. energy: -0.117 local terms energy: -147.253341 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -35.634 flat angles P-C4'-P energy: -21.551 tors. eta vs tors. theta energy: -33.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -453.185847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.185847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.185847 (E_RNA) where: Base-Base interactions energy: -311.859 where: short stacking energy: -139.352 Base-Backbone interact. energy: -0.279 local terms energy: -141.048223 where: bonds (distance) C4'-P energy: -21.715 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -33.473 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -374.548669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.548669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.548669 (E_RNA) where: Base-Base interactions energy: -236.237 where: short stacking energy: -124.039 Base-Backbone interact. energy: -0.074 local terms energy: -138.238519 where: bonds (distance) C4'-P energy: -32.136 bonds (distance) P-C4' energy: -27.952 flat angles C4'-P-C4' energy: -26.060 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -32.995 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: 10 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -379.110143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.110143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.110143 (E_RNA) where: Base-Base interactions energy: -261.441 where: short stacking energy: -112.826 Base-Backbone interact. energy: 0.980 local terms energy: -118.648370 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -22.922 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -30.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -346.805118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.805118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.805118 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -101.502 Base-Backbone interact. energy: -0.208 local terms energy: -126.178639 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -27.621 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.419 tors. eta vs tors. theta energy: -23.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -251.016344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.016344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.016344 (E_RNA) where: Base-Base interactions energy: -136.323 where: short stacking energy: -68.420 Base-Backbone interact. energy: -0.288 local terms energy: -114.405901 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -34.022 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -14.652 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: 10, replica: 9 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -146.230329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.230329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.230329 (E_RNA) where: Base-Base interactions energy: -72.004 where: short stacking energy: -48.646 Base-Backbone interact. energy: -0.306 local terms energy: -73.920625 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -16.456 flat angles C4'-P-C4' energy: -20.512 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -4.047 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: 1, replica: 2 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -517.214419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.214419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.214419 (E_RNA) where: Base-Base interactions energy: -348.101 where: short stacking energy: -160.985 Base-Backbone interact. energy: -0.184 local terms energy: -168.929038 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -34.616 flat angles P-C4'-P energy: -27.452 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: 2, replica: 3 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -528.461820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.461820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.461820 (E_RNA) where: Base-Base interactions energy: -365.282 where: short stacking energy: -151.858 Base-Backbone interact. energy: -0.322 local terms energy: -162.857633 where: bonds (distance) C4'-P energy: -31.694 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -46.089 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: 6 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -508.316280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.316280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.316280 (E_RNA) where: Base-Base interactions energy: -364.837 where: short stacking energy: -140.037 Base-Backbone interact. energy: -0.873 local terms energy: -142.605912 where: bonds (distance) C4'-P energy: -26.613 bonds (distance) P-C4' energy: -23.450 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -36.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -491.995152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995152 (E_RNA) where: Base-Base interactions energy: -341.730 where: short stacking energy: -150.725 Base-Backbone interact. energy: -1.089 local terms energy: -149.176303 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -28.922 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: 5, replica: 7 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -464.140375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.140375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.140375 (E_RNA) where: Base-Base interactions energy: -318.329 where: short stacking energy: -156.030 Base-Backbone interact. energy: -0.072 local terms energy: -145.739462 where: bonds (distance) C4'-P energy: -27.196 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.700 tors. eta vs tors. theta energy: -40.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -375.223125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.223125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.223125 (E_RNA) where: Base-Base interactions energy: -242.197 where: short stacking energy: -118.057 Base-Backbone interact. energy: -0.155 local terms energy: -132.871347 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -22.401 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -35.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -368.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.255984 (E_RNA) where: Base-Base interactions energy: -257.325 where: short stacking energy: -114.832 Base-Backbone interact. energy: 0.890 local terms energy: -111.820613 where: bonds (distance) C4'-P energy: -20.881 bonds (distance) P-C4' energy: -18.285 flat angles C4'-P-C4' energy: -24.227 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -29.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -333.353642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.353642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.353642 (E_RNA) where: Base-Base interactions energy: -226.050 where: short stacking energy: -99.909 Base-Backbone interact. energy: -1.188 local terms energy: -106.116151 where: bonds (distance) C4'-P energy: -19.820 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -28.462 flat angles P-C4'-P energy: -13.497 tors. eta vs tors. theta energy: -21.679 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -162.663516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.663516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.663516 (E_RNA) where: Base-Base interactions energy: -58.196 where: short stacking energy: -58.196 Base-Backbone interact. energy: -0.398 local terms energy: -104.070093 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -24.790 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -13.096 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -227.066970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.066970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.066970 (E_RNA) where: Base-Base interactions energy: -139.300 where: short stacking energy: -74.738 Base-Backbone interact. energy: -0.962 local terms energy: -86.805095 where: bonds (distance) C4'-P energy: -17.116 bonds (distance) P-C4' energy: -20.007 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -6.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -522.522529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.522529 (E_RNA) where: Base-Base interactions energy: -356.557 where: short stacking energy: -154.647 Base-Backbone interact. energy: -0.144 local terms energy: -165.821318 where: bonds (distance) C4'-P energy: -31.356 bonds (distance) P-C4' energy: -33.095 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.586 tors. eta vs tors. theta energy: -44.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -510.759987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.759987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.759987 (E_RNA) where: Base-Base interactions energy: -365.781 where: short stacking energy: -140.514 Base-Backbone interact. energy: -0.967 local terms energy: -144.011932 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -28.503 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -38.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -516.549129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.549129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.549129 (E_RNA) where: Base-Base interactions energy: -360.727 where: short stacking energy: -151.248 Base-Backbone interact. energy: -0.501 local terms energy: -155.321384 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -34.901 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -43.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -483.711630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.711630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.711630 (E_RNA) where: Base-Base interactions energy: -346.611 where: short stacking energy: -146.716 Base-Backbone interact. energy: 3.010 local terms energy: -140.111261 where: bonds (distance) C4'-P energy: -14.438 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -27.767 flat angles P-C4'-P energy: -27.597 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: 5, replica: 7 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -447.730337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.730337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.730337 (E_RNA) where: Base-Base interactions energy: -300.993 where: short stacking energy: -143.124 Base-Backbone interact. energy: -0.159 local terms energy: -146.578721 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -338.211059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.211059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.211059 (E_RNA) where: Base-Base interactions energy: -216.781 where: short stacking energy: -90.954 Base-Backbone interact. energy: -0.977 local terms energy: -120.452643 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -24.122 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -12.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -354.967768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.967768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.967768 (E_RNA) where: Base-Base interactions energy: -237.893 where: short stacking energy: -120.969 Base-Backbone interact. energy: -0.122 local terms energy: -116.952001 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -21.165 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -27.683 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: 8, replica: 5 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -340.699280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.699280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.699280 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -114.851 Base-Backbone interact. energy: -0.384 local terms energy: -121.411837 where: bonds (distance) C4'-P energy: -24.922 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -22.410 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -25.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -187.494363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.494363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.494363 (E_RNA) where: Base-Base interactions energy: -99.634 where: short stacking energy: -43.003 Base-Backbone interact. energy: 0.358 local terms energy: -88.218241 where: bonds (distance) C4'-P energy: -18.293 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: 0.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -252.526686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.526686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.526686 (E_RNA) where: Base-Base interactions energy: -154.459 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.465 local terms energy: -97.601942 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -23.358 flat angles C4'-P-C4' energy: -18.452 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -10.267 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -531.149316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.149316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.149316 (E_RNA) where: Base-Base interactions energy: -385.278 where: short stacking energy: -149.421 Base-Backbone interact. energy: -1.384 local terms energy: -144.487647 where: bonds (distance) C4'-P energy: -24.606 bonds (distance) P-C4' energy: -28.650 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -19.203 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -519.154446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.154446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.154446 (E_RNA) where: Base-Base interactions energy: -360.717 where: short stacking energy: -164.841 Base-Backbone interact. energy: -0.374 local terms energy: -158.062767 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -518.188997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.188997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.188997 (E_RNA) where: Base-Base interactions energy: -357.995 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.720 local terms energy: -159.473216 where: bonds (distance) C4'-P energy: -30.935 bonds (distance) P-C4' energy: -30.763 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -43.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -478.471246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.471246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.471246 (E_RNA) where: Base-Base interactions energy: -344.481 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.646 local terms energy: -133.344541 where: bonds (distance) C4'-P energy: -16.988 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -30.601 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -39.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -454.189660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.189660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.189660 (E_RNA) where: Base-Base interactions energy: -316.690 where: short stacking energy: -139.904 Base-Backbone interact. energy: -0.366 local terms energy: -137.133664 where: bonds (distance) C4'-P energy: -22.680 bonds (distance) P-C4' energy: -24.467 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -19.134 tors. eta vs tors. theta energy: -38.542 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: 10 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -372.430124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.430124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.430124 (E_RNA) where: Base-Base interactions energy: -260.141 where: short stacking energy: -111.381 Base-Backbone interact. energy: -1.242 local terms energy: -111.047241 where: bonds (distance) C4'-P energy: -25.675 bonds (distance) P-C4' energy: -28.707 flat angles C4'-P-C4' energy: -21.656 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -24.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -364.757332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.757332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.757332 (E_RNA) where: Base-Base interactions energy: -221.152 where: short stacking energy: -101.320 Base-Backbone interact. energy: -0.526 local terms energy: -143.078896 where: bonds (distance) C4'-P energy: -28.940 bonds (distance) P-C4' energy: -32.365 flat angles C4'-P-C4' energy: -28.078 flat angles P-C4'-P energy: -20.384 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: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -338.126601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.126601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.126601 (E_RNA) where: Base-Base interactions energy: -222.232 where: short stacking energy: -88.254 Base-Backbone interact. energy: 0.731 local terms energy: -116.625674 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -15.050 tors. eta vs tors. theta energy: -22.013 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: 9, replica: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -248.498235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.498235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.498235 (E_RNA) where: Base-Base interactions energy: -146.838 where: short stacking energy: -86.112 Base-Backbone interact. energy: -0.508 local terms energy: -101.152347 where: bonds (distance) C4'-P energy: -14.068 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -14.623 tors. eta vs tors. theta energy: -20.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -182.342624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.342624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.342624 (E_RNA) where: Base-Base interactions energy: -98.965 where: short stacking energy: -65.168 Base-Backbone interact. energy: -0.267 local terms energy: -83.111003 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -25.738 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -9.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -528.971048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.971048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.971048 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -146.976 Base-Backbone interact. energy: -0.485 local terms energy: -150.186625 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -31.026 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -42.203 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: 3 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -530.207555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.207555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.207555 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.735 local terms energy: -160.418035 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -33.313 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -44.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -513.430294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.430294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.430294 (E_RNA) where: Base-Base interactions energy: -350.212 where: short stacking energy: -151.336 Base-Backbone interact. energy: -0.747 local terms energy: -162.470851 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -33.292 flat angles C4'-P-C4' energy: -30.943 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -47.481 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: 7 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -453.820741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.820741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.820741 (E_RNA) where: Base-Base interactions energy: -312.409 where: short stacking energy: -139.797 Base-Backbone interact. energy: -0.058 local terms energy: -141.353615 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -449.238130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.238130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.238130 (E_RNA) where: Base-Base interactions energy: -309.302 where: short stacking energy: -135.731 Base-Backbone interact. energy: -1.110 local terms energy: -138.826269 where: bonds (distance) C4'-P energy: -25.266 bonds (distance) P-C4' energy: -28.923 flat angles C4'-P-C4' energy: -28.940 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -385.817685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.817685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.817685 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -126.419 Base-Backbone interact. energy: -0.100 local terms energy: -121.252923 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -23.068 flat angles C4'-P-C4' energy: -27.225 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -30.658 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: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -381.631788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.631788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.631788 (E_RNA) where: Base-Base interactions energy: -248.794 where: short stacking energy: -128.715 Base-Backbone interact. energy: -0.118 local terms energy: -132.719610 where: bonds (distance) C4'-P energy: -26.637 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -34.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -333.590353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.590353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.590353 (E_RNA) where: Base-Base interactions energy: -220.719 where: short stacking energy: -98.702 Base-Backbone interact. energy: 0.869 local terms energy: -113.740417 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -28.875 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -21.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -230.326313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.326313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.326313 (E_RNA) where: Base-Base interactions energy: -137.040 where: short stacking energy: -62.372 Base-Backbone interact. energy: -0.849 local terms energy: -92.437478 where: bonds (distance) C4'-P energy: -26.559 bonds (distance) P-C4' energy: -16.095 flat angles C4'-P-C4' energy: -29.573 flat angles P-C4'-P energy: -14.339 tors. eta vs tors. theta energy: -5.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -175.326282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.326282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.326282 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -46.066 Base-Backbone interact. energy: -0.478 local terms energy: -81.477478 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -23.918 flat angles P-C4'-P energy: -10.074 tors. eta vs tors. theta energy: 1.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -527.146342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.146342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.146342 (E_RNA) where: Base-Base interactions energy: -371.782 where: short stacking energy: -160.759 Base-Backbone interact. energy: -0.680 local terms energy: -154.684238 where: bonds (distance) C4'-P energy: -32.439 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -42.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -519.289877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.289877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.289877 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -147.555 Base-Backbone interact. energy: -0.433 local terms energy: -163.086518 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -35.694 flat angles C4'-P-C4' energy: -31.633 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -42.715 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -498.512624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.512624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.512624 (E_RNA) where: Base-Base interactions energy: -348.256 where: short stacking energy: -146.858 Base-Backbone interact. energy: -1.198 local terms energy: -149.058547 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -26.494 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.066 tors. eta vs tors. theta energy: -40.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -461.293271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.293271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.293271 (E_RNA) where: Base-Base interactions energy: -304.140 where: short stacking energy: -152.216 Base-Backbone interact. energy: -0.857 local terms energy: -156.296011 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -37.306 flat angles C4'-P-C4' energy: -30.935 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -42.767 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: 4 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -443.682895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682895 (E_RNA) where: Base-Base interactions energy: -309.176 where: short stacking energy: -138.441 Base-Backbone interact. energy: -0.499 local terms energy: -134.007750 where: bonds (distance) C4'-P energy: -20.966 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -15.541 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -381.359594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.359594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.359594 (E_RNA) where: Base-Base interactions energy: -246.945 where: short stacking energy: -110.946 Base-Backbone interact. energy: -0.372 local terms energy: -134.042479 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -28.355 flat angles P-C4'-P energy: -19.586 tors. eta vs tors. theta energy: -30.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -350.412156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.412156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.412156 (E_RNA) where: Base-Base interactions energy: -241.339 where: short stacking energy: -109.758 Base-Backbone interact. energy: -0.468 local terms energy: -108.605667 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -21.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -342.532022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.532022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.532022 (E_RNA) where: Base-Base interactions energy: -217.140 where: short stacking energy: -103.636 Base-Backbone interact. energy: -1.568 local terms energy: -123.823923 where: bonds (distance) C4'-P energy: -30.543 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -26.354 flat angles P-C4'-P energy: -11.493 tors. eta vs tors. theta energy: -26.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -236.721696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.721696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.721696 (E_RNA) where: Base-Base interactions energy: -135.112 where: short stacking energy: -78.546 Base-Backbone interact. energy: -0.292 local terms energy: -101.317858 where: bonds (distance) C4'-P energy: -15.954 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -26.850 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -13.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -147.735947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.735947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.735947 (E_RNA) where: Base-Base interactions energy: -55.664 where: short stacking energy: -49.519 Base-Backbone interact. energy: 1.383 local terms energy: -93.454977 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -21.073 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -521.582643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.582643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.582643 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -153.081 Base-Backbone interact. energy: -0.282 local terms energy: -152.294681 where: bonds (distance) C4'-P energy: -22.690 bonds (distance) P-C4' energy: -31.929 flat angles C4'-P-C4' energy: -35.933 flat angles P-C4'-P energy: -16.553 tors. eta vs tors. theta energy: -45.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -518.882538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.882538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.882538 (E_RNA) where: Base-Base interactions energy: -355.600 where: short stacking energy: -153.069 Base-Backbone interact. energy: -0.147 local terms energy: -163.135239 where: bonds (distance) C4'-P energy: -25.482 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -46.493 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -501.877692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.877692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.877692 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -141.106 Base-Backbone interact. energy: -1.619 local terms energy: -139.359404 where: bonds (distance) C4'-P energy: -21.557 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -21.898 tors. eta vs tors. theta energy: -39.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -461.724453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.724453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.724453 (E_RNA) where: Base-Base interactions energy: -311.928 where: short stacking energy: -140.606 Base-Backbone interact. energy: -1.405 local terms energy: -148.392175 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -20.402 tors. eta vs tors. theta energy: -38.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -448.464297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.464297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.464297 (E_RNA) where: Base-Base interactions energy: -300.166 where: short stacking energy: -150.705 Base-Backbone interact. energy: -0.001 local terms energy: -148.297879 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -41.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -388.203263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.203263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.203263 (E_RNA) where: Base-Base interactions energy: -258.660 where: short stacking energy: -110.736 Base-Backbone interact. energy: -1.952 local terms energy: -127.591047 where: bonds (distance) C4'-P energy: -28.422 bonds (distance) P-C4' energy: -21.897 flat angles C4'-P-C4' energy: -30.877 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -24.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -357.309282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.309282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.309282 (E_RNA) where: Base-Base interactions energy: -236.897 where: short stacking energy: -122.238 Base-Backbone interact. energy: 0.084 local terms energy: -120.496427 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -29.204 flat angles C4'-P-C4' energy: -27.682 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: -24.098 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -324.285595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.285595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.285595 (E_RNA) where: Base-Base interactions energy: -210.797 where: short stacking energy: -112.022 Base-Backbone interact. energy: -0.653 local terms energy: -112.835711 where: bonds (distance) C4'-P energy: -24.228 bonds (distance) P-C4' energy: -29.646 flat angles C4'-P-C4' energy: -19.563 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -17.902 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -240.787059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.787059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.787059 (E_RNA) where: Base-Base interactions energy: -143.242 where: short stacking energy: -81.072 Base-Backbone interact. energy: 0.116 local terms energy: -97.660698 where: bonds (distance) C4'-P energy: -21.334 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -14.808 tors. eta vs tors. theta energy: -12.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -165.617382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.617382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.617382 (E_RNA) where: Base-Base interactions energy: -81.950 where: short stacking energy: -44.270 Base-Backbone interact. energy: -0.548 local terms energy: -83.119416 where: bonds (distance) C4'-P energy: -22.945 bonds (distance) P-C4' energy: -19.610 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: -0.778 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: 2 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -517.844121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.844121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.844121 (E_RNA) where: Base-Base interactions energy: -357.989 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.317 local terms energy: -159.538537 where: bonds (distance) C4'-P energy: -27.308 bonds (distance) P-C4' energy: -26.016 flat angles C4'-P-C4' energy: -36.654 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -43.683 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: 2, replica: 3 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -512.803906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.803906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.803906 (E_RNA) where: Base-Base interactions energy: -355.078 where: short stacking energy: -149.838 Base-Backbone interact. energy: -0.432 local terms energy: -157.293225 where: bonds (distance) C4'-P energy: -32.558 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -32.427 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -504.457424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.457424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.457424 (E_RNA) where: Base-Base interactions energy: -352.683 where: short stacking energy: -142.064 Base-Backbone interact. energy: -0.781 local terms energy: -150.993294 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.900 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -41.987 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: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -470.316319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316319 (E_RNA) where: Base-Base interactions energy: -326.236 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.355 local terms energy: -143.725081 where: bonds (distance) C4'-P energy: -22.445 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -22.186 flat angles P-C4'-P energy: -23.403 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: 5, replica: 7 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -462.757750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.757750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.757750 (E_RNA) where: Base-Base interactions energy: -318.440 where: short stacking energy: -150.068 Base-Backbone interact. energy: -0.693 local terms energy: -143.624794 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -42.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -405.390598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.390598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.390598 (E_RNA) where: Base-Base interactions energy: -276.633 where: short stacking energy: -114.758 Base-Backbone interact. energy: -0.136 local terms energy: -128.620722 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -25.633 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -25.250 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: 5 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -350.629759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.629759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.629759 (E_RNA) where: Base-Base interactions energy: -217.968 where: short stacking energy: -118.194 Base-Backbone interact. energy: -0.008 local terms energy: -132.653659 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -30.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -350.929184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.929184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.929184 (E_RNA) where: Base-Base interactions energy: -224.021 where: short stacking energy: -108.763 Base-Backbone interact. energy: 0.849 local terms energy: -127.757557 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -22.321 flat angles C4'-P-C4' energy: -27.296 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -32.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -242.789111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.789111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.789111 (E_RNA) where: Base-Base interactions energy: -142.625 where: short stacking energy: -80.696 Base-Backbone interact. energy: -0.553 local terms energy: -99.611117 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -30.273 flat angles C4'-P-C4' energy: -22.814 flat angles P-C4'-P energy: -11.251 tors. eta vs tors. theta energy: -6.733 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: 9 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -156.457291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.457291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.457291 (E_RNA) where: Base-Base interactions energy: -79.384 where: short stacking energy: -55.582 Base-Backbone interact. energy: -1.485 local terms energy: -75.587597 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -16.751 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: 1.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -506.410642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.410642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410642 (E_RNA) where: Base-Base interactions energy: -350.707 where: short stacking energy: -152.699 Base-Backbone interact. energy: -0.523 local terms energy: -155.181177 where: bonds (distance) C4'-P energy: -29.312 bonds (distance) P-C4' energy: -32.594 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -43.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -518.755605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.755605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.755605 (E_RNA) where: Base-Base interactions energy: -374.758 where: short stacking energy: -162.358 Base-Backbone interact. energy: -1.133 local terms energy: -142.865164 where: bonds (distance) C4'-P energy: -22.556 bonds (distance) P-C4' energy: -30.483 flat angles C4'-P-C4' energy: -25.806 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -515.847137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.847137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.847137 (E_RNA) where: Base-Base interactions energy: -366.559 where: short stacking energy: -147.193 Base-Backbone interact. energy: -1.066 local terms energy: -148.222096 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -38.594 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: 255 Temperature: 1.050000 Total energy: -480.909121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.909121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.909121 (E_RNA) where: Base-Base interactions energy: -338.332 where: short stacking energy: -161.229 Base-Backbone interact. energy: -1.178 local terms energy: -141.399262 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -39.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -461.332916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.332916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.332916 (E_RNA) where: Base-Base interactions energy: -314.837 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.008 local terms energy: -146.488045 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -38.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -376.619551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.619551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.619551 (E_RNA) where: Base-Base interactions energy: -254.635 where: short stacking energy: -116.605 Base-Backbone interact. energy: -0.707 local terms energy: -121.277281 where: bonds (distance) C4'-P energy: -25.179 bonds (distance) P-C4' energy: -23.391 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -31.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -351.385250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.385250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.385250 (E_RNA) where: Base-Base interactions energy: -211.162 where: short stacking energy: -103.411 Base-Backbone interact. energy: -0.076 local terms energy: -140.148017 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -19.894 tors. eta vs tors. theta energy: -35.044 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: 8 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -326.773166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.773166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.773166 (E_RNA) where: Base-Base interactions energy: -212.187 where: short stacking energy: -96.921 Base-Backbone interact. energy: -0.494 local terms energy: -114.092031 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -20.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -253.222705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.222705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.222705 (E_RNA) where: Base-Base interactions energy: -149.439 where: short stacking energy: -74.351 Base-Backbone interact. energy: 0.003 local terms energy: -103.787388 where: bonds (distance) C4'-P energy: -24.378 bonds (distance) P-C4' energy: -28.333 flat angles C4'-P-C4' energy: -25.024 flat angles P-C4'-P energy: -7.774 tors. eta vs tors. theta energy: -18.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -154.712062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.712062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.712062 (E_RNA) where: Base-Base interactions energy: -60.544 where: short stacking energy: -53.877 Base-Backbone interact. energy: -0.022 local terms energy: -94.146328 where: bonds (distance) C4'-P energy: -29.664 bonds (distance) P-C4' energy: -26.729 flat angles C4'-P-C4' energy: -22.692 flat angles P-C4'-P energy: -10.070 tors. eta vs tors. theta energy: -4.990 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: 256 Temperature: 0.900000 Total energy: -535.182074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.182074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.182074 (E_RNA) where: Base-Base interactions energy: -382.884 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.244 local terms energy: -152.054164 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -44.050 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: 2 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -517.617008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.617008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.617008 (E_RNA) where: Base-Base interactions energy: -367.503 where: short stacking energy: -158.983 Base-Backbone interact. energy: -0.275 local terms energy: -149.839420 where: bonds (distance) C4'-P energy: -24.286 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.792 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: 3, replica: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -523.225313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.225313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.225313 (E_RNA) where: Base-Base interactions energy: -364.148 where: short stacking energy: -150.364 Base-Backbone interact. energy: -0.299 local terms energy: -158.778338 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -32.595 flat angles P-C4'-P energy: -23.754 tors. eta vs tors. theta energy: -39.153 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: 4 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -486.370759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.370759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.370759 (E_RNA) where: Base-Base interactions energy: -336.962 where: short stacking energy: -157.729 Base-Backbone interact. energy: -0.667 local terms energy: -148.742163 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -468.233474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.233474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.233474 (E_RNA) where: Base-Base interactions energy: -318.943 where: short stacking energy: -148.722 Base-Backbone interact. energy: -0.240 local terms energy: -149.050264 where: bonds (distance) C4'-P energy: -30.554 bonds (distance) P-C4' energy: -27.030 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -40.167 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -371.272964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.272964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.272964 (E_RNA) where: Base-Base interactions energy: -243.522 where: short stacking energy: -114.457 Base-Backbone interact. energy: -0.306 local terms energy: -127.444436 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -348.644573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.644573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.644573 (E_RNA) where: Base-Base interactions energy: -234.375 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.957 local terms energy: -113.311934 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -24.871 flat angles P-C4'-P energy: -12.891 tors. eta vs tors. theta energy: -24.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -353.423227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.423227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.423227 (E_RNA) where: Base-Base interactions energy: -235.492 where: short stacking energy: -104.625 Base-Backbone interact. energy: -0.764 local terms energy: -117.166502 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -25.759 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -17.586 tors. eta vs tors. theta energy: -23.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -252.827858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.827858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.827858 (E_RNA) where: Base-Base interactions energy: -147.860 where: short stacking energy: -82.177 Base-Backbone interact. energy: -1.470 local terms energy: -103.497609 where: bonds (distance) C4'-P energy: -22.632 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -11.045 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -140.000513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.000513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.000513 (E_RNA) where: Base-Base interactions energy: -63.059 where: short stacking energy: -54.109 Base-Backbone interact. energy: 1.453 local terms energy: -78.394731 where: bonds (distance) C4'-P energy: -27.599 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -12.518 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -1.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -525.264752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.264752 (E_RNA) where: Base-Base interactions energy: -363.317 where: short stacking energy: -157.879 Base-Backbone interact. energy: -1.212 local terms energy: -160.735774 where: bonds (distance) C4'-P energy: -27.821 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -23.313 tors. eta vs tors. theta energy: -41.514 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: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -517.103401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.103401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.103401 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -146.003 Base-Backbone interact. energy: -2.802 local terms energy: -143.298630 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -32.134 flat angles C4'-P-C4' energy: -33.876 flat angles P-C4'-P energy: -16.259 tors. eta vs tors. theta energy: -34.022 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: 3, replica: 2 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -514.853793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.853793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.853793 (E_RNA) where: Base-Base interactions energy: -355.219 where: short stacking energy: -154.613 Base-Backbone interact. energy: -0.233 local terms energy: -159.402184 where: bonds (distance) C4'-P energy: -32.381 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -45.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -452.629359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.629359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.629359 (E_RNA) where: Base-Base interactions energy: -300.167 where: short stacking energy: -143.111 Base-Backbone interact. energy: 2.536 local terms energy: -154.998840 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -37.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -471.661881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.661881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.661881 (E_RNA) where: Base-Base interactions energy: -331.731 where: short stacking energy: -152.523 Base-Backbone interact. energy: 0.822 local terms energy: -140.752697 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -40.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -380.135038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.135038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.135038 (E_RNA) where: Base-Base interactions energy: -254.790 where: short stacking energy: -122.971 Base-Backbone interact. energy: -0.466 local terms energy: -124.879037 where: bonds (distance) C4'-P energy: -20.730 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -375.462479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.462479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.462479 (E_RNA) where: Base-Base interactions energy: -250.469 where: short stacking energy: -106.589 Base-Backbone interact. energy: 4.266 local terms energy: -129.259269 where: bonds (distance) C4'-P energy: -24.970 bonds (distance) P-C4' energy: -33.889 flat angles C4'-P-C4' energy: -31.545 flat angles P-C4'-P energy: -13.112 tors. eta vs tors. theta energy: -25.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -367.868970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.868970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.868970 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -111.167 Base-Backbone interact. energy: -0.179 local terms energy: -131.801177 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -24.331 flat angles C4'-P-C4' energy: -35.329 flat angles P-C4'-P energy: -16.971 tors. eta vs tors. theta energy: -29.148 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: 1 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -259.583522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.583522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.583522 (E_RNA) where: Base-Base interactions energy: -152.628 where: short stacking energy: -73.197 Base-Backbone interact. energy: -1.216 local terms energy: -105.739847 where: bonds (distance) C4'-P energy: -31.746 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -20.774 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -15.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -148.538816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.538816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.538816 (E_RNA) where: Base-Base interactions energy: -56.608 where: short stacking energy: -44.505 Base-Backbone interact. energy: -1.262 local terms energy: -90.669255 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -28.597 flat angles C4'-P-C4' energy: -18.412 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -1.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -535.969610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.969610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.969610 (E_RNA) where: Base-Base interactions energy: -363.007 where: short stacking energy: -155.282 Base-Backbone interact. energy: -0.826 local terms energy: -172.137163 where: bonds (distance) C4'-P energy: -34.747 bonds (distance) P-C4' energy: -34.129 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -42.202 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -514.885802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.885802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.885802 (E_RNA) where: Base-Base interactions energy: -362.237 where: short stacking energy: -146.088 Base-Backbone interact. energy: -0.822 local terms energy: -151.826990 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -31.986 flat angles C4'-P-C4' energy: -32.370 flat angles P-C4'-P energy: -23.556 tors. eta vs tors. theta energy: -35.771 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: 258 Temperature: 1.000000 Total energy: -509.884482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.884482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.884482 (E_RNA) where: Base-Base interactions energy: -360.057 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.615 local terms energy: -149.212222 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -19.752 tors. eta vs tors. theta energy: -43.131 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: 7 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -465.768071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.768071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.768071 (E_RNA) where: Base-Base interactions energy: -306.654 where: short stacking energy: -154.404 Base-Backbone interact. energy: -0.260 local terms energy: -158.854723 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -25.348 tors. eta vs tors. theta energy: -44.769 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: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -471.620459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.620459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.620459 (E_RNA) where: Base-Base interactions energy: -330.949 where: short stacking energy: -154.582 Base-Backbone interact. energy: 1.225 local terms energy: -141.896237 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -28.183 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -43.429 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: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -374.771130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.771130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.771130 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -113.282 Base-Backbone interact. energy: 1.175 local terms energy: -116.897462 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -23.136 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -22.288 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: 258 Temperature: 1.200000 Total energy: -379.819024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.819024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.819024 (E_RNA) where: Base-Base interactions energy: -256.641 where: short stacking energy: -110.898 Base-Backbone interact. energy: -1.019 local terms energy: -122.158805 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -30.965 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: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -348.795705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.795705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.795705 (E_RNA) where: Base-Base interactions energy: -215.479 where: short stacking energy: -99.620 Base-Backbone interact. energy: -1.055 local terms energy: -132.261242 where: bonds (distance) C4'-P energy: -28.865 bonds (distance) P-C4' energy: -28.667 flat angles C4'-P-C4' energy: -25.407 flat angles P-C4'-P energy: -16.262 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -255.786424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.786424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.786424 (E_RNA) where: Base-Base interactions energy: -165.758 where: short stacking energy: -88.626 Base-Backbone interact. energy: -0.166 local terms energy: -89.862009 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -18.529 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -9.769 tors. eta vs tors. theta energy: -11.489 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: 9 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -150.854700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.854700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.854700 (E_RNA) where: Base-Base interactions energy: -49.716 where: short stacking energy: -50.003 Base-Backbone interact. energy: -0.137 local terms energy: -101.001643 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -29.059 flat angles C4'-P-C4' energy: -23.238 flat angles P-C4'-P energy: -16.018 tors. eta vs tors. theta energy: -9.907 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -534.632567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632567 (E_RNA) where: Base-Base interactions energy: -380.484 where: short stacking energy: -159.897 Base-Backbone interact. energy: -0.284 local terms energy: -153.864634 where: bonds (distance) C4'-P energy: -23.659 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -42.856 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -510.757528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.757528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.757528 (E_RNA) where: Base-Base interactions energy: -367.103 where: short stacking energy: -150.520 Base-Backbone interact. energy: -0.426 local terms energy: -143.229107 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -20.680 tors. eta vs tors. theta energy: -38.328 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: 2 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -516.364717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.364717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.364717 (E_RNA) where: Base-Base interactions energy: -365.676 where: short stacking energy: -153.612 Base-Backbone interact. energy: -0.751 local terms energy: -149.937632 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -33.927 flat angles P-C4'-P energy: -22.697 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -492.828767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.828767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.828767 (E_RNA) where: Base-Base interactions energy: -340.417 where: short stacking energy: -148.338 Base-Backbone interact. energy: -0.115 local terms energy: -152.297000 where: bonds (distance) C4'-P energy: -31.619 bonds (distance) P-C4' energy: -26.857 flat angles C4'-P-C4' energy: -31.869 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -40.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -452.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.747180 (E_RNA) where: Base-Base interactions energy: -306.025 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.136 local terms energy: -146.586063 where: bonds (distance) C4'-P energy: -19.657 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -397.749198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.749198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.749198 (E_RNA) where: Base-Base interactions energy: -262.570 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.914 local terms energy: -134.265360 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -24.238 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -29.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -364.547554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.547554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.547554 (E_RNA) where: Base-Base interactions energy: -235.260 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.108 local terms energy: -129.178884 where: bonds (distance) C4'-P energy: -24.404 bonds (distance) P-C4' energy: -21.116 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -29.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -330.890033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.890033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.890033 (E_RNA) where: Base-Base interactions energy: -214.739 where: short stacking energy: -102.371 Base-Backbone interact. energy: -0.374 local terms energy: -115.777494 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -21.623 flat angles C4'-P-C4' energy: -24.647 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -21.241 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: 259 Temperature: 1.300000 Total energy: -245.707020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.707020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.707020 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -72.052 Base-Backbone interact. energy: 2.765 local terms energy: -109.681321 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -27.767 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -18.297 tors. eta vs tors. theta energy: -14.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -188.591908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.591908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.591908 (E_RNA) where: Base-Base interactions energy: -91.862 where: short stacking energy: -68.299 Base-Backbone interact. energy: -0.071 local terms energy: -96.658809 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -17.435 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -8.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -522.795677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.795677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.795677 (E_RNA) where: Base-Base interactions energy: -369.423 where: short stacking energy: -151.764 Base-Backbone interact. energy: -0.468 local terms energy: -152.905090 where: bonds (distance) C4'-P energy: -27.615 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.543 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: -44.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -502.012646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.012646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.012646 (E_RNA) where: Base-Base interactions energy: -341.642 where: short stacking energy: -150.248 Base-Backbone interact. energy: -0.942 local terms energy: -159.428825 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -32.017 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -40.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -504.810093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.810093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.810093 (E_RNA) where: Base-Base interactions energy: -355.444 where: short stacking energy: -152.437 Base-Backbone interact. energy: -1.031 local terms energy: -148.334771 where: bonds (distance) C4'-P energy: -30.485 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -41.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -487.639409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.639409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.639409 (E_RNA) where: Base-Base interactions energy: -344.051 where: short stacking energy: -143.618 Base-Backbone interact. energy: -1.338 local terms energy: -142.250831 where: bonds (distance) C4'-P energy: -15.191 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -39.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -449.410563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.410563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.410563 (E_RNA) where: Base-Base interactions energy: -310.730 where: short stacking energy: -141.183 Base-Backbone interact. energy: -0.532 local terms energy: -138.148826 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -15.356 tors. eta vs tors. theta energy: -41.674 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: 10 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -393.049371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.049371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.049371 (E_RNA) where: Base-Base interactions energy: -259.464 where: short stacking energy: -124.816 Base-Backbone interact. energy: -0.322 local terms energy: -133.263445 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -35.324 flat angles C4'-P-C4' energy: -24.141 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -31.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -336.431292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.431292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.431292 (E_RNA) where: Base-Base interactions energy: -215.278 where: short stacking energy: -105.319 Base-Backbone interact. energy: 2.875 local terms energy: -124.028929 where: bonds (distance) C4'-P energy: -22.191 bonds (distance) P-C4' energy: -31.092 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -24.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -339.401483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.401483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.401483 (E_RNA) where: Base-Base interactions energy: -222.062 where: short stacking energy: -109.593 Base-Backbone interact. energy: -0.063 local terms energy: -117.276669 where: bonds (distance) C4'-P energy: -28.857 bonds (distance) P-C4' energy: -22.616 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -21.714 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -253.526073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.526073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.526073 (E_RNA) where: Base-Base interactions energy: -158.515 where: short stacking energy: -76.323 Base-Backbone interact. energy: -0.341 local terms energy: -94.670434 where: bonds (distance) C4'-P energy: -13.405 bonds (distance) P-C4' energy: -28.026 flat angles C4'-P-C4' energy: -25.886 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -13.319 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: 9 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -170.866829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.866829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.866829 (E_RNA) where: Base-Base interactions energy: -85.107 where: short stacking energy: -53.314 Base-Backbone interact. energy: 5.625 local terms energy: -91.384358 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -26.138 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -2.953 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -539.394697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.394697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.394697 (E_RNA) where: Base-Base interactions energy: -377.297 where: short stacking energy: -163.957 Base-Backbone interact. energy: -0.362 local terms energy: -161.735422 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -45.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -519.327019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.327019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.327019 (E_RNA) where: Base-Base interactions energy: -370.783 where: short stacking energy: -159.984 Base-Backbone interact. energy: -0.592 local terms energy: -147.951454 where: bonds (distance) C4'-P energy: -25.715 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -13.731 tors. eta vs tors. theta energy: -43.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -506.019041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.019041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.019041 (E_RNA) where: Base-Base interactions energy: -336.724 where: short stacking energy: -151.318 Base-Backbone interact. energy: -0.076 local terms energy: -169.219372 where: bonds (distance) C4'-P energy: -31.713 bonds (distance) P-C4' energy: -35.211 flat angles C4'-P-C4' energy: -35.960 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -44.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -478.782842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.782842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.782842 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -134.522 Base-Backbone interact. energy: -0.987 local terms energy: -146.418710 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -22.780 tors. eta vs tors. theta energy: -37.629 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: 261 Temperature: 1.100000 Total energy: -470.468590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.468590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.468590 (E_RNA) where: Base-Base interactions energy: -318.447 where: short stacking energy: -161.615 Base-Backbone interact. energy: -0.402 local terms energy: -151.620005 where: bonds (distance) C4'-P energy: -19.401 bonds (distance) P-C4' energy: -29.200 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -25.446 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: 6, replica: 10 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -388.228736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.228736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.228736 (E_RNA) where: Base-Base interactions energy: -247.250 where: short stacking energy: -107.825 Base-Backbone interact. energy: -1.353 local terms energy: -139.625911 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -14.382 tors. eta vs tors. theta energy: -29.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -346.221501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.221501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.221501 (E_RNA) where: Base-Base interactions energy: -227.282 where: short stacking energy: -107.734 Base-Backbone interact. energy: 1.978 local terms energy: -120.916926 where: bonds (distance) C4'-P energy: -27.760 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -33.125 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -22.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -348.867265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.867265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.867265 (E_RNA) where: Base-Base interactions energy: -226.004 where: short stacking energy: -102.766 Base-Backbone interact. energy: 0.926 local terms energy: -123.788671 where: bonds (distance) C4'-P energy: -20.728 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.746 flat angles P-C4'-P energy: -12.602 tors. eta vs tors. theta energy: -28.403 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: 261 Temperature: 1.300000 Total energy: -266.364268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.364268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.364268 (E_RNA) where: Base-Base interactions energy: -163.483 where: short stacking energy: -80.187 Base-Backbone interact. energy: -0.031 local terms energy: -102.849615 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -10.594 tors. eta vs tors. theta energy: -21.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -168.336107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.336107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.336107 (E_RNA) where: Base-Base interactions energy: -76.844 where: short stacking energy: -43.655 Base-Backbone interact. energy: -0.031 local terms energy: -91.461484 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -18.770 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -5.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -521.090573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.090573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.090573 (E_RNA) where: Base-Base interactions energy: -370.322 where: short stacking energy: -162.182 Base-Backbone interact. energy: -0.367 local terms energy: -150.401438 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -44.156 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: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -520.634420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.634420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.634420 (E_RNA) where: Base-Base interactions energy: -361.768 where: short stacking energy: -160.484 Base-Backbone interact. energy: -1.171 local terms energy: -157.695584 where: bonds (distance) C4'-P energy: -30.981 bonds (distance) P-C4' energy: -27.578 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -45.463 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: 4 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -486.873633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.873633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.873633 (E_RNA) where: Base-Base interactions energy: -339.011 where: short stacking energy: -145.651 Base-Backbone interact. energy: -0.131 local terms energy: -147.731253 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -22.774 tors. eta vs tors. theta energy: -37.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -474.989654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.989654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.989654 (E_RNA) where: Base-Base interactions energy: -336.672 where: short stacking energy: -145.395 Base-Backbone interact. energy: -0.511 local terms energy: -137.807456 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -33.716 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -459.999914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.999914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.999914 (E_RNA) where: Base-Base interactions energy: -307.677 where: short stacking energy: -154.807 Base-Backbone interact. energy: -0.015 local terms energy: -152.308129 where: bonds (distance) C4'-P energy: -30.518 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -34.490 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -42.705 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: 262 Temperature: 1.150000 Total energy: -385.384258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.384258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.384258 (E_RNA) where: Base-Base interactions energy: -252.851 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.373 local terms energy: -132.160570 where: bonds (distance) C4'-P energy: -23.174 bonds (distance) P-C4' energy: -28.144 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -22.358 tors. eta vs tors. theta energy: -31.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -328.871446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.871446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.871446 (E_RNA) where: Base-Base interactions energy: -232.108 where: short stacking energy: -101.808 Base-Backbone interact. energy: 0.874 local terms energy: -97.637675 where: bonds (distance) C4'-P energy: -14.835 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -12.885 tors. eta vs tors. theta energy: -16.436 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: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -354.527367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.527367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.527367 (E_RNA) where: Base-Base interactions energy: -227.995 where: short stacking energy: -118.482 Base-Backbone interact. energy: -0.100 local terms energy: -126.432164 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -24.334 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -29.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -251.566400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.566400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.566400 (E_RNA) where: Base-Base interactions energy: -139.727 where: short stacking energy: -70.944 Base-Backbone interact. energy: 0.113 local terms energy: -111.952232 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -33.047 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -6.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -143.180545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.180545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.180545 (E_RNA) where: Base-Base interactions energy: -45.517 where: short stacking energy: -40.398 Base-Backbone interact. energy: -0.924 local terms energy: -96.739848 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -15.141 tors. eta vs tors. theta energy: -2.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -533.964961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.964961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.964961 (E_RNA) where: Base-Base interactions energy: -372.895 where: short stacking energy: -166.565 Base-Backbone interact. energy: -0.686 local terms energy: -160.384067 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -46.444 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: 4 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -496.452292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.452292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.452292 (E_RNA) where: Base-Base interactions energy: -352.680 where: short stacking energy: -155.834 Base-Backbone interact. energy: -1.842 local terms energy: -141.930204 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -28.373 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -42.838 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: 263 Temperature: 1.000000 Total energy: -505.588379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.588379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.588379 (E_RNA) where: Base-Base interactions energy: -344.800 where: short stacking energy: -158.387 Base-Backbone interact. energy: -0.166 local terms energy: -160.622654 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -31.797 flat angles C4'-P-C4' energy: -32.331 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -45.211 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: 6 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -504.470441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470441 (E_RNA) where: Base-Base interactions energy: -350.817 where: short stacking energy: -155.937 Base-Backbone interact. energy: -0.850 local terms energy: -152.803412 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.437 flat angles C4'-P-C4' energy: -31.279 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -48.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -447.151741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.151741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.151741 (E_RNA) where: Base-Base interactions energy: -309.165 where: short stacking energy: -151.827 Base-Backbone interact. energy: -0.062 local terms energy: -137.924314 where: bonds (distance) C4'-P energy: -14.690 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -33.808 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -41.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -378.514513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.514513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.514513 (E_RNA) where: Base-Base interactions energy: -251.668 where: short stacking energy: -129.682 Base-Backbone interact. energy: -0.154 local terms energy: -126.692025 where: bonds (distance) C4'-P energy: -16.990 bonds (distance) P-C4' energy: -22.799 flat angles C4'-P-C4' energy: -31.398 flat angles P-C4'-P energy: -22.949 tors. eta vs tors. theta energy: -32.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -360.249232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.249232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.249232 (E_RNA) where: Base-Base interactions energy: -237.843 where: short stacking energy: -114.599 Base-Backbone interact. energy: 0.442 local terms energy: -122.848315 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -28.676 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: 5 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -343.167786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.167786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.167786 (E_RNA) where: Base-Base interactions energy: -228.170 where: short stacking energy: -102.771 Base-Backbone interact. energy: -0.507 local terms energy: -114.490140 where: bonds (distance) C4'-P energy: -19.388 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -29.908 flat angles P-C4'-P energy: -15.959 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -243.145112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.145112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.145112 (E_RNA) where: Base-Base interactions energy: -140.478 where: short stacking energy: -84.689 Base-Backbone interact. energy: 0.198 local terms energy: -102.864666 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -26.632 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -10.120 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -147.799029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.799029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.799029 (E_RNA) where: Base-Base interactions energy: -65.291 where: short stacking energy: -52.039 Base-Backbone interact. energy: -0.390 local terms energy: -82.118338 where: bonds (distance) C4'-P energy: -26.332 bonds (distance) P-C4' energy: -25.651 flat angles C4'-P-C4' energy: -21.215 flat angles P-C4'-P energy: -13.063 tors. eta vs tors. theta energy: 4.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -540.501444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.501444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.501444 (E_RNA) where: Base-Base interactions energy: -378.714 where: short stacking energy: -157.046 Base-Backbone interact. energy: -0.126 local terms energy: -161.661331 where: bonds (distance) C4'-P energy: -33.470 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -43.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -513.431264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.431264 (E_RNA) where: Base-Base interactions energy: -357.440 where: short stacking energy: -160.373 Base-Backbone interact. energy: -0.310 local terms energy: -155.680682 where: bonds (distance) C4'-P energy: -29.764 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.967 flat angles P-C4'-P energy: -15.934 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -506.469995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.469995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.469995 (E_RNA) where: Base-Base interactions energy: -344.758 where: short stacking energy: -152.305 Base-Backbone interact. energy: -0.271 local terms energy: -161.441343 where: bonds (distance) C4'-P energy: -29.781 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -33.689 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -44.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -497.386948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.386948 (E_RNA) where: Base-Base interactions energy: -339.223 where: short stacking energy: -148.245 Base-Backbone interact. energy: -1.041 local terms energy: -157.122611 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.332 tors. eta vs tors. theta energy: -43.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -380.626190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.626190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.626190 (E_RNA) where: Base-Base interactions energy: -255.963 where: short stacking energy: -131.918 Base-Backbone interact. energy: 0.965 local terms energy: -125.628187 where: bonds (distance) C4'-P energy: -28.086 bonds (distance) P-C4' energy: -24.005 flat angles C4'-P-C4' energy: -24.124 flat angles P-C4'-P energy: -19.983 tors. eta vs tors. theta energy: -29.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -436.334380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.334380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.334380 (E_RNA) where: Base-Base interactions energy: -291.591 where: short stacking energy: -143.363 Base-Backbone interact. energy: -0.003 local terms energy: -144.740673 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -18.371 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: 7, replica: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -356.233456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.233456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.233456 (E_RNA) where: Base-Base interactions energy: -233.486 where: short stacking energy: -112.441 Base-Backbone interact. energy: -0.329 local terms energy: -122.419092 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -22.630 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -29.750 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: 8, replica: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -343.117346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.117346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.117346 (E_RNA) where: Base-Base interactions energy: -223.402 where: short stacking energy: -113.202 Base-Backbone interact. energy: -0.243 local terms energy: -119.471736 where: bonds (distance) C4'-P energy: -23.732 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -23.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -243.604873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.604873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.604873 (E_RNA) where: Base-Base interactions energy: -155.636 where: short stacking energy: -75.673 Base-Backbone interact. energy: 0.102 local terms energy: -88.070995 where: bonds (distance) C4'-P energy: -22.332 bonds (distance) P-C4' energy: -19.323 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -7.866 tors. eta vs tors. theta energy: -9.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -144.506205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.506205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.506205 (E_RNA) where: Base-Base interactions energy: -58.849 where: short stacking energy: -47.220 Base-Backbone interact. energy: 0.097 local terms energy: -85.754155 where: bonds (distance) C4'-P energy: -24.757 bonds (distance) P-C4' energy: -21.111 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -15.534 tors. eta vs tors. theta energy: -0.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -524.902620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.902620 (E_RNA) where: Base-Base interactions energy: -371.664 where: short stacking energy: -151.695 Base-Backbone interact. energy: -0.837 local terms energy: -152.401555 where: bonds (distance) C4'-P energy: -30.281 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -42.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -512.476540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.476540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.476540 (E_RNA) where: Base-Base interactions energy: -354.248 where: short stacking energy: -157.666 Base-Backbone interact. energy: -0.319 local terms energy: -157.909176 where: bonds (distance) C4'-P energy: -29.535 bonds (distance) P-C4' energy: -32.483 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -41.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -482.670264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.670264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.670264 (E_RNA) where: Base-Base interactions energy: -326.282 where: short stacking energy: -137.169 Base-Backbone interact. energy: -0.622 local terms energy: -155.766404 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -32.600 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -502.400367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.400367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.400367 (E_RNA) where: Base-Base interactions energy: -345.314 where: short stacking energy: -151.516 Base-Backbone interact. energy: -1.093 local terms energy: -155.992421 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -32.706 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -394.565770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.565770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.565770 (E_RNA) where: Base-Base interactions energy: -251.177 where: short stacking energy: -120.447 Base-Backbone interact. energy: -0.026 local terms energy: -143.363289 where: bonds (distance) C4'-P energy: -31.047 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -29.013 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -36.173 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: 7 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -417.988331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.988331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.988331 (E_RNA) where: Base-Base interactions energy: -277.125 where: short stacking energy: -133.003 Base-Backbone interact. energy: 2.162 local terms energy: -143.025440 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -42.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -355.751464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.751464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.751464 (E_RNA) where: Base-Base interactions energy: -230.980 where: short stacking energy: -112.984 Base-Backbone interact. energy: 1.150 local terms energy: -125.921420 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.180 tors. eta vs tors. theta energy: -23.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -336.856196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.856196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.856196 (E_RNA) where: Base-Base interactions energy: -221.942 where: short stacking energy: -97.030 Base-Backbone interact. energy: -0.621 local terms energy: -114.292826 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -12.244 tors. eta vs tors. theta energy: -22.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -263.673230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.673230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.673230 (E_RNA) where: Base-Base interactions energy: -165.533 where: short stacking energy: -66.491 Base-Backbone interact. energy: -0.838 local terms energy: -97.302027 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -21.387 flat angles P-C4'-P energy: -16.309 tors. eta vs tors. theta energy: -3.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -174.877369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -174.877369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -174.877369 (E_RNA) where: Base-Base interactions energy: -91.765 where: short stacking energy: -50.116 Base-Backbone interact. energy: 0.971 local terms energy: -84.083325 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -20.603 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: -2.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -522.240421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.240421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.240421 (E_RNA) where: Base-Base interactions energy: -363.452 where: short stacking energy: -152.813 Base-Backbone interact. energy: -1.401 local terms energy: -157.387024 where: bonds (distance) C4'-P energy: -28.782 bonds (distance) P-C4' energy: -33.450 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -496.585265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.585265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.585265 (E_RNA) where: Base-Base interactions energy: -353.996 where: short stacking energy: -154.519 Base-Backbone interact. energy: 4.611 local terms energy: -147.200542 where: bonds (distance) C4'-P energy: -32.346 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -40.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -497.014282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.014282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.014282 (E_RNA) where: Base-Base interactions energy: -339.278 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.414 local terms energy: -157.322315 where: bonds (distance) C4'-P energy: -25.478 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -45.026 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: 266 Temperature: 1.050000 Total energy: -473.957176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.957176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.957176 (E_RNA) where: Base-Base interactions energy: -327.203 where: short stacking energy: -134.496 Base-Backbone interact. energy: -1.209 local terms energy: -145.545375 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -36.202 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: 7 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -440.019734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.019734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.019734 (E_RNA) where: Base-Base interactions energy: -302.795 where: short stacking energy: -127.439 Base-Backbone interact. energy: -1.413 local terms energy: -135.811795 where: bonds (distance) C4'-P energy: -27.162 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -25.834 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -35.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -395.167822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.167822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.167822 (E_RNA) where: Base-Base interactions energy: -254.777 where: short stacking energy: -124.211 Base-Backbone interact. energy: -0.599 local terms energy: -139.791240 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -32.371 flat angles C4'-P-C4' energy: -26.639 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -37.725 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: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -338.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.535979 (E_RNA) where: Base-Base interactions energy: -216.435 where: short stacking energy: -90.678 Base-Backbone interact. energy: -0.804 local terms energy: -121.297525 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -18.056 tors. eta vs tors. theta energy: -19.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -351.279574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.279574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.279574 (E_RNA) where: Base-Base interactions energy: -232.988 where: short stacking energy: -113.520 Base-Backbone interact. energy: -1.158 local terms energy: -117.133808 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -14.582 flat angles C4'-P-C4' energy: -28.150 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -29.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -298.071088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.071088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.071088 (E_RNA) where: Base-Base interactions energy: -188.425 where: short stacking energy: -73.345 Base-Backbone interact. energy: 0.705 local terms energy: -110.351558 where: bonds (distance) C4'-P energy: -28.037 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -14.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -169.106295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.106295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.106295 (E_RNA) where: Base-Base interactions energy: -91.384 where: short stacking energy: -47.670 Base-Backbone interact. energy: -0.544 local terms energy: -77.178983 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -7.490 tors. eta vs tors. theta energy: 3.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -526.287785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.287785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.287785 (E_RNA) where: Base-Base interactions energy: -368.579 where: short stacking energy: -162.136 Base-Backbone interact. energy: -0.731 local terms energy: -156.977534 where: bonds (distance) C4'-P energy: -31.556 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -44.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -500.205233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.205233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.205233 (E_RNA) where: Base-Base interactions energy: -340.282 where: short stacking energy: -149.284 Base-Backbone interact. energy: 0.179 local terms energy: -160.102705 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -29.380 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: -44.079 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: 3, replica: 4 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -495.369902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.369902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.369902 (E_RNA) where: Base-Base interactions energy: -348.862 where: short stacking energy: -163.187 Base-Backbone interact. energy: -1.505 local terms energy: -145.002444 where: bonds (distance) C4'-P energy: -28.170 bonds (distance) P-C4' energy: -23.929 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -479.031467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.031467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.031467 (E_RNA) where: Base-Base interactions energy: -337.137 where: short stacking energy: -142.896 Base-Backbone interact. energy: 0.447 local terms energy: -142.341553 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -39.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -452.766348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.766348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.766348 (E_RNA) where: Base-Base interactions energy: -307.549 where: short stacking energy: -146.392 Base-Backbone interact. energy: 1.251 local terms energy: -146.468168 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -26.545 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -393.537029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.537029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.537029 (E_RNA) where: Base-Base interactions energy: -261.488 where: short stacking energy: -119.048 Base-Backbone interact. energy: -0.962 local terms energy: -131.086611 where: bonds (distance) C4'-P energy: -25.878 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -24.126 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: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -373.494185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.494185 (E_RNA) where: Base-Base interactions energy: -252.553 where: short stacking energy: -121.447 Base-Backbone interact. energy: -1.002 local terms energy: -119.939329 where: bonds (distance) C4'-P energy: -20.657 bonds (distance) P-C4' energy: -28.090 flat angles C4'-P-C4' energy: -24.298 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -28.289 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: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -356.607622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.607622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.607622 (E_RNA) where: Base-Base interactions energy: -221.476 where: short stacking energy: -109.050 Base-Backbone interact. energy: -0.165 local terms energy: -134.966230 where: bonds (distance) C4'-P energy: -30.869 bonds (distance) P-C4' energy: -32.795 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -31.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -262.361390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.361390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.361390 (E_RNA) where: Base-Base interactions energy: -168.897 where: short stacking energy: -78.910 Base-Backbone interact. energy: -0.768 local terms energy: -92.695448 where: bonds (distance) C4'-P energy: -26.506 bonds (distance) P-C4' energy: -24.772 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -7.870 tors. eta vs tors. theta energy: -13.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -180.486189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.486189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.486189 (E_RNA) where: Base-Base interactions energy: -96.083 where: short stacking energy: -56.467 Base-Backbone interact. energy: -0.207 local terms energy: -84.195218 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -22.686 flat angles P-C4'-P energy: -9.957 tors. eta vs tors. theta energy: -2.998 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -542.723578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.723578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.723578 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -160.825 Base-Backbone interact. energy: -0.776 local terms energy: -159.491575 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -26.319 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -44.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -494.348957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.348957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.348957 (E_RNA) where: Base-Base interactions energy: -343.426 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.420 local terms energy: -150.502393 where: bonds (distance) C4'-P energy: -23.769 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -39.321 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: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -482.947119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.947119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.947119 (E_RNA) where: Base-Base interactions energy: -337.675 where: short stacking energy: -132.994 Base-Backbone interact. energy: -0.626 local terms energy: -144.646171 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -17.997 tors. eta vs tors. theta energy: -33.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -493.787146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.787146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.787146 (E_RNA) where: Base-Base interactions energy: -344.958 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.928 local terms energy: -147.900894 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -41.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -480.230382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.230382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.230382 (E_RNA) where: Base-Base interactions energy: -328.099 where: short stacking energy: -153.951 Base-Backbone interact. energy: -0.527 local terms energy: -151.604349 where: bonds (distance) C4'-P energy: -26.487 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -18.872 tors. eta vs tors. theta energy: -45.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -374.262931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.262931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.262931 (E_RNA) where: Base-Base interactions energy: -247.900 where: short stacking energy: -117.570 Base-Backbone interact. energy: 0.582 local terms energy: -126.944711 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -19.980 tors. eta vs tors. theta energy: -23.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -347.870353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.870353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.870353 (E_RNA) where: Base-Base interactions energy: -235.975 where: short stacking energy: -111.953 Base-Backbone interact. energy: 0.020 local terms energy: -111.915306 where: bonds (distance) C4'-P energy: -21.993 bonds (distance) P-C4' energy: -21.258 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -21.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -359.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.576630 (E_RNA) where: Base-Base interactions energy: -232.357 where: short stacking energy: -110.458 Base-Backbone interact. energy: -0.695 local terms energy: -126.524173 where: bonds (distance) C4'-P energy: -25.663 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -27.936 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -23.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -241.389211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.389211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.389211 (E_RNA) where: Base-Base interactions energy: -146.560 where: short stacking energy: -77.900 Base-Backbone interact. energy: -0.454 local terms energy: -94.374313 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -22.538 flat angles P-C4'-P energy: -14.790 tors. eta vs tors. theta energy: -10.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -148.319797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.319797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.319797 (E_RNA) where: Base-Base interactions energy: -59.116 where: short stacking energy: -38.882 Base-Backbone interact. energy: -1.201 local terms energy: -88.002812 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -13.858 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -2.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -531.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.048050 (E_RNA) where: Base-Base interactions energy: -368.359 where: short stacking energy: -151.618 Base-Backbone interact. energy: -0.245 local terms energy: -162.444135 where: bonds (distance) C4'-P energy: -28.457 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -38.702 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: 269 Temperature: 0.950000 Total energy: -496.508413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508413 (E_RNA) where: Base-Base interactions energy: -337.937 where: short stacking energy: -141.878 Base-Backbone interact. energy: -0.524 local terms energy: -158.047460 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -31.687 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -40.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -494.248724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.248724 (E_RNA) where: Base-Base interactions energy: -348.598 where: short stacking energy: -144.122 Base-Backbone interact. energy: -1.005 local terms energy: -144.645975 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -27.620 flat angles C4'-P-C4' energy: -30.238 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -494.654279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.654279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.654279 (E_RNA) where: Base-Base interactions energy: -342.820 where: short stacking energy: -155.533 Base-Backbone interact. energy: -0.331 local terms energy: -151.502515 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -16.889 tors. eta vs tors. theta energy: -44.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -476.929883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.929883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.929883 (E_RNA) where: Base-Base interactions energy: -328.961 where: short stacking energy: -158.857 Base-Backbone interact. energy: -1.733 local terms energy: -146.236655 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -38.965 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: 8 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -389.004674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.004674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.004674 (E_RNA) where: Base-Base interactions energy: -263.405 where: short stacking energy: -120.177 Base-Backbone interact. energy: 2.473 local terms energy: -128.072244 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -28.154 flat angles P-C4'-P energy: -8.717 tors. eta vs tors. theta energy: -34.541 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: 10 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -356.160986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.160986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.160986 (E_RNA) where: Base-Base interactions energy: -233.330 where: short stacking energy: -120.341 Base-Backbone interact. energy: 0.851 local terms energy: -123.681737 where: bonds (distance) C4'-P energy: -17.335 bonds (distance) P-C4' energy: -30.363 flat angles C4'-P-C4' energy: -29.927 flat angles P-C4'-P energy: -15.719 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: 5 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -335.789432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.789432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.789432 (E_RNA) where: Base-Base interactions energy: -215.793 where: short stacking energy: -102.598 Base-Backbone interact. energy: -0.427 local terms energy: -119.569662 where: bonds (distance) C4'-P energy: -31.887 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -16.188 tors. eta vs tors. theta energy: -16.430 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: 1 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -237.440365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.440365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440365 (E_RNA) where: Base-Base interactions energy: -142.763 where: short stacking energy: -86.500 Base-Backbone interact. energy: -0.214 local terms energy: -94.463203 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -25.565 flat angles C4'-P-C4' energy: -27.510 flat angles P-C4'-P energy: -13.966 tors. eta vs tors. theta energy: -6.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -150.444812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.444812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.444812 (E_RNA) where: Base-Base interactions energy: -69.110 where: short stacking energy: -49.089 Base-Backbone interact. energy: 1.573 local terms energy: -82.907486 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -27.126 flat angles C4'-P-C4' energy: -17.556 flat angles P-C4'-P energy: -11.764 tors. eta vs tors. theta energy: 0.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -528.919525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.919525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.919525 (E_RNA) where: Base-Base interactions energy: -376.636 where: short stacking energy: -159.707 Base-Backbone interact. energy: -0.481 local terms energy: -151.802547 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -29.344 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -40.455 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -508.563497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.563497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.563497 (E_RNA) where: Base-Base interactions energy: -363.405 where: short stacking energy: -153.795 Base-Backbone interact. energy: -0.852 local terms energy: -144.305807 where: bonds (distance) C4'-P energy: -25.010 bonds (distance) P-C4' energy: -25.248 flat angles C4'-P-C4' energy: -32.421 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -485.363475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.363475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.363475 (E_RNA) where: Base-Base interactions energy: -336.752 where: short stacking energy: -140.360 Base-Backbone interact. energy: -0.245 local terms energy: -148.367029 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -21.139 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: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -494.019111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.019111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.019111 (E_RNA) where: Base-Base interactions energy: -352.398 where: short stacking energy: -166.446 Base-Backbone interact. energy: -0.421 local terms energy: -141.199865 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -27.242 flat angles C4'-P-C4' energy: -26.398 flat angles P-C4'-P energy: -19.930 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: 4 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -475.037304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.037304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.037304 (E_RNA) where: Base-Base interactions energy: -328.359 where: short stacking energy: -151.878 Base-Backbone interact. energy: -0.241 local terms energy: -146.437528 where: bonds (distance) C4'-P energy: -27.890 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -26.076 flat angles P-C4'-P energy: -20.258 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: 6, replica: 8 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -405.002104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.002104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.002104 (E_RNA) where: Base-Base interactions energy: -269.159 where: short stacking energy: -126.664 Base-Backbone interact. energy: -0.346 local terms energy: -135.496580 where: bonds (distance) C4'-P energy: -31.870 bonds (distance) P-C4' energy: -33.485 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -351.498565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.498565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.498565 (E_RNA) where: Base-Base interactions energy: -227.429 where: short stacking energy: -103.541 Base-Backbone interact. energy: -0.753 local terms energy: -123.316928 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -32.936 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -10.645 tors. eta vs tors. theta energy: -22.143 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -343.488164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.488164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.488164 (E_RNA) where: Base-Base interactions energy: -214.484 where: short stacking energy: -111.876 Base-Backbone interact. energy: -0.241 local terms energy: -128.763298 where: bonds (distance) C4'-P energy: -25.067 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -18.147 tors. eta vs tors. theta energy: -27.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -199.534280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.534280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.534280 (E_RNA) where: Base-Base interactions energy: -110.887 where: short stacking energy: -66.975 Base-Backbone interact. energy: -0.145 local terms energy: -88.502464 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -16.636 flat angles C4'-P-C4' energy: -23.567 flat angles P-C4'-P energy: -13.570 tors. eta vs tors. theta energy: -8.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -222.077287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.077287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.077287 (E_RNA) where: Base-Base interactions energy: -119.948 where: short stacking energy: -63.647 Base-Backbone interact. energy: -0.217 local terms energy: -101.912273 where: bonds (distance) C4'-P energy: -26.954 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: -11.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -526.936609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.936609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.936609 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -154.585 Base-Backbone interact. energy: -0.518 local terms energy: -156.379686 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -37.278 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -40.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -512.127017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.127017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.127017 (E_RNA) where: Base-Base interactions energy: -358.044 where: short stacking energy: -146.954 Base-Backbone interact. energy: -0.094 local terms energy: -153.989555 where: bonds (distance) C4'-P energy: -29.486 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -26.914 flat angles P-C4'-P energy: -22.841 tors. eta vs tors. theta energy: -45.397 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: 3, replica: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -490.193485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.193485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.193485 (E_RNA) where: Base-Base interactions energy: -349.531 where: short stacking energy: -150.212 Base-Backbone interact. energy: -0.355 local terms energy: -140.306926 where: bonds (distance) C4'-P energy: -28.087 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -19.487 tors. eta vs tors. theta energy: -33.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -447.210338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.210338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.210338 (E_RNA) where: Base-Base interactions energy: -304.355 where: short stacking energy: -129.825 Base-Backbone interact. energy: -0.412 local terms energy: -142.443434 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -23.152 tors. eta vs tors. theta energy: -33.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -480.698863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.698863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.698863 (E_RNA) where: Base-Base interactions energy: -335.093 where: short stacking energy: -147.582 Base-Backbone interact. energy: -0.486 local terms energy: -145.120283 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -22.786 flat angles C4'-P-C4' energy: -33.654 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -39.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -385.603698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.603698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.603698 (E_RNA) where: Base-Base interactions energy: -257.175 where: short stacking energy: -117.463 Base-Backbone interact. energy: -0.621 local terms energy: -127.807538 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -24.049 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -29.120 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: 10 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -391.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062885 (E_RNA) where: Base-Base interactions energy: -255.211 where: short stacking energy: -121.817 Base-Backbone interact. energy: -0.232 local terms energy: -135.619412 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -23.301 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -306.383579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.383579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.383579 (E_RNA) where: Base-Base interactions energy: -192.218 where: short stacking energy: -101.101 Base-Backbone interact. energy: 0.122 local terms energy: -114.287512 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -22.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -215.962344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.962344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.962344 (E_RNA) where: Base-Base interactions energy: -118.576 where: short stacking energy: -77.792 Base-Backbone interact. energy: 0.209 local terms energy: -97.595773 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -18.363 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -14.876 tors. eta vs tors. theta energy: -11.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -164.046096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.046096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.046096 (E_RNA) where: Base-Base interactions energy: -66.889 where: short stacking energy: -63.551 Base-Backbone interact. energy: 1.737 local terms energy: -98.893266 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -9.938 tors. eta vs tors. theta energy: -5.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -546.879609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.879609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.879609 (E_RNA) where: Base-Base interactions energy: -380.965 where: short stacking energy: -167.335 Base-Backbone interact. energy: -0.459 local terms energy: -165.455924 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -31.271 flat angles P-C4'-P energy: -24.837 tors. eta vs tors. theta energy: -44.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -519.516128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.516128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.516128 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -156.043 Base-Backbone interact. energy: -1.228 local terms energy: -157.017143 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -30.402 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -24.392 tors. eta vs tors. theta energy: -48.378 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: 4 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -443.874605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.874605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.874605 (E_RNA) where: Base-Base interactions energy: -295.738 where: short stacking energy: -132.767 Base-Backbone interact. energy: 0.429 local terms energy: -148.566014 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -35.004 flat angles C4'-P-C4' energy: -34.161 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -34.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -488.916407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916407 (E_RNA) where: Base-Base interactions energy: -337.886 where: short stacking energy: -133.274 Base-Backbone interact. energy: -0.322 local terms energy: -150.708317 where: bonds (distance) C4'-P energy: -31.398 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -35.873 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -472.250978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.250978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.250978 (E_RNA) where: Base-Base interactions energy: -322.509 where: short stacking energy: -139.695 Base-Backbone interact. energy: -1.313 local terms energy: -148.429471 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -33.438 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -36.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -384.985587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.985587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.985587 (E_RNA) where: Base-Base interactions energy: -255.289 where: short stacking energy: -124.114 Base-Backbone interact. energy: -0.199 local terms energy: -129.497893 where: bonds (distance) C4'-P energy: -25.890 bonds (distance) P-C4' energy: -23.935 flat angles C4'-P-C4' energy: -27.056 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -33.155 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: 7, replica: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -321.530911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.530911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.530911 (E_RNA) where: Base-Base interactions energy: -208.868 where: short stacking energy: -89.281 Base-Backbone interact. energy: 0.027 local terms energy: -112.689566 where: bonds (distance) C4'-P energy: -24.713 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -21.456 flat angles P-C4'-P energy: -17.617 tors. eta vs tors. theta energy: -20.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -365.462878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.462878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.462878 (E_RNA) where: Base-Base interactions energy: -246.349 where: short stacking energy: -113.498 Base-Backbone interact. energy: -0.243 local terms energy: -118.871466 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -31.587 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -24.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -222.315327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.315327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.315327 (E_RNA) where: Base-Base interactions energy: -123.244 where: short stacking energy: -78.980 Base-Backbone interact. energy: 0.250 local terms energy: -99.322224 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -31.757 flat angles C4'-P-C4' energy: -22.550 flat angles P-C4'-P energy: -14.177 tors. eta vs tors. theta energy: -10.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -154.866885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.866885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.866885 (E_RNA) where: Base-Base interactions energy: -59.777 where: short stacking energy: -51.029 Base-Backbone interact. energy: -0.519 local terms energy: -94.571490 where: bonds (distance) C4'-P energy: -19.840 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -27.250 flat angles P-C4'-P energy: -13.626 tors. eta vs tors. theta energy: -7.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -542.364269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.364269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.364269 (E_RNA) where: Base-Base interactions energy: -384.298 where: short stacking energy: -163.162 Base-Backbone interact. energy: -0.346 local terms energy: -157.720114 where: bonds (distance) C4'-P energy: -26.961 bonds (distance) P-C4' energy: -29.069 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -520.453985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.453985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.453985 (E_RNA) where: Base-Base interactions energy: -366.490 where: short stacking energy: -154.262 Base-Backbone interact. energy: -0.496 local terms energy: -153.468254 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.019 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: 3, replica: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -468.045730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.045730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.045730 (E_RNA) where: Base-Base interactions energy: -323.943 where: short stacking energy: -154.134 Base-Backbone interact. energy: -0.249 local terms energy: -143.853716 where: bonds (distance) C4'-P energy: -27.789 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -34.718 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -39.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -455.264156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.264156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.264156 (E_RNA) where: Base-Base interactions energy: -310.193 where: short stacking energy: -146.287 Base-Backbone interact. energy: -0.230 local terms energy: -144.841283 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -30.128 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -19.440 tors. eta vs tors. theta energy: -34.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -477.867667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.867667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.867667 (E_RNA) where: Base-Base interactions energy: -341.415 where: short stacking energy: -144.734 Base-Backbone interact. energy: -0.871 local terms energy: -135.581185 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -35.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -385.485430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.485430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.485430 (E_RNA) where: Base-Base interactions energy: -258.451 where: short stacking energy: -132.353 Base-Backbone interact. energy: -0.394 local terms energy: -126.640285 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -29.302 flat angles P-C4'-P energy: -17.051 tors. eta vs tors. theta energy: -30.688 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: 5 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -337.373334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.373334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.373334 (E_RNA) where: Base-Base interactions energy: -207.167 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.158 local terms energy: -130.048008 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -28.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -347.923802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.923802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.923802 (E_RNA) where: Base-Base interactions energy: -229.521 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.325 local terms energy: -118.077444 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -20.814 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -10.164 tors. eta vs tors. theta energy: -29.278 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: 9, replica: 9 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -239.092961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.092961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.092961 (E_RNA) where: Base-Base interactions energy: -143.970 where: short stacking energy: -70.129 Base-Backbone interact. energy: -0.176 local terms energy: -94.947138 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -19.682 flat angles P-C4'-P energy: -10.076 tors. eta vs tors. theta energy: -12.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -166.332094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -166.332094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -166.332094 (E_RNA) where: Base-Base interactions energy: -70.784 where: short stacking energy: -64.853 Base-Backbone interact. energy: -0.380 local terms energy: -95.167907 where: bonds (distance) C4'-P energy: -21.884 bonds (distance) P-C4' energy: -21.931 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -9.417 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -518.086542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.086542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.086542 (E_RNA) where: Base-Base interactions energy: -356.000 where: short stacking energy: -155.420 Base-Backbone interact. energy: -0.191 local terms energy: -161.895751 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -20.908 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -521.338589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.338589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.338589 (E_RNA) where: Base-Base interactions energy: -372.781 where: short stacking energy: -154.797 Base-Backbone interact. energy: -0.224 local terms energy: -148.333495 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -20.973 tors. eta vs tors. theta energy: -43.150 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: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -469.804645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.804645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.804645 (E_RNA) where: Base-Base interactions energy: -308.292 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.474 local terms energy: -161.038978 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -32.443 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -43.733 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: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -445.672756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.672756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.672756 (E_RNA) where: Base-Base interactions energy: -296.369 where: short stacking energy: -142.554 Base-Backbone interact. energy: -0.565 local terms energy: -148.738794 where: bonds (distance) C4'-P energy: -22.709 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -34.484 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -40.012 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: 3 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -478.988722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.988722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.988722 (E_RNA) where: Base-Base interactions energy: -346.723 where: short stacking energy: -143.868 Base-Backbone interact. energy: -0.921 local terms energy: -131.344385 where: bonds (distance) C4'-P energy: -19.407 bonds (distance) P-C4' energy: -29.954 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -18.564 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -404.924982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.924982 (E_RNA) where: Base-Base interactions energy: -266.638 where: short stacking energy: -141.375 Base-Backbone interact. energy: -0.177 local terms energy: -138.109639 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -21.619 flat angles C4'-P-C4' energy: -33.010 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -36.708 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: 10 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -371.102584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.102584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.102584 (E_RNA) where: Base-Base interactions energy: -248.170 where: short stacking energy: -100.930 Base-Backbone interact. energy: 1.254 local terms energy: -124.187186 where: bonds (distance) C4'-P energy: -23.536 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -24.293 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: 5 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -327.482418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.482418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.482418 (E_RNA) where: Base-Base interactions energy: -216.287 where: short stacking energy: -104.027 Base-Backbone interact. energy: -0.223 local terms energy: -110.973102 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -21.870 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -21.172 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: 9, replica: 9 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -224.341510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.341510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.341510 (E_RNA) where: Base-Base interactions energy: -122.783 where: short stacking energy: -65.119 Base-Backbone interact. energy: -1.995 local terms energy: -99.563389 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -11.833 tors. eta vs tors. theta energy: -7.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -137.037465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -137.037465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -137.037465 (E_RNA) where: Base-Base interactions energy: -51.787 where: short stacking energy: -31.518 Base-Backbone interact. energy: 4.940 local terms energy: -90.190896 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: 8.506 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: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -517.322221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.322221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.322221 (E_RNA) where: Base-Base interactions energy: -354.557 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.192 local terms energy: -162.573476 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -47.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -518.854841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.854841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.854841 (E_RNA) where: Base-Base interactions energy: -358.733 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.834 local terms energy: -159.287037 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -32.072 flat angles C4'-P-C4' energy: -35.483 flat angles P-C4'-P energy: -24.114 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: 3, replica: 7 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -488.011614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.011614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.011614 (E_RNA) where: Base-Base interactions energy: -320.066 where: short stacking energy: -158.460 Base-Backbone interact. energy: 0.257 local terms energy: -168.201979 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -491.546093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.546093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.546093 (E_RNA) where: Base-Base interactions energy: -349.334 where: short stacking energy: -142.059 Base-Backbone interact. energy: -0.705 local terms energy: -141.507254 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -25.505 flat angles C4'-P-C4' energy: -32.845 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -40.782 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: 4 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -463.078790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.078790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.078790 (E_RNA) where: Base-Base interactions energy: -317.863 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.362 local terms energy: -144.853682 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -27.555 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.586 tors. eta vs tors. theta energy: -39.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -386.269540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.269540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.269540 (E_RNA) where: Base-Base interactions energy: -261.622 where: short stacking energy: -122.413 Base-Backbone interact. energy: -0.200 local terms energy: -124.447793 where: bonds (distance) C4'-P energy: -21.708 bonds (distance) P-C4' energy: -27.232 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -12.221 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -339.609451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.609451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.609451 (E_RNA) where: Base-Base interactions energy: -246.859 where: short stacking energy: -105.099 Base-Backbone interact. energy: -0.825 local terms energy: -91.926263 where: bonds (distance) C4'-P energy: -12.439 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -20.449 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -20.794 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: 5 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -344.525959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.525959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.525959 (E_RNA) where: Base-Base interactions energy: -222.842 where: short stacking energy: -115.436 Base-Backbone interact. energy: 0.906 local terms energy: -122.590082 where: bonds (distance) C4'-P energy: -17.158 bonds (distance) P-C4' energy: -32.496 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -24.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -216.719092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.719092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.719092 (E_RNA) where: Base-Base interactions energy: -129.287 where: short stacking energy: -72.263 Base-Backbone interact. energy: -0.203 local terms energy: -87.229168 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -7.370 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: 1 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -144.066341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.066341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.066341 (E_RNA) where: Base-Base interactions energy: -45.595 where: short stacking energy: -41.858 Base-Backbone interact. energy: -0.940 local terms energy: -97.531455 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -31.127 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -13.912 tors. eta vs tors. theta energy: -0.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -537.629339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.629339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.629339 (E_RNA) where: Base-Base interactions energy: -370.287 where: short stacking energy: -163.807 Base-Backbone interact. energy: -0.477 local terms energy: -166.865343 where: bonds (distance) C4'-P energy: -30.189 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -30.289 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -507.353899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.353899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.353899 (E_RNA) where: Base-Base interactions energy: -354.859 where: short stacking energy: -157.375 Base-Backbone interact. energy: -0.192 local terms energy: -152.302801 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -41.011 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: 3 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -494.619334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.619334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.619334 (E_RNA) where: Base-Base interactions energy: -345.173 where: short stacking energy: -143.904 Base-Backbone interact. energy: -0.938 local terms energy: -148.508458 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -34.769 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -38.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -473.236518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.236518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.236518 (E_RNA) where: Base-Base interactions energy: -320.626 where: short stacking energy: -166.719 Base-Backbone interact. energy: -0.027 local terms energy: -152.583407 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.115 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -46.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -450.229922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.229922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.229922 (E_RNA) where: Base-Base interactions energy: -317.305 where: short stacking energy: -143.006 Base-Backbone interact. energy: -0.517 local terms energy: -132.407874 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.201 tors. eta vs tors. theta energy: -32.619 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -383.247752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.247752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.247752 (E_RNA) where: Base-Base interactions energy: -255.429 where: short stacking energy: -117.250 Base-Backbone interact. energy: -0.487 local terms energy: -127.331419 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -32.562 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -26.568 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: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -351.632717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.632717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.632717 (E_RNA) where: Base-Base interactions energy: -232.544 where: short stacking energy: -109.491 Base-Backbone interact. energy: -0.345 local terms energy: -118.743685 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -30.188 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -17.941 tors. eta vs tors. theta energy: -18.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -338.913206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.913206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.913206 (E_RNA) where: Base-Base interactions energy: -226.287 where: short stacking energy: -124.891 Base-Backbone interact. energy: 0.944 local terms energy: -113.569907 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -18.714 tors. eta vs tors. theta energy: -24.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -209.221634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.221634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.221634 (E_RNA) where: Base-Base interactions energy: -111.808 where: short stacking energy: -55.188 Base-Backbone interact. energy: -0.715 local terms energy: -96.698933 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -25.970 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -1.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -150.656465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.656465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.656465 (E_RNA) where: Base-Base interactions energy: -60.062 where: short stacking energy: -56.195 Base-Backbone interact. energy: 0.282 local terms energy: -90.876253 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -25.908 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -12.660 tors. eta vs tors. theta energy: -6.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -530.765844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.765844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.765844 (E_RNA) where: Base-Base interactions energy: -371.611 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.753 local terms energy: -158.401462 where: bonds (distance) C4'-P energy: -28.528 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -18.085 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: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -495.172197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.172197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.172197 (E_RNA) where: Base-Base interactions energy: -345.347 where: short stacking energy: -149.219 Base-Backbone interact. energy: -0.640 local terms energy: -149.184940 where: bonds (distance) C4'-P energy: -22.283 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -32.478 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -39.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -502.602159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.602159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.602159 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -144.281 Base-Backbone interact. energy: -1.439 local terms energy: -159.995530 where: bonds (distance) C4'-P energy: -30.806 bonds (distance) P-C4' energy: -32.126 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -464.615588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.615588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.615588 (E_RNA) where: Base-Base interactions energy: -311.060 where: short stacking energy: -151.414 Base-Backbone interact. energy: 0.154 local terms energy: -153.709478 where: bonds (distance) C4'-P energy: -24.027 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -35.218 flat angles P-C4'-P energy: -16.280 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: 5, replica: 4 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -435.329789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.329789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.329789 (E_RNA) where: Base-Base interactions energy: -296.748 where: short stacking energy: -130.449 Base-Backbone interact. energy: -0.007 local terms energy: -138.574209 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -24.783 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -39.799 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -385.134139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.134139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.134139 (E_RNA) where: Base-Base interactions energy: -255.472 where: short stacking energy: -114.969 Base-Backbone interact. energy: -0.447 local terms energy: -129.214724 where: bonds (distance) C4'-P energy: -20.718 bonds (distance) P-C4' energy: -21.025 flat angles C4'-P-C4' energy: -28.760 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -34.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -397.302286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.302286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.302286 (E_RNA) where: Base-Base interactions energy: -275.539 where: short stacking energy: -124.006 Base-Backbone interact. energy: 0.359 local terms energy: -122.121662 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -32.503 flat angles C4'-P-C4' energy: -22.445 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -31.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -325.046324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.046324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.046324 (E_RNA) where: Base-Base interactions energy: -218.488 where: short stacking energy: -102.160 Base-Backbone interact. energy: 1.075 local terms energy: -107.633400 where: bonds (distance) C4'-P energy: -16.564 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -17.908 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: 9 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -205.716195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.716195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.716195 (E_RNA) where: Base-Base interactions energy: -106.965 where: short stacking energy: -62.319 Base-Backbone interact. energy: 0.662 local terms energy: -99.412962 where: bonds (distance) C4'-P energy: -32.752 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -1.481 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: 1 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -143.016816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.016816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.016816 (E_RNA) where: Base-Base interactions energy: -59.450 where: short stacking energy: -47.994 Base-Backbone interact. energy: -0.078 local terms energy: -83.489428 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -15.581 flat angles P-C4'-P energy: -16.976 tors. eta vs tors. theta energy: 3.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -530.283818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.283818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.283818 (E_RNA) where: Base-Base interactions energy: -374.203 where: short stacking energy: -167.073 Base-Backbone interact. energy: -0.322 local terms energy: -155.758472 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -34.927 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -21.049 tors. eta vs tors. theta energy: -42.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -489.767239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.767239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.767239 (E_RNA) where: Base-Base interactions energy: -347.157 where: short stacking energy: -134.199 Base-Backbone interact. energy: 0.642 local terms energy: -143.252302 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -34.279 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -19.307 tors. eta vs tors. theta energy: -31.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -491.881683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.881683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881683 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -156.542 Base-Backbone interact. energy: -1.025 local terms energy: -134.355116 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -24.866 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -41.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -467.444099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.444099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.444099 (E_RNA) where: Base-Base interactions energy: -307.321 where: short stacking energy: -165.833 Base-Backbone interact. energy: 0.120 local terms energy: -160.243045 where: bonds (distance) C4'-P energy: -24.688 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -19.687 tors. eta vs tors. theta energy: -51.555 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: 4 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -444.377151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.377151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.377151 (E_RNA) where: Base-Base interactions energy: -310.430 where: short stacking energy: -122.084 Base-Backbone interact. energy: -1.154 local terms energy: -132.793140 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -30.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -387.387201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.387201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.387201 (E_RNA) where: Base-Base interactions energy: -254.006 where: short stacking energy: -121.000 Base-Backbone interact. energy: -0.047 local terms energy: -133.334126 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -30.821 flat angles C4'-P-C4' energy: -28.214 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -33.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -354.742818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.742818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.742818 (E_RNA) where: Base-Base interactions energy: -239.543 where: short stacking energy: -100.848 Base-Backbone interact. energy: -0.233 local terms energy: -114.965879 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -20.708 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -22.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -369.700230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.700230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.700230 (E_RNA) where: Base-Base interactions energy: -249.381 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.800 local terms energy: -119.519323 where: bonds (distance) C4'-P energy: -26.636 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -25.857 flat angles P-C4'-P energy: -14.324 tors. eta vs tors. theta energy: -27.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -160.554830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.554830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.554830 (E_RNA) where: Base-Base interactions energy: -65.484 where: short stacking energy: -62.697 Base-Backbone interact. energy: 1.482 local terms energy: -96.552459 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -23.400 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -3.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -151.857524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.857524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.857524 (E_RNA) where: Base-Base interactions energy: -73.405 where: short stacking energy: -42.057 Base-Backbone interact. energy: -0.501 local terms energy: -77.951603 where: bonds (distance) C4'-P energy: -29.922 bonds (distance) P-C4' energy: -23.567 flat angles C4'-P-C4' energy: -16.498 flat angles P-C4'-P energy: -15.100 tors. eta vs tors. theta energy: 7.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -531.651614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.651614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.651614 (E_RNA) where: Base-Base interactions energy: -370.411 where: short stacking energy: -155.651 Base-Backbone interact. energy: 1.594 local terms energy: -162.834805 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -33.988 flat angles C4'-P-C4' energy: -32.694 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -38.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -493.105284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.105284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.105284 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -156.242 Base-Backbone interact. energy: -0.257 local terms energy: -142.429814 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -43.643 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: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -502.607894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.607894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.607894 (E_RNA) where: Base-Base interactions energy: -349.230 where: short stacking energy: -150.676 Base-Backbone interact. energy: -0.207 local terms energy: -153.170742 where: bonds (distance) C4'-P energy: -26.499 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -463.584448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.584448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.584448 (E_RNA) where: Base-Base interactions energy: -320.964 where: short stacking energy: -153.738 Base-Backbone interact. energy: -0.104 local terms energy: -142.516342 where: bonds (distance) C4'-P energy: -27.519 bonds (distance) P-C4' energy: -22.135 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -16.922 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -425.442393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.442393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.442393 (E_RNA) where: Base-Base interactions energy: -286.981 where: short stacking energy: -128.022 Base-Backbone interact. energy: -0.926 local terms energy: -137.535482 where: bonds (distance) C4'-P energy: -33.567 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -12.366 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -354.470848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.470848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.470848 (E_RNA) where: Base-Base interactions energy: -234.969 where: short stacking energy: -118.745 Base-Backbone interact. energy: -0.786 local terms energy: -118.715141 where: bonds (distance) C4'-P energy: -31.933 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -22.323 flat angles P-C4'-P energy: -15.304 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -382.877811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.877811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.877811 (E_RNA) where: Base-Base interactions energy: -253.043 where: short stacking energy: -116.921 Base-Backbone interact. energy: -0.850 local terms energy: -128.985249 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -16.765 tors. eta vs tors. theta energy: -30.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -359.525053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.525053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.525053 (E_RNA) where: Base-Base interactions energy: -239.528 where: short stacking energy: -113.311 Base-Backbone interact. energy: -0.096 local terms energy: -119.900873 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -23.949 flat angles C4'-P-C4' energy: -22.572 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -24.316 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: 9 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -172.972560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -172.972560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -172.972560 (E_RNA) where: Base-Base interactions energy: -77.767 where: short stacking energy: -49.931 Base-Backbone interact. energy: -0.437 local terms energy: -94.768328 where: bonds (distance) C4'-P energy: -33.334 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -21.987 flat angles P-C4'-P energy: -9.512 tors. eta vs tors. theta energy: -4.638 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: 10, replica: 1 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -208.946394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.946394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.946394 (E_RNA) where: Base-Base interactions energy: -112.371 where: short stacking energy: -51.918 Base-Backbone interact. energy: -1.311 local terms energy: -95.265261 where: bonds (distance) C4'-P energy: -26.367 bonds (distance) P-C4' energy: -30.513 flat angles C4'-P-C4' energy: -25.721 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -536.491684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.491684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.491684 (E_RNA) where: Base-Base interactions energy: -371.571 where: short stacking energy: -157.531 Base-Backbone interact. energy: -0.272 local terms energy: -164.648432 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -30.043 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -26.204 tors. eta vs tors. theta energy: -43.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -503.115978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.115978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.115978 (E_RNA) where: Base-Base interactions energy: -335.689 where: short stacking energy: -156.230 Base-Backbone interact. energy: -0.944 local terms energy: -166.482338 where: bonds (distance) C4'-P energy: -32.520 bonds (distance) P-C4' energy: -35.940 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -41.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -502.137305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.137305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137305 (E_RNA) where: Base-Base interactions energy: -347.805 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.435 local terms energy: -153.897342 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -42.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -454.818917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.818917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.818917 (E_RNA) where: Base-Base interactions energy: -302.517 where: short stacking energy: -151.467 Base-Backbone interact. energy: -0.010 local terms energy: -152.291418 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -40.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -422.987040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.987040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.987040 (E_RNA) where: Base-Base interactions energy: -280.665 where: short stacking energy: -139.092 Base-Backbone interact. energy: -1.084 local terms energy: -141.237758 where: bonds (distance) C4'-P energy: -27.986 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -35.195 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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -354.282559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.282559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.282559 (E_RNA) where: Base-Base interactions energy: -231.713 where: short stacking energy: -106.553 Base-Backbone interact. energy: 1.907 local terms energy: -124.476246 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -28.924 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -25.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -376.153569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.153569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.153569 (E_RNA) where: Base-Base interactions energy: -264.713 where: short stacking energy: -116.796 Base-Backbone interact. energy: -0.052 local terms energy: -111.388865 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -19.586 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: -27.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -379.246722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.246722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.246722 (E_RNA) where: Base-Base interactions energy: -246.973 where: short stacking energy: -124.980 Base-Backbone interact. energy: -0.621 local terms energy: -131.653149 where: bonds (distance) C4'-P energy: -21.837 bonds (distance) P-C4' energy: -25.561 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -39.559 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: 1 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -221.345717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.345717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.345717 (E_RNA) where: Base-Base interactions energy: -126.103 where: short stacking energy: -69.674 Base-Backbone interact. energy: -1.203 local terms energy: -94.039660 where: bonds (distance) C4'-P energy: -21.043 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -22.087 flat angles P-C4'-P energy: -18.553 tors. eta vs tors. theta energy: -9.803 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -149.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.965440 (E_RNA) where: Base-Base interactions energy: -55.676 where: short stacking energy: -52.858 Base-Backbone interact. energy: -0.196 local terms energy: -94.093845 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.205 flat angles P-C4'-P energy: -13.843 tors. eta vs tors. theta energy: -5.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -528.419622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.419622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.419622 (E_RNA) where: Base-Base interactions energy: -367.823 where: short stacking energy: -154.405 Base-Backbone interact. energy: -0.296 local terms energy: -160.300482 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -34.533 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -43.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -502.844619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.844619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.844619 (E_RNA) where: Base-Base interactions energy: -344.981 where: short stacking energy: -153.625 Base-Backbone interact. energy: -0.440 local terms energy: -157.423335 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -33.747 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -42.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -493.699701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.699701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.699701 (E_RNA) where: Base-Base interactions energy: -352.391 where: short stacking energy: -148.370 Base-Backbone interact. energy: -0.224 local terms energy: -141.084400 where: bonds (distance) C4'-P energy: -30.297 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.497 flat angles P-C4'-P energy: -18.540 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: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -467.876713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.876713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.876713 (E_RNA) where: Base-Base interactions energy: -318.666 where: short stacking energy: -138.178 Base-Backbone interact. energy: -0.635 local terms energy: -148.575239 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -18.522 tors. eta vs tors. theta energy: -38.315 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: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -443.956939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.956939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.956939 (E_RNA) where: Base-Base interactions energy: -292.333 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.309 local terms energy: -151.314983 where: bonds (distance) C4'-P energy: -24.319 bonds (distance) P-C4' energy: -29.046 flat angles C4'-P-C4' energy: -34.566 flat angles P-C4'-P energy: -19.765 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: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -402.079332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.079332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.079332 (E_RNA) where: Base-Base interactions energy: -262.517 where: short stacking energy: -127.547 Base-Backbone interact. energy: -0.380 local terms energy: -139.181362 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -33.885 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -34.930 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: 5 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -346.529519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.529519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.529519 (E_RNA) where: Base-Base interactions energy: -222.721 where: short stacking energy: -101.977 Base-Backbone interact. energy: -2.334 local terms energy: -121.475017 where: bonds (distance) C4'-P energy: -27.970 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -23.881 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -24.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -347.570326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.570326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.570326 (E_RNA) where: Base-Base interactions energy: -227.326 where: short stacking energy: -108.195 Base-Backbone interact. energy: -0.366 local terms energy: -119.877715 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -22.432 flat angles P-C4'-P energy: -17.722 tors. eta vs tors. theta energy: -26.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -164.549910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.549910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.549910 (E_RNA) where: Base-Base interactions energy: -74.807 where: short stacking energy: -34.339 Base-Backbone interact. energy: -0.359 local terms energy: -89.383164 where: bonds (distance) C4'-P energy: -17.319 bonds (distance) P-C4' energy: -29.104 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -184.360633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.360633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.360633 (E_RNA) where: Base-Base interactions energy: -92.108 where: short stacking energy: -51.803 Base-Backbone interact. energy: -0.531 local terms energy: -91.721648 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -23.032 flat angles C4'-P-C4' energy: -23.237 flat angles P-C4'-P energy: -14.478 tors. eta vs tors. theta energy: -0.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -539.188086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.188086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.188086 (E_RNA) where: Base-Base interactions energy: -381.769 where: short stacking energy: -158.969 Base-Backbone interact. energy: -0.692 local terms energy: -156.727308 where: bonds (distance) C4'-P energy: -28.191 bonds (distance) P-C4' energy: -32.859 flat angles C4'-P-C4' energy: -32.703 flat angles P-C4'-P energy: -22.022 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -513.213873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.213873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.213873 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -151.415 Base-Backbone interact. energy: -0.498 local terms energy: -153.520852 where: bonds (distance) C4'-P energy: -29.066 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -23.771 tors. eta vs tors. theta energy: -41.210 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -496.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.575389 (E_RNA) where: Base-Base interactions energy: -353.328 where: short stacking energy: -147.783 Base-Backbone interact. energy: -0.264 local terms energy: -142.983243 where: bonds (distance) C4'-P energy: -28.840 bonds (distance) P-C4' energy: -27.894 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -16.419 tors. eta vs tors. theta energy: -39.310 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: 4 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -455.319463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.319463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.319463 (E_RNA) where: Base-Base interactions energy: -314.761 where: short stacking energy: -151.866 Base-Backbone interact. energy: 0.147 local terms energy: -140.705532 where: bonds (distance) C4'-P energy: -29.440 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -31.687 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -36.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -435.177619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.177619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.177619 (E_RNA) where: Base-Base interactions energy: -286.896 where: short stacking energy: -136.791 Base-Backbone interact. energy: -0.694 local terms energy: -147.587856 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -21.318 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -40.682 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -398.023314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.023314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.023314 (E_RNA) where: Base-Base interactions energy: -271.673 where: short stacking energy: -122.483 Base-Backbone interact. energy: -0.145 local terms energy: -126.205411 where: bonds (distance) C4'-P energy: -22.633 bonds (distance) P-C4' energy: -23.867 flat angles C4'-P-C4' energy: -29.847 flat angles P-C4'-P energy: -14.922 tors. eta vs tors. theta energy: -34.937 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: 5 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -348.235911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.235911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.235911 (E_RNA) where: Base-Base interactions energy: -221.797 where: short stacking energy: -104.948 Base-Backbone interact. energy: -0.175 local terms energy: -126.263743 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.362 tors. eta vs tors. theta energy: -24.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -370.180643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.180643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.180643 (E_RNA) where: Base-Base interactions energy: -249.097 where: short stacking energy: -122.145 Base-Backbone interact. energy: 0.781 local terms energy: -121.864245 where: bonds (distance) C4'-P energy: -25.015 bonds (distance) P-C4' energy: -21.527 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -17.746 tors. eta vs tors. theta energy: -27.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -170.656127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.656127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.656127 (E_RNA) where: Base-Base interactions energy: -96.280 where: short stacking energy: -67.060 Base-Backbone interact. energy: -0.523 local terms energy: -73.853930 where: bonds (distance) C4'-P energy: -22.614 bonds (distance) P-C4' energy: -19.974 flat angles C4'-P-C4' energy: -15.368 flat angles P-C4'-P energy: -13.382 tors. eta vs tors. theta energy: -2.517 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -148.028123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.028123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.028123 (E_RNA) where: Base-Base interactions energy: -63.150 where: short stacking energy: -44.487 Base-Backbone interact. energy: -0.135 local terms energy: -84.743495 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -24.247 flat angles P-C4'-P energy: -8.997 tors. eta vs tors. theta energy: 6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -529.624508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.624508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.624508 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -157.934 Base-Backbone interact. energy: -1.421 local terms energy: -162.946377 where: bonds (distance) C4'-P energy: -30.642 bonds (distance) P-C4' energy: -29.010 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -44.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -507.518424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.518424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.518424 (E_RNA) where: Base-Base interactions energy: -359.586 where: short stacking energy: -151.844 Base-Backbone interact. energy: -0.318 local terms energy: -147.614698 where: bonds (distance) C4'-P energy: -23.336 bonds (distance) P-C4' energy: -29.578 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -23.066 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: 3, replica: 6 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -502.169617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.169617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.169617 (E_RNA) where: Base-Base interactions energy: -351.186 where: short stacking energy: -145.383 Base-Backbone interact. energy: -1.871 local terms energy: -149.112972 where: bonds (distance) C4'-P energy: -30.356 bonds (distance) P-C4' energy: -33.728 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -37.798 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -443.878772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.878772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.878772 (E_RNA) where: Base-Base interactions energy: -312.367 where: short stacking energy: -129.600 Base-Backbone interact. energy: -0.563 local terms energy: -130.948755 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -25.776 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -32.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -429.899569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.899569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.899569 (E_RNA) where: Base-Base interactions energy: -289.678 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.412 local terms energy: -139.809440 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -21.263 flat angles C4'-P-C4' energy: -34.376 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -40.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -382.399791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.399791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.399791 (E_RNA) where: Base-Base interactions energy: -244.392 where: short stacking energy: -131.558 Base-Backbone interact. energy: 0.515 local terms energy: -138.522297 where: bonds (distance) C4'-P energy: -20.560 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -23.214 tors. eta vs tors. theta energy: -37.107 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: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -384.280522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.280522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.280522 (E_RNA) where: Base-Base interactions energy: -263.809 where: short stacking energy: -119.160 Base-Backbone interact. energy: -0.528 local terms energy: -119.943660 where: bonds (distance) C4'-P energy: -22.954 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -362.509624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509624 (E_RNA) where: Base-Base interactions energy: -240.781 where: short stacking energy: -109.017 Base-Backbone interact. energy: -0.047 local terms energy: -121.681499 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -22.224 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -30.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -196.154338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.154338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.154338 (E_RNA) where: Base-Base interactions energy: -73.530 where: short stacking energy: -68.726 Base-Backbone interact. energy: -0.290 local terms energy: -122.334887 where: bonds (distance) C4'-P energy: -28.063 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -161.382705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.382705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.382705 (E_RNA) where: Base-Base interactions energy: -80.247 where: short stacking energy: -43.143 Base-Backbone interact. energy: -0.398 local terms energy: -80.737418 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.524 tors. eta vs tors. theta energy: 8.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -535.647026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.647026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647026 (E_RNA) where: Base-Base interactions energy: -376.827 where: short stacking energy: -158.523 Base-Backbone interact. energy: -1.160 local terms energy: -157.659727 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -32.463 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -24.729 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: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -499.249760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.249760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.249760 (E_RNA) where: Base-Base interactions energy: -355.485 where: short stacking energy: -161.296 Base-Backbone interact. energy: -0.200 local terms energy: -143.564401 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -28.641 flat angles C4'-P-C4' energy: -27.437 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -496.963809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.963809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.963809 (E_RNA) where: Base-Base interactions energy: -350.057 where: short stacking energy: -155.306 Base-Backbone interact. energy: -0.443 local terms energy: -146.464387 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -456.584024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.584024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.584024 (E_RNA) where: Base-Base interactions energy: -317.404 where: short stacking energy: -145.191 Base-Backbone interact. energy: -0.553 local terms energy: -138.626745 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -31.380 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -454.436543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.436543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.436543 (E_RNA) where: Base-Base interactions energy: -305.197 where: short stacking energy: -151.448 Base-Backbone interact. energy: 1.020 local terms energy: -150.259572 where: bonds (distance) C4'-P energy: -28.805 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -369.155207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.155207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.155207 (E_RNA) where: Base-Base interactions energy: -232.655 where: short stacking energy: -122.522 Base-Backbone interact. energy: -0.646 local terms energy: -135.854269 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -27.923 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -30.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -383.169463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.169463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.169463 (E_RNA) where: Base-Base interactions energy: -260.723 where: short stacking energy: -122.348 Base-Backbone interact. energy: -0.090 local terms energy: -122.356160 where: bonds (distance) C4'-P energy: -19.035 bonds (distance) P-C4' energy: -20.681 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -28.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -387.464273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.464273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.464273 (E_RNA) where: Base-Base interactions energy: -255.303 where: short stacking energy: -121.777 Base-Backbone interact. energy: -0.316 local terms energy: -131.845541 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.235 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -31.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -159.966576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.966576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.966576 (E_RNA) where: Base-Base interactions energy: -58.136 where: short stacking energy: -55.507 Base-Backbone interact. energy: 1.792 local terms energy: -103.621877 where: bonds (distance) C4'-P energy: -29.626 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -19.506 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -6.206 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: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -152.056190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.056190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.056190 (E_RNA) where: Base-Base interactions energy: -65.942 where: short stacking energy: -52.678 Base-Backbone interact. energy: -0.276 local terms energy: -85.838460 where: bonds (distance) C4'-P energy: -31.196 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -4.020 tors. eta vs tors. theta energy: 5.423 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: 2 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -536.237409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.237409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.237409 (E_RNA) where: Base-Base interactions energy: -376.602 where: short stacking energy: -162.248 Base-Backbone interact. energy: -1.251 local terms energy: -158.384435 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -31.474 flat angles C4'-P-C4' energy: -32.768 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -507.254025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.254025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.254025 (E_RNA) where: Base-Base interactions energy: -348.863 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.192 local terms energy: -158.199502 where: bonds (distance) C4'-P energy: -23.717 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -37.638 flat angles P-C4'-P energy: -20.695 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -503.774741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.774741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.774741 (E_RNA) where: Base-Base interactions energy: -353.976 where: short stacking energy: -147.729 Base-Backbone interact. energy: -1.149 local terms energy: -148.650108 where: bonds (distance) C4'-P energy: -25.258 bonds (distance) P-C4' energy: -29.240 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -26.149 tors. eta vs tors. theta energy: -37.345 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: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -459.896948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.896948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.896948 (E_RNA) where: Base-Base interactions energy: -310.550 where: short stacking energy: -159.344 Base-Backbone interact. energy: -0.001 local terms energy: -149.345870 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -40.620 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: 4 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -433.713953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.713953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.713953 (E_RNA) where: Base-Base interactions energy: -305.696 where: short stacking energy: -131.855 Base-Backbone interact. energy: -1.439 local terms energy: -126.578745 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -23.982 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -34.653 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: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -403.706191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.706191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.706191 (E_RNA) where: Base-Base interactions energy: -270.213 where: short stacking energy: -121.109 Base-Backbone interact. energy: -0.104 local terms energy: -133.388640 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -32.818 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: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -346.383414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.383414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.383414 (E_RNA) where: Base-Base interactions energy: -218.668 where: short stacking energy: -102.946 Base-Backbone interact. energy: 0.118 local terms energy: -127.833235 where: bonds (distance) C4'-P energy: -17.773 bonds (distance) P-C4' energy: -30.434 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -26.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -366.773559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.773559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.773559 (E_RNA) where: Base-Base interactions energy: -248.932 where: short stacking energy: -120.061 Base-Backbone interact. energy: -0.379 local terms energy: -117.462659 where: bonds (distance) C4'-P energy: -24.958 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -24.193 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -24.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -152.964479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.964479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.964479 (E_RNA) where: Base-Base interactions energy: -63.846 where: short stacking energy: -40.829 Base-Backbone interact. energy: -0.557 local terms energy: -88.561696 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -26.788 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -1.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -155.637206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.637206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.637206 (E_RNA) where: Base-Base interactions energy: -73.210 where: short stacking energy: -64.017 Base-Backbone interact. energy: -0.251 local terms energy: -82.175679 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -25.032 flat angles P-C4'-P energy: -4.936 tors. eta vs tors. theta energy: -9.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -535.677685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.677685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.677685 (E_RNA) where: Base-Base interactions energy: -369.835 where: short stacking energy: -160.296 Base-Backbone interact. energy: -0.666 local terms energy: -165.176049 where: bonds (distance) C4'-P energy: -31.693 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -25.891 tors. eta vs tors. theta energy: -45.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -505.572699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572699 (E_RNA) where: Base-Base interactions energy: -345.408 where: short stacking energy: -145.835 Base-Backbone interact. energy: 0.070 local terms energy: -160.234195 where: bonds (distance) C4'-P energy: -31.135 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -25.990 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: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -503.215647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.215647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.215647 (E_RNA) where: Base-Base interactions energy: -346.431 where: short stacking energy: -148.574 Base-Backbone interact. energy: -0.862 local terms energy: -155.922844 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -36.890 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -459.032749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.032749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.032749 (E_RNA) where: Base-Base interactions energy: -305.292 where: short stacking energy: -143.002 Base-Backbone interact. energy: -1.147 local terms energy: -152.593771 where: bonds (distance) C4'-P energy: -31.221 bonds (distance) P-C4' energy: -26.087 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -22.301 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -418.886376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.886376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.886376 (E_RNA) where: Base-Base interactions energy: -278.128 where: short stacking energy: -140.815 Base-Backbone interact. energy: -0.277 local terms energy: -140.481487 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -18.366 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: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -433.499404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.499404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.499404 (E_RNA) where: Base-Base interactions energy: -290.952 where: short stacking energy: -130.393 Base-Backbone interact. energy: -0.628 local terms energy: -141.919349 where: bonds (distance) C4'-P energy: -26.349 bonds (distance) P-C4' energy: -28.496 flat angles C4'-P-C4' energy: -31.411 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -36.740 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: 8 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -384.986862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.986862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.986862 (E_RNA) where: Base-Base interactions energy: -263.544 where: short stacking energy: -121.186 Base-Backbone interact. energy: -0.255 local terms energy: -121.188024 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -22.700 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -340.317331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.317331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.317331 (E_RNA) where: Base-Base interactions energy: -222.492 where: short stacking energy: -102.540 Base-Backbone interact. energy: -0.763 local terms energy: -117.062501 where: bonds (distance) C4'-P energy: -25.609 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -24.355 flat angles P-C4'-P energy: -18.908 tors. eta vs tors. theta energy: -22.593 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: 9, replica: 9 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -182.219015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -182.219015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -182.219015 (E_RNA) where: Base-Base interactions energy: -91.790 where: short stacking energy: -64.417 Base-Backbone interact. energy: 2.622 local terms energy: -93.050925 where: bonds (distance) C4'-P energy: -17.860 bonds (distance) P-C4' energy: -26.744 flat angles C4'-P-C4' energy: -31.413 flat angles P-C4'-P energy: -17.706 tors. eta vs tors. theta energy: 0.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -208.800380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.800380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.800380 (E_RNA) where: Base-Base interactions energy: -124.799 where: short stacking energy: -61.391 Base-Backbone interact. energy: -0.422 local terms energy: -83.579495 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -1.707 tors. eta vs tors. theta energy: -5.433 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: 1, replica: 2 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -540.164483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.164483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.164483 (E_RNA) where: Base-Base interactions energy: -372.766 where: short stacking energy: -162.466 Base-Backbone interact. energy: -0.204 local terms energy: -167.194744 where: bonds (distance) C4'-P energy: -31.441 bonds (distance) P-C4' energy: -28.237 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -43.625 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: 3 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -496.508514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508514 (E_RNA) where: Base-Base interactions energy: -341.577 where: short stacking energy: -145.032 Base-Backbone interact. energy: -0.713 local terms energy: -154.218174 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -20.258 tors. eta vs tors. theta energy: -38.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -494.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.978599 (E_RNA) where: Base-Base interactions energy: -341.623 where: short stacking energy: -143.541 Base-Backbone interact. energy: -0.580 local terms energy: -152.775020 where: bonds (distance) C4'-P energy: -28.517 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -39.471 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: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -463.260406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.260406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260406 (E_RNA) where: Base-Base interactions energy: -302.950 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.282 local terms energy: -160.028622 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -29.942 flat angles C4'-P-C4' energy: -35.590 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -45.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -406.595430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.595430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.595430 (E_RNA) where: Base-Base interactions energy: -260.958 where: short stacking energy: -132.027 Base-Backbone interact. energy: -0.061 local terms energy: -145.576391 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -26.609 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -407.969716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.969716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.969716 (E_RNA) where: Base-Base interactions energy: -274.907 where: short stacking energy: -129.584 Base-Backbone interact. energy: -0.389 local terms energy: -132.673725 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -27.530 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -28.676 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: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -377.432419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.432419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.432419 (E_RNA) where: Base-Base interactions energy: -254.739 where: short stacking energy: -111.456 Base-Backbone interact. energy: -1.452 local terms energy: -121.241381 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -24.012 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -28.510 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: 5 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -359.272487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.272487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.272487 (E_RNA) where: Base-Base interactions energy: -238.248 where: short stacking energy: -97.556 Base-Backbone interact. energy: -0.644 local terms energy: -120.380518 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -20.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -165.892980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.892980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.892980 (E_RNA) where: Base-Base interactions energy: -75.614 where: short stacking energy: -58.500 Base-Backbone interact. energy: 1.302 local terms energy: -91.580552 where: bonds (distance) C4'-P energy: -26.245 bonds (distance) P-C4' energy: -18.587 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.638 tors. eta vs tors. theta energy: -4.838 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -225.579950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.579950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.579950 (E_RNA) where: Base-Base interactions energy: -121.990 where: short stacking energy: -69.836 Base-Backbone interact. energy: -0.681 local terms energy: -102.908983 where: bonds (distance) C4'-P energy: -27.475 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -28.000 flat angles P-C4'-P energy: -13.632 tors. eta vs tors. theta energy: -3.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -540.120135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.120135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.120135 (E_RNA) where: Base-Base interactions energy: -385.758 where: short stacking energy: -157.245 Base-Backbone interact. energy: -1.593 local terms energy: -152.768747 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -35.092 flat angles C4'-P-C4' energy: -34.536 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -42.233 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: 2, replica: 3 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -498.824533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.824533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.824533 (E_RNA) where: Base-Base interactions energy: -345.262 where: short stacking energy: -142.859 Base-Backbone interact. energy: -0.237 local terms energy: -153.325686 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -33.178 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -41.584 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -493.734781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.734781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.734781 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -149.088 Base-Backbone interact. energy: -1.038 local terms energy: -151.090121 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -28.557 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -42.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -454.180067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.180067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.180067 (E_RNA) where: Base-Base interactions energy: -301.870 where: short stacking energy: -150.273 Base-Backbone interact. energy: 0.101 local terms energy: -152.410876 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.415 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -401.832619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.832619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.832619 (E_RNA) where: Base-Base interactions energy: -260.546 where: short stacking energy: -124.306 Base-Backbone interact. energy: 1.315 local terms energy: -142.601076 where: bonds (distance) C4'-P energy: -30.541 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -32.635 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -394.332957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.332957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.332957 (E_RNA) where: Base-Base interactions energy: -267.805 where: short stacking energy: -129.652 Base-Backbone interact. energy: -1.603 local terms energy: -124.925909 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -18.815 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: 288 Temperature: 1.200000 Total energy: -388.742968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.742968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.742968 (E_RNA) where: Base-Base interactions energy: -255.939 where: short stacking energy: -123.956 Base-Backbone interact. energy: 0.258 local terms energy: -133.062108 where: bonds (distance) C4'-P energy: -22.174 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -17.507 tors. eta vs tors. theta energy: -32.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -333.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.863270 (E_RNA) where: Base-Base interactions energy: -225.612 where: short stacking energy: -110.187 Base-Backbone interact. energy: 0.211 local terms energy: -108.463096 where: bonds (distance) C4'-P energy: -20.169 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -27.212 flat angles P-C4'-P energy: -13.607 tors. eta vs tors. theta energy: -26.037 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: 1 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -253.929714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.929714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.929714 (E_RNA) where: Base-Base interactions energy: -151.100 where: short stacking energy: -76.854 Base-Backbone interact. energy: -0.169 local terms energy: -102.659819 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -24.750 flat angles P-C4'-P energy: -15.430 tors. eta vs tors. theta energy: -18.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -151.452037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.452037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.452037 (E_RNA) where: Base-Base interactions energy: -62.735 where: short stacking energy: -56.200 Base-Backbone interact. energy: -1.149 local terms energy: -87.567776 where: bonds (distance) C4'-P energy: -17.276 bonds (distance) P-C4' energy: -27.153 flat angles C4'-P-C4' energy: -22.296 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -3.126 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: 1, replica: 2 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -535.723096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.723096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.723096 (E_RNA) where: Base-Base interactions energy: -371.990 where: short stacking energy: -161.736 Base-Backbone interact. energy: -1.742 local terms energy: -161.991231 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -31.978 flat angles C4'-P-C4' energy: -33.334 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -45.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -498.680824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.680824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.680824 (E_RNA) where: Base-Base interactions energy: -343.075 where: short stacking energy: -150.433 Base-Backbone interact. energy: -0.236 local terms energy: -155.369021 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -42.707 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: 289 Temperature: 1.000000 Total energy: -499.684774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.684774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.684774 (E_RNA) where: Base-Base interactions energy: -345.988 where: short stacking energy: -151.233 Base-Backbone interact. energy: -0.253 local terms energy: -153.444536 where: bonds (distance) C4'-P energy: -29.843 bonds (distance) P-C4' energy: -27.196 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -26.171 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: 4, replica: 7 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -448.794713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.794713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.794713 (E_RNA) where: Base-Base interactions energy: -301.751 where: short stacking energy: -135.544 Base-Backbone interact. energy: -2.392 local terms energy: -144.652129 where: bonds (distance) C4'-P energy: -24.316 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -33.350 flat angles P-C4'-P energy: -22.383 tors. eta vs tors. theta energy: -37.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -396.793412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.793412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.793412 (E_RNA) where: Base-Base interactions energy: -257.063 where: short stacking energy: -133.206 Base-Backbone interact. energy: -0.077 local terms energy: -139.653421 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -31.851 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -20.802 tors. eta vs tors. theta energy: -31.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -412.841569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.841569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.841569 (E_RNA) where: Base-Base interactions energy: -280.022 where: short stacking energy: -139.424 Base-Backbone interact. energy: 1.414 local terms energy: -134.233499 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -29.194 flat angles C4'-P-C4' energy: -26.807 flat angles P-C4'-P energy: -20.123 tors. eta vs tors. theta energy: -33.964 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -392.845924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.845924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.845924 (E_RNA) where: Base-Base interactions energy: -260.457 where: short stacking energy: -130.474 Base-Backbone interact. energy: -0.110 local terms energy: -132.278986 where: bonds (distance) C4'-P energy: -18.821 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -29.611 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: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -342.795074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.795074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.795074 (E_RNA) where: Base-Base interactions energy: -223.922 where: short stacking energy: -100.709 Base-Backbone interact. energy: 0.103 local terms energy: -118.975349 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -9.128 tors. eta vs tors. theta energy: -26.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -237.680225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.680225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.680225 (E_RNA) where: Base-Base interactions energy: -143.032 where: short stacking energy: -73.837 Base-Backbone interact. energy: -0.298 local terms energy: -94.350559 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -23.720 flat angles P-C4'-P energy: -5.859 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: 10, replica: 9 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -149.924617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.924617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.924617 (E_RNA) where: Base-Base interactions energy: -56.858 where: short stacking energy: -49.844 Base-Backbone interact. energy: -0.570 local terms energy: -92.496545 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -16.733 flat angles P-C4'-P energy: -13.619 tors. eta vs tors. theta energy: -6.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -532.687010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.687010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.687010 (E_RNA) where: Base-Base interactions energy: -366.500 where: short stacking energy: -167.329 Base-Backbone interact. energy: -0.500 local terms energy: -165.687327 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -33.272 flat angles P-C4'-P energy: -28.276 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: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -499.989656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.989656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.989656 (E_RNA) where: Base-Base interactions energy: -343.021 where: short stacking energy: -151.622 Base-Backbone interact. energy: -0.406 local terms energy: -156.562661 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -28.910 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -26.968 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -510.886111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.886111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.886111 (E_RNA) where: Base-Base interactions energy: -358.642 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.215 local terms energy: -152.028775 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -22.803 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -23.953 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: 4, replica: 7 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -461.393212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.393212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.393212 (E_RNA) where: Base-Base interactions energy: -308.916 where: short stacking energy: -151.039 Base-Backbone interact. energy: -0.337 local terms energy: -152.140450 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -419.517970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.517970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.517970 (E_RNA) where: Base-Base interactions energy: -282.516 where: short stacking energy: -133.914 Base-Backbone interact. energy: -0.423 local terms energy: -136.578628 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -36.620 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: 8 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -390.183759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.183759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.183759 (E_RNA) where: Base-Base interactions energy: -262.903 where: short stacking energy: -115.338 Base-Backbone interact. energy: 0.970 local terms energy: -128.250196 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -26.555 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -26.461 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: 10 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -373.561999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.561999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.561999 (E_RNA) where: Base-Base interactions energy: -256.108 where: short stacking energy: -116.563 Base-Backbone interact. energy: 0.602 local terms energy: -118.055680 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -26.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -328.101323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.101323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.101323 (E_RNA) where: Base-Base interactions energy: -203.712 where: short stacking energy: -94.134 Base-Backbone interact. energy: -0.196 local terms energy: -124.192992 where: bonds (distance) C4'-P energy: -29.391 bonds (distance) P-C4' energy: -26.409 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -15.626 tors. eta vs tors. theta energy: -24.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -164.374629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.374629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.374629 (E_RNA) where: Base-Base interactions energy: -64.641 where: short stacking energy: -49.252 Base-Backbone interact. energy: 0.547 local terms energy: -100.281086 where: bonds (distance) C4'-P energy: -31.312 bonds (distance) P-C4' energy: -30.739 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -14.612 tors. eta vs tors. theta energy: -4.262 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: 290 Temperature: 1.350000 Total energy: -239.293283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.293283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.293283 (E_RNA) where: Base-Base interactions energy: -130.511 where: short stacking energy: -75.222 Base-Backbone interact. energy: 0.947 local terms energy: -109.728851 where: bonds (distance) C4'-P energy: -20.035 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -17.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -539.508550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.508550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.508550 (E_RNA) where: Base-Base interactions energy: -385.933 where: short stacking energy: -161.630 Base-Backbone interact. energy: 0.514 local terms energy: -154.089843 where: bonds (distance) C4'-P energy: -30.619 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -42.377 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -519.540271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.540271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.540271 (E_RNA) where: Base-Base interactions energy: -363.715 where: short stacking energy: -157.143 Base-Backbone interact. energy: -0.206 local terms energy: -155.619925 where: bonds (distance) C4'-P energy: -28.221 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -21.699 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: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -500.256785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.256785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.256785 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -145.333 Base-Backbone interact. energy: -0.347 local terms energy: -158.683081 where: bonds (distance) C4'-P energy: -25.513 bonds (distance) P-C4' energy: -31.317 flat angles C4'-P-C4' energy: -29.326 flat angles P-C4'-P energy: -29.244 tors. eta vs tors. theta energy: -43.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -429.303273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.303273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.303273 (E_RNA) where: Base-Base interactions energy: -287.591 where: short stacking energy: -130.681 Base-Backbone interact. energy: -0.616 local terms energy: -141.095917 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -23.022 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -441.597985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.597985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.597985 (E_RNA) where: Base-Base interactions energy: -311.602 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.116 local terms energy: -129.880358 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -24.031 flat angles C4'-P-C4' energy: -26.824 flat angles P-C4'-P energy: -16.935 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: 6, replica: 10 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -388.567196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.567196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.567196 (E_RNA) where: Base-Base interactions energy: -259.693 where: short stacking energy: -111.938 Base-Backbone interact. energy: -0.342 local terms energy: -128.532202 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -29.709 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -19.032 tors. eta vs tors. theta energy: -21.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -386.759000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.759000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.759000 (E_RNA) where: Base-Base interactions energy: -273.229 where: short stacking energy: -142.259 Base-Backbone interact. energy: -0.803 local terms energy: -112.727705 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -11.449 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -344.700678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.700678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.700678 (E_RNA) where: Base-Base interactions energy: -230.328 where: short stacking energy: -109.875 Base-Backbone interact. energy: -0.184 local terms energy: -114.188963 where: bonds (distance) C4'-P energy: -25.000 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.509 flat angles P-C4'-P energy: -8.834 tors. eta vs tors. theta energy: -24.899 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: 291 Temperature: 1.300000 Total energy: -193.346330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.346330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.346330 (E_RNA) where: Base-Base interactions energy: -112.096 where: short stacking energy: -67.948 Base-Backbone interact. energy: -0.465 local terms energy: -80.784635 where: bonds (distance) C4'-P energy: -15.021 bonds (distance) P-C4' energy: -31.029 flat angles C4'-P-C4' energy: -20.344 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -0.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -205.087845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.087845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.087845 (E_RNA) where: Base-Base interactions energy: -116.581 where: short stacking energy: -60.738 Base-Backbone interact. energy: 4.508 local terms energy: -93.014494 where: bonds (distance) C4'-P energy: -25.731 bonds (distance) P-C4' energy: -21.266 flat angles C4'-P-C4' energy: -23.765 flat angles P-C4'-P energy: -18.389 tors. eta vs tors. theta energy: -3.864 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: 2 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -530.604789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.604789 (E_RNA) where: Base-Base interactions energy: -366.076 where: short stacking energy: -153.673 Base-Backbone interact. energy: -0.253 local terms energy: -164.276460 where: bonds (distance) C4'-P energy: -25.110 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -27.589 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: 2, replica: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -506.475543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.475543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.475543 (E_RNA) where: Base-Base interactions energy: -352.375 where: short stacking energy: -150.852 Base-Backbone interact. energy: -0.166 local terms energy: -153.934126 where: bonds (distance) C4'-P energy: -29.669 bonds (distance) P-C4' energy: -31.260 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -38.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -499.605787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.605787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.605787 (E_RNA) where: Base-Base interactions energy: -343.225 where: short stacking energy: -158.618 Base-Backbone interact. energy: -0.203 local terms energy: -156.178492 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -30.789 flat angles C4'-P-C4' energy: -30.313 flat angles P-C4'-P energy: -22.172 tors. eta vs tors. theta energy: -44.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -431.815763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.815763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.815763 (E_RNA) where: Base-Base interactions energy: -293.873 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.927 local terms energy: -137.015032 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: -34.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -439.925270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.925270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.925270 (E_RNA) where: Base-Base interactions energy: -295.140 where: short stacking energy: -134.822 Base-Backbone interact. energy: -0.017 local terms energy: -144.767502 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -27.752 flat angles C4'-P-C4' energy: -33.998 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -37.735 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: 10 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -410.424313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.424313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.424313 (E_RNA) where: Base-Base interactions energy: -278.439 where: short stacking energy: -122.896 Base-Backbone interact. energy: 0.669 local terms energy: -132.654536 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -24.080 tors. eta vs tors. theta energy: -24.919 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: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -378.835726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.835726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.835726 (E_RNA) where: Base-Base interactions energy: -258.896 where: short stacking energy: -119.786 Base-Backbone interact. energy: -0.676 local terms energy: -119.263748 where: bonds (distance) C4'-P energy: -26.786 bonds (distance) P-C4' energy: -19.606 flat angles C4'-P-C4' energy: -20.607 flat angles P-C4'-P energy: -17.891 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -341.538358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.538358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.538358 (E_RNA) where: Base-Base interactions energy: -218.579 where: short stacking energy: -97.117 Base-Backbone interact. energy: -0.813 local terms energy: -122.146963 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -21.879 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -20.962 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: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -238.649878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.649878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.649878 (E_RNA) where: Base-Base interactions energy: -137.096 where: short stacking energy: -71.963 Base-Backbone interact. energy: -0.702 local terms energy: -100.851002 where: bonds (distance) C4'-P energy: -19.086 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -24.622 flat angles P-C4'-P energy: -15.507 tors. eta vs tors. theta energy: -9.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -197.005459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.005459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.005459 (E_RNA) where: Base-Base interactions energy: -101.581 where: short stacking energy: -53.610 Base-Backbone interact. energy: 0.583 local terms energy: -96.007628 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -32.504 flat angles C4'-P-C4' energy: -25.807 flat angles P-C4'-P energy: -12.764 tors. eta vs tors. theta energy: 0.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -535.072271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.072271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.072271 (E_RNA) where: Base-Base interactions energy: -380.559 where: short stacking energy: -164.096 Base-Backbone interact. energy: -0.764 local terms energy: -153.748910 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -31.578 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -42.899 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: 6 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -510.204577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.204577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.204577 (E_RNA) where: Base-Base interactions energy: -356.290 where: short stacking energy: -162.830 Base-Backbone interact. energy: -0.184 local terms energy: -153.730417 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -27.284 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -44.878 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: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -486.392802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.392802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.392802 (E_RNA) where: Base-Base interactions energy: -338.886 where: short stacking energy: -147.092 Base-Backbone interact. energy: -0.243 local terms energy: -147.263347 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -27.619 flat angles C4'-P-C4' energy: -34.666 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -455.808014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.808014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.808014 (E_RNA) where: Base-Base interactions energy: -303.504 where: short stacking energy: -151.463 Base-Backbone interact. energy: -0.242 local terms energy: -152.062591 where: bonds (distance) C4'-P energy: -25.216 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -31.778 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -435.340664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.340664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.340664 (E_RNA) where: Base-Base interactions energy: -294.513 where: short stacking energy: -140.261 Base-Backbone interact. energy: -0.184 local terms energy: -140.643685 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -35.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -402.467706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.467706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.467706 (E_RNA) where: Base-Base interactions energy: -258.988 where: short stacking energy: -118.812 Base-Backbone interact. energy: 0.068 local terms energy: -143.547098 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -31.278 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -379.915901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.915901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.915901 (E_RNA) where: Base-Base interactions energy: -269.912 where: short stacking energy: -123.619 Base-Backbone interact. energy: 0.784 local terms energy: -110.788153 where: bonds (distance) C4'-P energy: -16.989 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -8.779 tors. eta vs tors. theta energy: -29.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -327.264636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.264636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.264636 (E_RNA) where: Base-Base interactions energy: -198.309 where: short stacking energy: -95.743 Base-Backbone interact. energy: -0.673 local terms energy: -128.282644 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -30.832 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -18.082 tors. eta vs tors. theta energy: -21.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -246.406408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.406408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.406408 (E_RNA) where: Base-Base interactions energy: -151.506 where: short stacking energy: -74.766 Base-Backbone interact. energy: 2.362 local terms energy: -97.262378 where: bonds (distance) C4'-P energy: -28.405 bonds (distance) P-C4' energy: -29.728 flat angles C4'-P-C4' energy: -24.637 flat angles P-C4'-P energy: -11.263 tors. eta vs tors. theta energy: -3.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -152.031388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.031388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.031388 (E_RNA) where: Base-Base interactions energy: -55.229 where: short stacking energy: -43.532 Base-Backbone interact. energy: -0.945 local terms energy: -95.857379 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -11.815 tors. eta vs tors. theta energy: 0.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -517.962466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.962466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.962466 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -158.271 Base-Backbone interact. energy: -0.189 local terms energy: -154.977448 where: bonds (distance) C4'-P energy: -29.751 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -44.525 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: 294 Temperature: 0.950000 Total energy: -530.886416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.886416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.886416 (E_RNA) where: Base-Base interactions energy: -374.018 where: short stacking energy: -160.672 Base-Backbone interact. energy: -0.397 local terms energy: -156.470804 where: bonds (distance) C4'-P energy: -31.768 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -44.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -493.145800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.145800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.145800 (E_RNA) where: Base-Base interactions energy: -344.831 where: short stacking energy: -145.617 Base-Backbone interact. energy: -0.410 local terms energy: -147.904596 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -40.133 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: 7 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -451.364327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.364327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.364327 (E_RNA) where: Base-Base interactions energy: -295.710 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.038 local terms energy: -155.615978 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -32.122 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -20.943 tors. eta vs tors. theta energy: -45.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -422.302958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.302958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.302958 (E_RNA) where: Base-Base interactions energy: -278.012 where: short stacking energy: -131.891 Base-Backbone interact. energy: -0.254 local terms energy: -144.037730 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -23.116 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -413.335945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.335945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.335945 (E_RNA) where: Base-Base interactions energy: -285.524 where: short stacking energy: -138.653 Base-Backbone interact. energy: 0.643 local terms energy: -128.454479 where: bonds (distance) C4'-P energy: -23.260 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -27.257 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -34.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -363.337368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.337368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.337368 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -127.490 Base-Backbone interact. energy: -0.099 local terms energy: -113.195725 where: bonds (distance) C4'-P energy: -21.599 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.983 flat angles P-C4'-P energy: -13.355 tors. eta vs tors. theta energy: -32.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -370.936356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.936356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.936356 (E_RNA) where: Base-Base interactions energy: -242.291 where: short stacking energy: -105.618 Base-Backbone interact. energy: -0.585 local terms energy: -128.061097 where: bonds (distance) C4'-P energy: -30.517 bonds (distance) P-C4' energy: -29.437 flat angles C4'-P-C4' energy: -26.252 flat angles P-C4'-P energy: -14.799 tors. eta vs tors. theta energy: -27.056 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: 9 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -158.970083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.970083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.970083 (E_RNA) where: Base-Base interactions energy: -73.362 where: short stacking energy: -70.566 Base-Backbone interact. energy: 0.342 local terms energy: -85.950285 where: bonds (distance) C4'-P energy: -21.570 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -12.973 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -10.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -246.638292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.638292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.638292 (E_RNA) where: Base-Base interactions energy: -143.066 where: short stacking energy: -69.579 Base-Backbone interact. energy: -0.400 local terms energy: -103.172784 where: bonds (distance) C4'-P energy: -30.787 bonds (distance) P-C4' energy: -22.824 flat angles C4'-P-C4' energy: -23.993 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -7.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -511.877539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.877539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.877539 (E_RNA) where: Base-Base interactions energy: -356.885 where: short stacking energy: -155.784 Base-Backbone interact. energy: -0.119 local terms energy: -154.873515 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -31.104 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -526.435056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.435056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.435056 (E_RNA) where: Base-Base interactions energy: -379.933 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.192 local terms energy: -146.310485 where: bonds (distance) C4'-P energy: -20.755 bonds (distance) P-C4' energy: -31.178 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -44.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -510.711459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.711459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.711459 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -156.467 Base-Backbone interact. energy: -0.026 local terms energy: -149.380639 where: bonds (distance) C4'-P energy: -27.601 bonds (distance) P-C4' energy: -22.118 flat angles C4'-P-C4' energy: -35.808 flat angles P-C4'-P energy: -21.053 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: 4, replica: 7 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -454.283102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.283102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.283102 (E_RNA) where: Base-Base interactions energy: -298.541 where: short stacking energy: -146.788 Base-Backbone interact. energy: -0.579 local terms energy: -155.163265 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -29.742 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -409.101537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.101537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.101537 (E_RNA) where: Base-Base interactions energy: -279.709 where: short stacking energy: -134.532 Base-Backbone interact. energy: -0.395 local terms energy: -128.998225 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -24.899 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -11.624 tors. eta vs tors. theta energy: -40.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -410.348401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.348401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.348401 (E_RNA) where: Base-Base interactions energy: -279.880 where: short stacking energy: -128.902 Base-Backbone interact. energy: 1.815 local terms energy: -132.283025 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -355.960930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.960930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.960930 (E_RNA) where: Base-Base interactions energy: -237.864 where: short stacking energy: -117.000 Base-Backbone interact. energy: 4.205 local terms energy: -122.302565 where: bonds (distance) C4'-P energy: -20.643 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -26.226 flat angles P-C4'-P energy: -16.598 tors. eta vs tors. theta energy: -27.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -362.905893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905893 (E_RNA) where: Base-Base interactions energy: -247.742 where: short stacking energy: -114.554 Base-Backbone interact. energy: -0.211 local terms energy: -114.953435 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.098 flat angles C4'-P-C4' energy: -24.080 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -27.936 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: 9 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -205.310267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.310267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.310267 (E_RNA) where: Base-Base interactions energy: -114.622 where: short stacking energy: -64.954 Base-Backbone interact. energy: -0.434 local terms energy: -90.253870 where: bonds (distance) C4'-P energy: -18.790 bonds (distance) P-C4' energy: -31.280 flat angles C4'-P-C4' energy: -28.577 flat angles P-C4'-P energy: -6.423 tors. eta vs tors. theta energy: -5.184 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: 1 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -254.604310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.604310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.604310 (E_RNA) where: Base-Base interactions energy: -137.436 where: short stacking energy: -76.597 Base-Backbone interact. energy: -1.167 local terms energy: -116.001397 where: bonds (distance) C4'-P energy: -21.198 bonds (distance) P-C4' energy: -35.696 flat angles C4'-P-C4' energy: -22.725 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -19.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -533.869647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.869647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.869647 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -143.428 Base-Backbone interact. energy: -0.621 local terms energy: -155.490036 where: bonds (distance) C4'-P energy: -25.849 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -29.645 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -517.249466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.249466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.249466 (E_RNA) where: Base-Base interactions energy: -362.350 where: short stacking energy: -160.870 Base-Backbone interact. energy: -0.832 local terms energy: -154.067188 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -33.319 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -496.938137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.938137 (E_RNA) where: Base-Base interactions energy: -339.341 where: short stacking energy: -156.108 Base-Backbone interact. energy: -1.203 local terms energy: -156.394222 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -37.235 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -43.830 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: 296 Temperature: 1.050000 Total energy: -469.982239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.982239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.982239 (E_RNA) where: Base-Base interactions energy: -311.714 where: short stacking energy: -153.648 Base-Backbone interact. energy: -0.006 local terms energy: -158.262961 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -20.865 tors. eta vs tors. theta energy: -45.367 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: 5, replica: 8 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -440.469858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.469858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.469858 (E_RNA) where: Base-Base interactions energy: -290.005 where: short stacking energy: -142.560 Base-Backbone interact. energy: -0.033 local terms energy: -150.432224 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -30.115 flat angles C4'-P-C4' energy: -30.160 flat angles P-C4'-P energy: -16.678 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -416.036093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.036093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.036093 (E_RNA) where: Base-Base interactions energy: -285.670 where: short stacking energy: -134.887 Base-Backbone interact. energy: -0.139 local terms energy: -130.227176 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -23.909 flat angles C4'-P-C4' energy: -24.655 flat angles P-C4'-P energy: -24.875 tors. eta vs tors. theta energy: -35.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -349.832932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.832932 (E_RNA) where: Base-Base interactions energy: -226.665 where: short stacking energy: -107.490 Base-Backbone interact. energy: -0.457 local terms energy: -122.710672 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -29.005 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -14.226 tors. eta vs tors. theta energy: -24.351 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: 296 Temperature: 1.250000 Total energy: -369.596610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.596610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.596610 (E_RNA) where: Base-Base interactions energy: -247.340 where: short stacking energy: -112.893 Base-Backbone interact. energy: -0.710 local terms energy: -121.546496 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -27.707 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -34.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -239.601168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.601168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.601168 (E_RNA) where: Base-Base interactions energy: -138.984 where: short stacking energy: -71.420 Base-Backbone interact. energy: 0.894 local terms energy: -101.511305 where: bonds (distance) C4'-P energy: -24.303 bonds (distance) P-C4' energy: -26.628 flat angles C4'-P-C4' energy: -21.636 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -12.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -220.211144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.211144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.211144 (E_RNA) where: Base-Base interactions energy: -129.046 where: short stacking energy: -68.445 Base-Backbone interact. energy: 1.046 local terms energy: -92.211022 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -18.829 flat angles P-C4'-P energy: -16.442 tors. eta vs tors. theta energy: -7.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -534.926096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.926096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.926096 (E_RNA) where: Base-Base interactions energy: -378.134 where: short stacking energy: -162.375 Base-Backbone interact. energy: -0.575 local terms energy: -156.217672 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.749 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -23.337 tors. eta vs tors. theta energy: -44.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -513.280366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.280366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.280366 (E_RNA) where: Base-Base interactions energy: -349.067 where: short stacking energy: -156.249 Base-Backbone interact. energy: -0.109 local terms energy: -164.105056 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -26.249 tors. eta vs tors. theta energy: -45.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -491.977767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.977767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.977767 (E_RNA) where: Base-Base interactions energy: -338.134 where: short stacking energy: -149.626 Base-Backbone interact. energy: -0.140 local terms energy: -153.703742 where: bonds (distance) C4'-P energy: -27.779 bonds (distance) P-C4' energy: -28.279 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -39.746 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: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -468.402236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.402236 (E_RNA) where: Base-Base interactions energy: -324.607 where: short stacking energy: -168.144 Base-Backbone interact. energy: 0.033 local terms energy: -143.827882 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -19.223 flat angles C4'-P-C4' energy: -34.203 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -46.601 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: 5, replica: 8 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -436.078974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.078974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.078974 (E_RNA) where: Base-Base interactions energy: -286.926 where: short stacking energy: -144.255 Base-Backbone interact. energy: -0.021 local terms energy: -149.132342 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -19.758 tors. eta vs tors. theta energy: -43.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -407.280136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.280136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.280136 (E_RNA) where: Base-Base interactions energy: -272.361 where: short stacking energy: -124.760 Base-Backbone interact. energy: -0.074 local terms energy: -134.844831 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -29.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -408.717856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.717856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.717856 (E_RNA) where: Base-Base interactions energy: -293.612 where: short stacking energy: -134.244 Base-Backbone interact. energy: -0.397 local terms energy: -114.708999 where: bonds (distance) C4'-P energy: -22.180 bonds (distance) P-C4' energy: -25.184 flat angles C4'-P-C4' energy: -26.508 flat angles P-C4'-P energy: -12.455 tors. eta vs tors. theta energy: -28.381 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: 10 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -362.613597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.613597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.613597 (E_RNA) where: Base-Base interactions energy: -246.387 where: short stacking energy: -104.660 Base-Backbone interact. energy: -1.546 local terms energy: -114.680134 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -8.028 tors. eta vs tors. theta energy: -23.350 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: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -237.384695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.384695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.384695 (E_RNA) where: Base-Base interactions energy: -137.347 where: short stacking energy: -70.631 Base-Backbone interact. energy: 0.074 local terms energy: -100.111273 where: bonds (distance) C4'-P energy: -25.271 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -20.003 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -10.739 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: 10, replica: 9 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -216.572483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.572483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.572483 (E_RNA) where: Base-Base interactions energy: -119.405 where: short stacking energy: -70.592 Base-Backbone interact. energy: -0.247 local terms energy: -96.920468 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -25.988 flat angles C4'-P-C4' energy: -26.425 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -8.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -535.791224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.791224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.791224 (E_RNA) where: Base-Base interactions energy: -374.593 where: short stacking energy: -165.244 Base-Backbone interact. energy: -0.427 local terms energy: -160.771413 where: bonds (distance) C4'-P energy: -28.464 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -33.688 flat angles P-C4'-P energy: -24.133 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -520.020864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.020864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.020864 (E_RNA) where: Base-Base interactions energy: -371.160 where: short stacking energy: -166.831 Base-Backbone interact. energy: -0.682 local terms energy: -148.178774 where: bonds (distance) C4'-P energy: -26.265 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -18.891 tors. eta vs tors. theta energy: -47.058 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: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -490.208968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.208968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.208968 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -149.351 Base-Backbone interact. energy: -0.659 local terms energy: -155.408821 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -33.283 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -458.253390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.253390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.253390 (E_RNA) where: Base-Base interactions energy: -310.052 where: short stacking energy: -156.874 Base-Backbone interact. energy: -0.013 local terms energy: -148.188631 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -23.184 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -43.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -413.817696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.817696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.817696 (E_RNA) where: Base-Base interactions energy: -271.550 where: short stacking energy: -135.838 Base-Backbone interact. energy: -0.003 local terms energy: -142.264378 where: bonds (distance) C4'-P energy: -26.649 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -38.400 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -413.329536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.329536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.329536 (E_RNA) where: Base-Base interactions energy: -291.757 where: short stacking energy: -139.317 Base-Backbone interact. energy: -0.124 local terms energy: -121.448869 where: bonds (distance) C4'-P energy: -29.130 bonds (distance) P-C4' energy: -18.306 flat angles C4'-P-C4' energy: -25.899 flat angles P-C4'-P energy: -12.034 tors. eta vs tors. theta energy: -36.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -373.443091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.443091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.443091 (E_RNA) where: Base-Base interactions energy: -248.059 where: short stacking energy: -105.529 Base-Backbone interact. energy: -0.810 local terms energy: -124.573484 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -13.337 tors. eta vs tors. theta energy: -24.535 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -363.734285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.734285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.734285 (E_RNA) where: Base-Base interactions energy: -244.307 where: short stacking energy: -108.737 Base-Backbone interact. energy: -0.428 local terms energy: -118.999746 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -23.930 flat angles P-C4'-P energy: -14.259 tors. eta vs tors. theta energy: -26.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -257.620458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.620458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.620458 (E_RNA) where: Base-Base interactions energy: -155.151 where: short stacking energy: -76.738 Base-Backbone interact. energy: -0.206 local terms energy: -102.263802 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -12.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -221.284659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.284659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.284659 (E_RNA) where: Base-Base interactions energy: -129.275 where: short stacking energy: -59.364 Base-Backbone interact. energy: -0.037 local terms energy: -91.972820 where: bonds (distance) C4'-P energy: -28.171 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -14.124 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -7.336 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: 2 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -541.464054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.464054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.464054 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -156.818 Base-Backbone interact. energy: -0.849 local terms energy: -159.999892 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -30.220 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -22.413 tors. eta vs tors. theta energy: -44.003 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: 2, replica: 6 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -514.636918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.636918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.636918 (E_RNA) where: Base-Base interactions energy: -351.849 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.034 local terms energy: -162.754536 where: bonds (distance) C4'-P energy: -28.014 bonds (distance) P-C4' energy: -30.681 flat angles C4'-P-C4' energy: -33.303 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -43.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -496.892927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.892927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.892927 (E_RNA) where: Base-Base interactions energy: -340.612 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.262 local terms energy: -156.018909 where: bonds (distance) C4'-P energy: -32.595 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.860 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -42.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -466.095760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.095760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.095760 (E_RNA) where: Base-Base interactions energy: -308.704 where: short stacking energy: -155.011 Base-Backbone interact. energy: -0.543 local terms energy: -156.848503 where: bonds (distance) C4'-P energy: -24.320 bonds (distance) P-C4' energy: -30.430 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -45.554 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: 5, replica: 8 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -417.970256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.970256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.970256 (E_RNA) where: Base-Base interactions energy: -279.656 where: short stacking energy: -141.798 Base-Backbone interact. energy: 0.387 local terms energy: -138.700940 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -34.249 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -400.747692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.747692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.747692 (E_RNA) where: Base-Base interactions energy: -267.772 where: short stacking energy: -129.260 Base-Backbone interact. energy: 0.320 local terms energy: -133.295672 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -27.652 flat angles C4'-P-C4' energy: -30.956 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -373.054469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.054469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.054469 (E_RNA) where: Base-Base interactions energy: -250.554 where: short stacking energy: -116.481 Base-Backbone interact. energy: 0.998 local terms energy: -123.498483 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -13.855 tors. eta vs tors. theta energy: -28.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -347.763477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.763477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.763477 (E_RNA) where: Base-Base interactions energy: -222.086 where: short stacking energy: -117.687 Base-Backbone interact. energy: -0.779 local terms energy: -124.898396 where: bonds (distance) C4'-P energy: -31.457 bonds (distance) P-C4' energy: -18.122 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -19.373 tors. eta vs tors. theta energy: -27.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -294.868701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.868701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.868701 (E_RNA) where: Base-Base interactions energy: -188.769 where: short stacking energy: -76.958 Base-Backbone interact. energy: 0.966 local terms energy: -107.065403 where: bonds (distance) C4'-P energy: -22.190 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -25.514 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -17.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -233.872995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.872995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.872995 (E_RNA) where: Base-Base interactions energy: -137.028 where: short stacking energy: -84.034 Base-Backbone interact. energy: -0.009 local terms energy: -96.836183 where: bonds (distance) C4'-P energy: -20.986 bonds (distance) P-C4' energy: -22.491 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -14.442 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: 1, replica: 2 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -535.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819831 (E_RNA) where: Base-Base interactions energy: -368.928 where: short stacking energy: -147.298 Base-Backbone interact. energy: -1.128 local terms energy: -165.764291 where: bonds (distance) C4'-P energy: -32.825 bonds (distance) P-C4' energy: -33.616 flat angles C4'-P-C4' energy: -35.607 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -40.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -513.629872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.629872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.629872 (E_RNA) where: Base-Base interactions energy: -352.410 where: short stacking energy: -152.874 Base-Backbone interact. energy: -0.330 local terms energy: -160.889734 where: bonds (distance) C4'-P energy: -29.805 bonds (distance) P-C4' energy: -32.018 flat angles C4'-P-C4' energy: -33.300 flat angles P-C4'-P energy: -19.161 tors. eta vs tors. theta energy: -46.606 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: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -483.359123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.359123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.359123 (E_RNA) where: Base-Base interactions energy: -336.325 where: short stacking energy: -147.162 Base-Backbone interact. energy: -0.517 local terms energy: -146.516582 where: bonds (distance) C4'-P energy: -23.812 bonds (distance) P-C4' energy: -21.071 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -44.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -442.779123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.779123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.779123 (E_RNA) where: Base-Base interactions energy: -302.116 where: short stacking energy: -125.843 Base-Backbone interact. energy: -0.350 local terms energy: -140.312281 where: bonds (distance) C4'-P energy: -20.177 bonds (distance) P-C4' energy: -30.807 flat angles C4'-P-C4' energy: -27.704 flat angles P-C4'-P energy: -22.058 tors. eta vs tors. theta energy: -39.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -409.558033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.558033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.558033 (E_RNA) where: Base-Base interactions energy: -277.882 where: short stacking energy: -124.851 Base-Backbone interact. energy: -0.852 local terms energy: -130.824787 where: bonds (distance) C4'-P energy: -25.152 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.526 tors. eta vs tors. theta energy: -34.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -408.162893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.162893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.162893 (E_RNA) where: Base-Base interactions energy: -262.391 where: short stacking energy: -132.544 Base-Backbone interact. energy: -0.145 local terms energy: -145.626037 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -33.965 flat angles C4'-P-C4' energy: -29.349 flat angles P-C4'-P energy: -20.103 tors. eta vs tors. theta energy: -40.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -336.304775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.304775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.304775 (E_RNA) where: Base-Base interactions energy: -207.416 where: short stacking energy: -96.660 Base-Backbone interact. energy: -0.874 local terms energy: -128.014924 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -28.797 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -357.653653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.653653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.653653 (E_RNA) where: Base-Base interactions energy: -236.427 where: short stacking energy: -107.734 Base-Backbone interact. energy: -0.050 local terms energy: -121.176108 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.399 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -10.068 tors. eta vs tors. theta energy: -26.983 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: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -332.735055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.735055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.735055 (E_RNA) where: Base-Base interactions energy: -210.356 where: short stacking energy: -103.902 Base-Backbone interact. energy: 2.170 local terms energy: -124.549360 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -29.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -233.273868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.273868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.273868 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -68.831 Base-Backbone interact. energy: -0.245 local terms energy: -101.314548 where: bonds (distance) C4'-P energy: -31.629 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -17.607 flat angles P-C4'-P energy: -11.787 tors. eta vs tors. theta energy: -10.585 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: 2 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -532.298279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.298279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.298279 (E_RNA) where: Base-Base interactions energy: -376.755 where: short stacking energy: -145.344 Base-Backbone interact. energy: -0.416 local terms energy: -155.127082 where: bonds (distance) C4'-P energy: -26.091 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -25.774 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: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -521.531327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.531327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.531327 (E_RNA) where: Base-Base interactions energy: -357.635 where: short stacking energy: -161.773 Base-Backbone interact. energy: -0.869 local terms energy: -163.027445 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -33.208 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -45.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -504.454026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.454026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.454026 (E_RNA) where: Base-Base interactions energy: -348.686 where: short stacking energy: -159.139 Base-Backbone interact. energy: -0.587 local terms energy: -155.181801 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -45.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -481.273287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273287 (E_RNA) where: Base-Base interactions energy: -312.385 where: short stacking energy: -152.846 Base-Backbone interact. energy: -0.017 local terms energy: -168.871528 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -33.200 flat angles C4'-P-C4' energy: -36.236 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -408.082998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.082998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.082998 (E_RNA) where: Base-Base interactions energy: -277.325 where: short stacking energy: -127.738 Base-Backbone interact. energy: -0.393 local terms energy: -130.365169 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -28.061 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -22.693 tors. eta vs tors. theta energy: -31.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -390.933798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.933798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.933798 (E_RNA) where: Base-Base interactions energy: -260.010 where: short stacking energy: -129.254 Base-Backbone interact. energy: -0.144 local terms energy: -130.779837 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -355.653646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.653646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.653646 (E_RNA) where: Base-Base interactions energy: -228.306 where: short stacking energy: -108.069 Base-Backbone interact. energy: 0.245 local terms energy: -127.592184 where: bonds (distance) C4'-P energy: -26.042 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -30.152 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -331.746893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.746893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.746893 (E_RNA) where: Base-Base interactions energy: -218.694 where: short stacking energy: -111.459 Base-Backbone interact. energy: -0.915 local terms energy: -112.137804 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -26.100 flat angles P-C4'-P energy: -15.003 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -338.735693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.735693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.735693 (E_RNA) where: Base-Base interactions energy: -214.156 where: short stacking energy: -118.966 Base-Backbone interact. energy: -0.663 local terms energy: -123.917009 where: bonds (distance) C4'-P energy: -29.658 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -22.171 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -27.841 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: 9 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -241.067408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.067408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.067408 (E_RNA) where: Base-Base interactions energy: -143.180 where: short stacking energy: -73.698 Base-Backbone interact. energy: -0.308 local terms energy: -97.579594 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -23.915 flat angles C4'-P-C4' energy: -21.964 flat angles P-C4'-P energy: -12.690 tors. eta vs tors. theta energy: -13.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -533.306187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.306187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.306187 (E_RNA) where: Base-Base interactions energy: -377.622 where: short stacking energy: -155.141 Base-Backbone interact. energy: -0.838 local terms energy: -154.846133 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -22.169 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: 302 Temperature: 0.950000 Total energy: -522.676409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.676409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.676409 (E_RNA) where: Base-Base interactions energy: -368.450 where: short stacking energy: -150.533 Base-Backbone interact. energy: -1.273 local terms energy: -152.953209 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.883 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -44.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -489.872991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.872991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.872991 (E_RNA) where: Base-Base interactions energy: -329.154 where: short stacking energy: -174.898 Base-Backbone interact. energy: -0.004 local terms energy: -160.715567 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -31.577 flat angles P-C4'-P energy: -20.731 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -482.466628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.466628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466628 (E_RNA) where: Base-Base interactions energy: -333.738 where: short stacking energy: -153.055 Base-Backbone interact. energy: -0.334 local terms energy: -148.394649 where: bonds (distance) C4'-P energy: -29.326 bonds (distance) P-C4' energy: -25.753 flat angles C4'-P-C4' energy: -35.856 flat angles P-C4'-P energy: -17.432 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: 5, replica: 8 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -402.748634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.748634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.748634 (E_RNA) where: Base-Base interactions energy: -277.282 where: short stacking energy: -113.548 Base-Backbone interact. energy: -0.880 local terms energy: -124.586201 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -29.512 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -30.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -401.352430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.352430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.352430 (E_RNA) where: Base-Base interactions energy: -269.107 where: short stacking energy: -131.636 Base-Backbone interact. energy: -0.729 local terms energy: -131.516472 where: bonds (distance) C4'-P energy: -26.861 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -31.283 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -31.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -379.456934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.456934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.456934 (E_RNA) where: Base-Base interactions energy: -249.420 where: short stacking energy: -117.027 Base-Backbone interact. energy: -0.565 local terms energy: -129.472205 where: bonds (distance) C4'-P energy: -24.800 bonds (distance) P-C4' energy: -24.026 flat angles C4'-P-C4' energy: -31.197 flat angles P-C4'-P energy: -19.338 tors. eta vs tors. theta energy: -30.111 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -330.335464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.335464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.335464 (E_RNA) where: Base-Base interactions energy: -202.018 where: short stacking energy: -107.832 Base-Backbone interact. energy: 0.446 local terms energy: -128.764171 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -23.248 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -25.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -332.851482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.851482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.851482 (E_RNA) where: Base-Base interactions energy: -228.995 where: short stacking energy: -110.442 Base-Backbone interact. energy: -2.327 local terms energy: -101.529252 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -21.823 flat angles P-C4'-P energy: -7.601 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: 10, replica: 9 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -229.063847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.063847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.063847 (E_RNA) where: Base-Base interactions energy: -128.872 where: short stacking energy: -71.812 Base-Backbone interact. energy: 2.129 local terms energy: -102.321396 where: bonds (distance) C4'-P energy: -20.404 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -22.549 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -9.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -532.663985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.663985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.663985 (E_RNA) where: Base-Base interactions energy: -373.720 where: short stacking energy: -157.805 Base-Backbone interact. energy: -1.348 local terms energy: -157.595693 where: bonds (distance) C4'-P energy: -26.530 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -47.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -527.778791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.778791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.778791 (E_RNA) where: Base-Base interactions energy: -362.078 where: short stacking energy: -156.475 Base-Backbone interact. energy: -0.250 local terms energy: -165.451239 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -34.365 flat angles P-C4'-P energy: -22.003 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: 3, replica: 7 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -487.820671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.820671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.820671 (E_RNA) where: Base-Base interactions energy: -329.344 where: short stacking energy: -170.720 Base-Backbone interact. energy: -0.123 local terms energy: -158.354126 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -27.444 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -21.504 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -492.180139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.180139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.180139 (E_RNA) where: Base-Base interactions energy: -335.010 where: short stacking energy: -149.460 Base-Backbone interact. energy: -0.634 local terms energy: -156.536088 where: bonds (distance) C4'-P energy: -31.130 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -31.490 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: -39.387 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: 8 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -418.726489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.726489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.726489 (E_RNA) where: Base-Base interactions energy: -272.040 where: short stacking energy: -130.888 Base-Backbone interact. energy: -0.027 local terms energy: -146.659812 where: bonds (distance) C4'-P energy: -27.757 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -32.304 flat angles P-C4'-P energy: -21.420 tors. eta vs tors. theta energy: -34.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -396.449175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.449175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.449175 (E_RNA) where: Base-Base interactions energy: -262.060 where: short stacking energy: -122.459 Base-Backbone interact. energy: -0.459 local terms energy: -133.930425 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -29.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -399.642192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.642192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.642192 (E_RNA) where: Base-Base interactions energy: -263.135 where: short stacking energy: -119.952 Base-Backbone interact. energy: -0.382 local terms energy: -136.125984 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -16.509 tors. eta vs tors. theta energy: -33.656 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: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -345.952910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.952910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.952910 (E_RNA) where: Base-Base interactions energy: -212.823 where: short stacking energy: -105.548 Base-Backbone interact. energy: -0.110 local terms energy: -133.019984 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -16.837 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: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -342.827165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.827165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.827165 (E_RNA) where: Base-Base interactions energy: -231.812 where: short stacking energy: -104.604 Base-Backbone interact. energy: -0.498 local terms energy: -110.516824 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.976 flat angles C4'-P-C4' energy: -26.093 flat angles P-C4'-P energy: -18.772 tors. eta vs tors. theta energy: -22.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -207.182044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.182044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.182044 (E_RNA) where: Base-Base interactions energy: -111.801 where: short stacking energy: -59.338 Base-Backbone interact. energy: 0.468 local terms energy: -95.849021 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -23.595 flat angles P-C4'-P energy: -11.312 tors. eta vs tors. theta energy: -5.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -533.865785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.865785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.865785 (E_RNA) where: Base-Base interactions energy: -374.446 where: short stacking energy: -163.615 Base-Backbone interact. energy: -0.232 local terms energy: -159.187955 where: bonds (distance) C4'-P energy: -30.608 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -42.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -544.741650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.741650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.741650 (E_RNA) where: Base-Base interactions energy: -375.491 where: short stacking energy: -163.429 Base-Backbone interact. energy: -1.186 local terms energy: -168.064683 where: bonds (distance) C4'-P energy: -29.419 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -48.540 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: 3, replica: 6 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -488.039296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.039296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.039296 (E_RNA) where: Base-Base interactions energy: -335.619 where: short stacking energy: -143.341 Base-Backbone interact. energy: -0.431 local terms energy: -151.988704 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -43.081 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: 7 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -460.694736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.694736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.694736 (E_RNA) where: Base-Base interactions energy: -320.076 where: short stacking energy: -157.028 Base-Backbone interact. energy: -0.418 local terms energy: -140.201216 where: bonds (distance) C4'-P energy: -18.974 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -395.397947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.397947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.397947 (E_RNA) where: Base-Base interactions energy: -257.867 where: short stacking energy: -128.654 Base-Backbone interact. energy: -0.485 local terms energy: -137.046231 where: bonds (distance) C4'-P energy: -27.432 bonds (distance) P-C4' energy: -30.686 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -13.727 tors. eta vs tors. theta energy: -33.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -378.498840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.498840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.498840 (E_RNA) where: Base-Base interactions energy: -246.171 where: short stacking energy: -116.891 Base-Backbone interact. energy: -0.154 local terms energy: -132.173654 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -16.592 tors. eta vs tors. theta energy: -26.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -403.490466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.490466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.490466 (E_RNA) where: Base-Base interactions energy: -272.539 where: short stacking energy: -121.786 Base-Backbone interact. energy: -0.386 local terms energy: -130.565632 where: bonds (distance) C4'-P energy: -20.694 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -15.298 tors. eta vs tors. theta energy: -31.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -327.813417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.813417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.813417 (E_RNA) where: Base-Base interactions energy: -210.684 where: short stacking energy: -102.710 Base-Backbone interact. energy: 1.739 local terms energy: -118.868039 where: bonds (distance) C4'-P energy: -23.102 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -22.807 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -26.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -326.412526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.412526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.412526 (E_RNA) where: Base-Base interactions energy: -199.730 where: short stacking energy: -95.964 Base-Backbone interact. energy: 0.241 local terms energy: -126.923738 where: bonds (distance) C4'-P energy: -26.028 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -19.980 flat angles P-C4'-P energy: -24.268 tors. eta vs tors. theta energy: -24.688 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -220.923440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.923440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.923440 (E_RNA) where: Base-Base interactions energy: -120.146 where: short stacking energy: -65.013 Base-Backbone interact. energy: -0.539 local terms energy: -100.238343 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -33.635 flat angles C4'-P-C4' energy: -23.003 flat angles P-C4'-P energy: -12.183 tors. eta vs tors. theta energy: -2.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -537.708377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708377 (E_RNA) where: Base-Base interactions energy: -371.704 where: short stacking energy: -161.411 Base-Backbone interact. energy: -0.207 local terms energy: -165.796917 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -35.357 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -45.036 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: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -510.163336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.163336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.163336 (E_RNA) where: Base-Base interactions energy: -357.782 where: short stacking energy: -151.300 Base-Backbone interact. energy: -0.727 local terms energy: -151.654285 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -43.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -482.270793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.270793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.270793 (E_RNA) where: Base-Base interactions energy: -341.783 where: short stacking energy: -144.899 Base-Backbone interact. energy: -0.110 local terms energy: -140.378246 where: bonds (distance) C4'-P energy: -24.223 bonds (distance) P-C4' energy: -25.542 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.110 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: 4, replica: 7 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -458.332701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.332701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.332701 (E_RNA) where: Base-Base interactions energy: -307.169 where: short stacking energy: -153.104 Base-Backbone interact. energy: -0.102 local terms energy: -151.061980 where: bonds (distance) C4'-P energy: -28.521 bonds (distance) P-C4' energy: -29.132 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -36.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -404.452909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.452909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.452909 (E_RNA) where: Base-Base interactions energy: -263.700 where: short stacking energy: -127.720 Base-Backbone interact. energy: -0.073 local terms energy: -140.680222 where: bonds (distance) C4'-P energy: -29.162 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -29.444 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -34.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -407.309041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.309041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.309041 (E_RNA) where: Base-Base interactions energy: -269.461 where: short stacking energy: -120.616 Base-Backbone interact. energy: -0.232 local terms energy: -137.615862 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -18.623 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: 7, replica: 10 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -375.440253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.440253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.440253 (E_RNA) where: Base-Base interactions energy: -244.795 where: short stacking energy: -124.330 Base-Backbone interact. energy: -0.245 local terms energy: -130.400791 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -22.357 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -33.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -332.429868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.429868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.429868 (E_RNA) where: Base-Base interactions energy: -212.587 where: short stacking energy: -108.386 Base-Backbone interact. energy: -0.052 local terms energy: -119.790957 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -23.856 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -26.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -324.245065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.245065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.245065 (E_RNA) where: Base-Base interactions energy: -209.982 where: short stacking energy: -99.188 Base-Backbone interact. energy: -0.205 local terms energy: -114.058606 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -22.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -208.233269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.233269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.233269 (E_RNA) where: Base-Base interactions energy: -114.525 where: short stacking energy: -59.578 Base-Backbone interact. energy: -1.130 local terms energy: -92.578274 where: bonds (distance) C4'-P energy: -22.393 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -26.859 flat angles P-C4'-P energy: -6.740 tors. eta vs tors. theta energy: -8.437 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -530.526783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.526783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.526783 (E_RNA) where: Base-Base interactions energy: -367.315 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.420 local terms energy: -162.791880 where: bonds (distance) C4'-P energy: -32.971 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.673 flat angles P-C4'-P energy: -25.434 tors. eta vs tors. theta energy: -43.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -525.635925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.635925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.635925 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -155.077 Base-Backbone interact. energy: -1.282 local terms energy: -153.952772 where: bonds (distance) C4'-P energy: -28.996 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -23.930 tors. eta vs tors. theta energy: -44.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -498.748743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.748743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.748743 (E_RNA) where: Base-Base interactions energy: -345.551 where: short stacking energy: -147.295 Base-Backbone interact. energy: -1.121 local terms energy: -152.076657 where: bonds (distance) C4'-P energy: -28.529 bonds (distance) P-C4' energy: -25.366 flat angles C4'-P-C4' energy: -35.175 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -459.507860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.507860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.507860 (E_RNA) where: Base-Base interactions energy: -313.761 where: short stacking energy: -150.974 Base-Backbone interact. energy: -0.479 local terms energy: -145.267787 where: bonds (distance) C4'-P energy: -26.124 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -32.532 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -417.503285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.503285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.503285 (E_RNA) where: Base-Base interactions energy: -284.529 where: short stacking energy: -124.867 Base-Backbone interact. energy: -0.026 local terms energy: -132.948267 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -30.819 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -9.022 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -388.988119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.988119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.988119 (E_RNA) where: Base-Base interactions energy: -266.067 where: short stacking energy: -116.793 Base-Backbone interact. energy: -0.070 local terms energy: -122.851320 where: bonds (distance) C4'-P energy: -26.663 bonds (distance) P-C4' energy: -22.127 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -23.486 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: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -359.128291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.128291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.128291 (E_RNA) where: Base-Base interactions energy: -237.943 where: short stacking energy: -110.270 Base-Backbone interact. energy: -0.203 local terms energy: -120.982487 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -23.015 flat angles P-C4'-P energy: -18.580 tors. eta vs tors. theta energy: -28.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -332.200912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.200912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.200912 (E_RNA) where: Base-Base interactions energy: -210.405 where: short stacking energy: -100.338 Base-Backbone interact. energy: 0.047 local terms energy: -121.843542 where: bonds (distance) C4'-P energy: -22.064 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -19.645 tors. eta vs tors. theta energy: -26.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -316.860739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.860739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.860739 (E_RNA) where: Base-Base interactions energy: -191.069 where: short stacking energy: -95.479 Base-Backbone interact. energy: -0.687 local terms energy: -125.105455 where: bonds (distance) C4'-P energy: -27.802 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -27.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -226.274807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.274807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.274807 (E_RNA) where: Base-Base interactions energy: -122.614 where: short stacking energy: -59.894 Base-Backbone interact. energy: -1.540 local terms energy: -102.120516 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -27.810 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -7.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -527.753453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.753453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.753453 (E_RNA) where: Base-Base interactions energy: -372.235 where: short stacking energy: -161.726 Base-Backbone interact. energy: -0.532 local terms energy: -154.986741 where: bonds (distance) C4'-P energy: -29.634 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -34.243 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -40.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -524.708474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.708474 (E_RNA) where: Base-Base interactions energy: -362.716 where: short stacking energy: -151.659 Base-Backbone interact. energy: -0.387 local terms energy: -161.605401 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -34.004 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -20.211 tors. eta vs tors. theta energy: -44.892 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: 6 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -494.886348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.886348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.886348 (E_RNA) where: Base-Base interactions energy: -348.851 where: short stacking energy: -142.574 Base-Backbone interact. energy: -0.183 local terms energy: -145.851925 where: bonds (distance) C4'-P energy: -27.154 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -41.586 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: 7 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -467.246009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.246009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.246009 (E_RNA) where: Base-Base interactions energy: -313.511 where: short stacking energy: -158.115 Base-Backbone interact. energy: -0.315 local terms energy: -153.419615 where: bonds (distance) C4'-P energy: -25.414 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.852 flat angles P-C4'-P energy: -23.496 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: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -422.138681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.138681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.138681 (E_RNA) where: Base-Base interactions energy: -290.678 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.037 local terms energy: -131.423604 where: bonds (distance) C4'-P energy: -18.109 bonds (distance) P-C4' energy: -30.189 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -392.531944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.531944 (E_RNA) where: Base-Base interactions energy: -264.044 where: short stacking energy: -137.872 Base-Backbone interact. energy: 0.352 local terms energy: -128.840570 where: bonds (distance) C4'-P energy: -19.102 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.216 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: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -365.489874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.489874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.489874 (E_RNA) where: Base-Base interactions energy: -235.563 where: short stacking energy: -107.989 Base-Backbone interact. energy: -0.072 local terms energy: -129.855029 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -18.825 tors. eta vs tors. theta energy: -26.122 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: 307 Temperature: 1.250000 Total energy: -338.242245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.242245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.242245 (E_RNA) where: Base-Base interactions energy: -218.334 where: short stacking energy: -117.015 Base-Backbone interact. energy: -0.159 local terms energy: -119.749296 where: bonds (distance) C4'-P energy: -26.237 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -19.930 flat angles P-C4'-P energy: -18.981 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -342.041972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.041972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.041972 (E_RNA) where: Base-Base interactions energy: -224.027 where: short stacking energy: -106.566 Base-Backbone interact. energy: -0.281 local terms energy: -117.734154 where: bonds (distance) C4'-P energy: -17.418 bonds (distance) P-C4' energy: -32.523 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -25.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -218.417729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.417729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.417729 (E_RNA) where: Base-Base interactions energy: -118.167 where: short stacking energy: -57.185 Base-Backbone interact. energy: 0.142 local terms energy: -100.393641 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.769 flat angles P-C4'-P energy: -13.056 tors. eta vs tors. theta energy: -4.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -530.311539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.311539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.311539 (E_RNA) where: Base-Base interactions energy: -373.443 where: short stacking energy: -157.450 Base-Backbone interact. energy: -1.192 local terms energy: -155.676412 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -537.322431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.322431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.322431 (E_RNA) where: Base-Base interactions energy: -389.360 where: short stacking energy: -166.627 Base-Backbone interact. energy: -0.193 local terms energy: -147.768759 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -44.378 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: 6 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -497.647313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.647313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.647313 (E_RNA) where: Base-Base interactions energy: -341.033 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.699 local terms energy: -155.915433 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -24.232 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: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -459.234700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.234700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.234700 (E_RNA) where: Base-Base interactions energy: -300.857 where: short stacking energy: -145.553 Base-Backbone interact. energy: 0.358 local terms energy: -158.734982 where: bonds (distance) C4'-P energy: -30.834 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -46.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -421.835805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.835805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.835805 (E_RNA) where: Base-Base interactions energy: -272.897 where: short stacking energy: -130.500 Base-Backbone interact. energy: -0.006 local terms energy: -148.933127 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -36.454 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: 6, replica: 8 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -388.424147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.424147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.424147 (E_RNA) where: Base-Base interactions energy: -257.675 where: short stacking energy: -124.436 Base-Backbone interact. energy: -0.005 local terms energy: -130.745048 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -33.147 flat angles P-C4'-P energy: -13.648 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -369.095384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.095384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.095384 (E_RNA) where: Base-Base interactions energy: -242.745 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.030 local terms energy: -126.320797 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -25.147 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -29.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -330.318833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.318833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.318833 (E_RNA) where: Base-Base interactions energy: -216.184 where: short stacking energy: -85.543 Base-Backbone interact. energy: 0.210 local terms energy: -114.344720 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -21.500 flat angles C4'-P-C4' energy: -25.373 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -16.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -252.329743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.329743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.329743 (E_RNA) where: Base-Base interactions energy: -158.609 where: short stacking energy: -75.266 Base-Backbone interact. energy: -0.919 local terms energy: -92.801346 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -7.768 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: 308 Temperature: 1.350000 Total energy: -287.335648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.335648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.335648 (E_RNA) where: Base-Base interactions energy: -178.410 where: short stacking energy: -78.472 Base-Backbone interact. energy: 0.153 local terms energy: -109.078701 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -26.946 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -14.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -535.751960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.751960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.751960 (E_RNA) where: Base-Base interactions energy: -374.631 where: short stacking energy: -165.498 Base-Backbone interact. energy: -0.990 local terms energy: -160.131407 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -33.185 flat angles P-C4'-P energy: -23.954 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -522.499231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.499231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.499231 (E_RNA) where: Base-Base interactions energy: -373.952 where: short stacking energy: -160.909 Base-Backbone interact. energy: -0.188 local terms energy: -148.359506 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -29.848 flat angles P-C4'-P energy: -22.788 tors. eta vs tors. theta energy: -42.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -493.993566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.993566 (E_RNA) where: Base-Base interactions energy: -347.023 where: short stacking energy: -141.906 Base-Backbone interact. energy: -1.245 local terms energy: -145.725065 where: bonds (distance) C4'-P energy: -30.359 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -19.473 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -466.871877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.871877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.871877 (E_RNA) where: Base-Base interactions energy: -302.431 where: short stacking energy: -147.402 Base-Backbone interact. energy: -0.210 local terms energy: -164.231123 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -30.713 flat angles C4'-P-C4' energy: -30.903 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: -45.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -417.755293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.755293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.755293 (E_RNA) where: Base-Base interactions energy: -279.209 where: short stacking energy: -141.359 Base-Backbone interact. energy: 1.011 local terms energy: -139.558026 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -26.516 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -36.058 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: 8 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -400.190300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.190300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.190300 (E_RNA) where: Base-Base interactions energy: -271.132 where: short stacking energy: -133.714 Base-Backbone interact. energy: -0.276 local terms energy: -128.781463 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.093 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -11.924 tors. eta vs tors. theta energy: -32.780 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -366.829735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.829735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829735 (E_RNA) where: Base-Base interactions energy: -248.769 where: short stacking energy: -113.531 Base-Backbone interact. energy: -0.868 local terms energy: -117.193079 where: bonds (distance) C4'-P energy: -24.242 bonds (distance) P-C4' energy: -26.274 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -13.050 tors. eta vs tors. theta energy: -24.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -380.638668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.638668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.638668 (E_RNA) where: Base-Base interactions energy: -246.692 where: short stacking energy: -107.928 Base-Backbone interact. energy: -0.426 local terms energy: -133.520831 where: bonds (distance) C4'-P energy: -33.176 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -23.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -255.369728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.369728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.369728 (E_RNA) where: Base-Base interactions energy: -161.646 where: short stacking energy: -76.734 Base-Backbone interact. energy: -0.692 local terms energy: -93.031871 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -24.490 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -7.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -292.644755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.644755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.644755 (E_RNA) where: Base-Base interactions energy: -180.172 where: short stacking energy: -85.148 Base-Backbone interact. energy: -0.459 local terms energy: -112.013290 where: bonds (distance) C4'-P energy: -26.338 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -15.779 tors. eta vs tors. theta energy: -23.956 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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -539.574406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.574406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.574406 (E_RNA) where: Base-Base interactions energy: -379.995 where: short stacking energy: -170.024 Base-Backbone interact. energy: -0.336 local terms energy: -159.242962 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -29.571 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -45.876 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: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -524.359195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.359195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.359195 (E_RNA) where: Base-Base interactions energy: -362.158 where: short stacking energy: -150.517 Base-Backbone interact. energy: -0.475 local terms energy: -161.726798 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -42.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -477.800584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.800584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.800584 (E_RNA) where: Base-Base interactions energy: -315.568 where: short stacking energy: -158.136 Base-Backbone interact. energy: -0.022 local terms energy: -162.210753 where: bonds (distance) C4'-P energy: -31.164 bonds (distance) P-C4' energy: -30.058 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -44.900 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: 6 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -489.499838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.499838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.499838 (E_RNA) where: Base-Base interactions energy: -343.499 where: short stacking energy: -142.536 Base-Backbone interact. energy: -0.664 local terms energy: -145.336002 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -33.487 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -35.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -438.998707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.998707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.998707 (E_RNA) where: Base-Base interactions energy: -284.130 where: short stacking energy: -138.671 Base-Backbone interact. energy: -0.034 local terms energy: -154.835013 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -32.397 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -41.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -394.635319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.635319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.635319 (E_RNA) where: Base-Base interactions energy: -266.620 where: short stacking energy: -121.647 Base-Backbone interact. energy: -0.322 local terms energy: -127.693575 where: bonds (distance) C4'-P energy: -26.394 bonds (distance) P-C4' energy: -23.787 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -30.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -356.826224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.826224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.826224 (E_RNA) where: Base-Base interactions energy: -232.066 where: short stacking energy: -114.463 Base-Backbone interact. energy: -1.043 local terms energy: -123.717026 where: bonds (distance) C4'-P energy: -20.778 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -27.174 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -29.464 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: 8, replica: 10 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -352.867201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.867201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.867201 (E_RNA) where: Base-Base interactions energy: -228.094 where: short stacking energy: -112.609 Base-Backbone interact. energy: -0.872 local terms energy: -123.900726 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -28.844 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -25.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -304.609179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.609179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.609179 (E_RNA) where: Base-Base interactions energy: -186.473 where: short stacking energy: -101.673 Base-Backbone interact. energy: -0.278 local terms energy: -117.858150 where: bonds (distance) C4'-P energy: -27.847 bonds (distance) P-C4' energy: -24.994 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.017 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -277.030312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.030312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.030312 (E_RNA) where: Base-Base interactions energy: -179.510 where: short stacking energy: -93.775 Base-Backbone interact. energy: -0.349 local terms energy: -97.171078 where: bonds (distance) C4'-P energy: -17.283 bonds (distance) P-C4' energy: -23.381 flat angles C4'-P-C4' energy: -21.984 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -15.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -537.813256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.813256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.813256 (E_RNA) where: Base-Base interactions energy: -370.525 where: short stacking energy: -155.190 Base-Backbone interact. energy: -1.313 local terms energy: -165.975609 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -29.799 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -24.664 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -521.970463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.970463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.970463 (E_RNA) where: Base-Base interactions energy: -372.089 where: short stacking energy: -149.855 Base-Backbone interact. energy: -0.929 local terms energy: -148.952724 where: bonds (distance) C4'-P energy: -30.349 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -26.854 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -38.945 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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -483.997914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997914 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -165.029 Base-Backbone interact. energy: -0.017 local terms energy: -148.397948 where: bonds (distance) C4'-P energy: -32.037 bonds (distance) P-C4' energy: -22.158 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -20.278 tors. eta vs tors. theta energy: -45.585 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: 6 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -481.169571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.169571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.169571 (E_RNA) where: Base-Base interactions energy: -330.765 where: short stacking energy: -139.567 Base-Backbone interact. energy: -0.382 local terms energy: -150.022682 where: bonds (distance) C4'-P energy: -26.824 bonds (distance) P-C4' energy: -33.757 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -34.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -427.905728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.905728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.905728 (E_RNA) where: Base-Base interactions energy: -279.129 where: short stacking energy: -124.791 Base-Backbone interact. energy: -0.065 local terms energy: -148.711717 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -407.107454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.107454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.107454 (E_RNA) where: Base-Base interactions energy: -270.596 where: short stacking energy: -130.982 Base-Backbone interact. energy: -0.470 local terms energy: -136.041679 where: bonds (distance) C4'-P energy: -29.851 bonds (distance) P-C4' energy: -35.165 flat angles C4'-P-C4' energy: -26.908 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -27.489 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: 5 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -363.234104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.234104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234104 (E_RNA) where: Base-Base interactions energy: -230.089 where: short stacking energy: -115.347 Base-Backbone interact. energy: 0.645 local terms energy: -133.789845 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -28.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -363.062654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.062654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.062654 (E_RNA) where: Base-Base interactions energy: -242.918 where: short stacking energy: -111.966 Base-Backbone interact. energy: -0.267 local terms energy: -119.877329 where: bonds (distance) C4'-P energy: -25.669 bonds (distance) P-C4' energy: -28.951 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.489 tors. eta vs tors. theta energy: -25.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -320.943329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.943329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.943329 (E_RNA) where: Base-Base interactions energy: -214.841 where: short stacking energy: -95.936 Base-Backbone interact. energy: -0.462 local terms energy: -105.640935 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -20.558 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -15.784 tors. eta vs tors. theta energy: -23.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -278.524802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.524802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.524802 (E_RNA) where: Base-Base interactions energy: -175.410 where: short stacking energy: -95.675 Base-Backbone interact. energy: -0.896 local terms energy: -102.219302 where: bonds (distance) C4'-P energy: -19.366 bonds (distance) P-C4' energy: -26.356 flat angles C4'-P-C4' energy: -27.512 flat angles P-C4'-P energy: -17.343 tors. eta vs tors. theta energy: -11.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -531.306259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.306259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.306259 (E_RNA) where: Base-Base interactions energy: -368.725 where: short stacking energy: -156.395 Base-Backbone interact. energy: -0.166 local terms energy: -162.414769 where: bonds (distance) C4'-P energy: -31.333 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -32.339 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -46.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -513.171585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.171585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.171585 (E_RNA) where: Base-Base interactions energy: -356.233 where: short stacking energy: -148.846 Base-Backbone interact. energy: -0.414 local terms energy: -156.523946 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -21.806 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -507.020540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.020540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.020540 (E_RNA) where: Base-Base interactions energy: -356.502 where: short stacking energy: -151.499 Base-Backbone interact. energy: -0.178 local terms energy: -150.340394 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -32.497 flat angles C4'-P-C4' energy: -31.040 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -42.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -469.225376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.225376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.225376 (E_RNA) where: Base-Base interactions energy: -316.732 where: short stacking energy: -152.029 Base-Backbone interact. energy: -0.430 local terms energy: -152.063905 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -28.915 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -43.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -409.854017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.854017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.854017 (E_RNA) where: Base-Base interactions energy: -274.146 where: short stacking energy: -123.832 Base-Backbone interact. energy: -0.181 local terms energy: -135.526747 where: bonds (distance) C4'-P energy: -23.427 bonds (distance) P-C4' energy: -24.818 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -34.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -401.359698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.359698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.359698 (E_RNA) where: Base-Base interactions energy: -262.744 where: short stacking energy: -131.558 Base-Backbone interact. energy: -0.458 local terms energy: -138.158323 where: bonds (distance) C4'-P energy: -22.734 bonds (distance) P-C4' energy: -31.067 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -33.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -399.163882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.163882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.163882 (E_RNA) where: Base-Base interactions energy: -258.827 where: short stacking energy: -128.608 Base-Backbone interact. energy: -0.026 local terms energy: -140.311156 where: bonds (distance) C4'-P energy: -24.397 bonds (distance) P-C4' energy: -26.279 flat angles C4'-P-C4' energy: -33.831 flat angles P-C4'-P energy: -18.812 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: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -341.004385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.004385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.004385 (E_RNA) where: Base-Base interactions energy: -215.086 where: short stacking energy: -100.015 Base-Backbone interact. energy: -0.284 local terms energy: -125.634031 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -25.403 flat angles C4'-P-C4' energy: -31.427 flat angles P-C4'-P energy: -16.283 tors. eta vs tors. theta energy: -24.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -349.154360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.154360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.154360 (E_RNA) where: Base-Base interactions energy: -238.785 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.504 local terms energy: -109.865025 where: bonds (distance) C4'-P energy: -24.186 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -12.337 tors. eta vs tors. theta energy: -24.896 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: 1 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -274.338354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.338354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.338354 (E_RNA) where: Base-Base interactions energy: -172.160 where: short stacking energy: -98.747 Base-Backbone interact. energy: -0.009 local terms energy: -102.168781 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -16.209 tors. eta vs tors. theta energy: -20.967 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: 3 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -539.905597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.905597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.905597 (E_RNA) where: Base-Base interactions energy: -379.426 where: short stacking energy: -161.527 Base-Backbone interact. energy: -0.363 local terms energy: -160.117087 where: bonds (distance) C4'-P energy: -28.493 bonds (distance) P-C4' energy: -30.349 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -45.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -510.591561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.591561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.591561 (E_RNA) where: Base-Base interactions energy: -351.252 where: short stacking energy: -156.743 Base-Backbone interact. energy: -0.170 local terms energy: -159.169335 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -27.331 flat angles C4'-P-C4' energy: -35.898 flat angles P-C4'-P energy: -22.599 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: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -509.990692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.990692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.990692 (E_RNA) where: Base-Base interactions energy: -351.960 where: short stacking energy: -144.578 Base-Backbone interact. energy: -1.290 local terms energy: -156.740299 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.831 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -23.161 tors. eta vs tors. theta energy: -39.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -467.188750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.188750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.188750 (E_RNA) where: Base-Base interactions energy: -307.947 where: short stacking energy: -159.159 Base-Backbone interact. energy: -0.243 local terms energy: -158.998155 where: bonds (distance) C4'-P energy: -30.411 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -423.676601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.676601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.676601 (E_RNA) where: Base-Base interactions energy: -279.966 where: short stacking energy: -141.046 Base-Backbone interact. energy: 1.039 local terms energy: -144.750134 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: -36.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -415.846959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.846959 (E_RNA) where: Base-Base interactions energy: -273.636 where: short stacking energy: -146.878 Base-Backbone interact. energy: 0.698 local terms energy: -142.908673 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -28.825 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -39.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -373.413227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.413227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.413227 (E_RNA) where: Base-Base interactions energy: -238.995 where: short stacking energy: -116.211 Base-Backbone interact. energy: -0.049 local terms energy: -134.369414 where: bonds (distance) C4'-P energy: -25.569 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -27.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -365.651663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.651663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.651663 (E_RNA) where: Base-Base interactions energy: -246.871 where: short stacking energy: -110.436 Base-Backbone interact. energy: -0.536 local terms energy: -118.244198 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -25.797 flat angles C4'-P-C4' energy: -20.063 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -31.938 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: 9 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -321.966486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.966486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.966486 (E_RNA) where: Base-Base interactions energy: -210.752 where: short stacking energy: -101.860 Base-Backbone interact. energy: 0.028 local terms energy: -111.242778 where: bonds (distance) C4'-P energy: -26.529 bonds (distance) P-C4' energy: -18.510 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -23.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -263.751167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.751167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.751167 (E_RNA) where: Base-Base interactions energy: -160.404 where: short stacking energy: -66.214 Base-Backbone interact. energy: -1.132 local terms energy: -102.215422 where: bonds (distance) C4'-P energy: -25.284 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -21.364 flat angles P-C4'-P energy: -10.083 tors. eta vs tors. theta energy: -14.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -534.396748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.396748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.396748 (E_RNA) where: Base-Base interactions energy: -377.916 where: short stacking energy: -144.829 Base-Backbone interact. energy: -1.058 local terms energy: -155.421887 where: bonds (distance) C4'-P energy: -26.660 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -36.100 flat angles P-C4'-P energy: -27.834 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: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -504.573342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.573342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.573342 (E_RNA) where: Base-Base interactions energy: -353.214 where: short stacking energy: -145.813 Base-Backbone interact. energy: -0.163 local terms energy: -151.196844 where: bonds (distance) C4'-P energy: -26.581 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -35.384 flat angles P-C4'-P energy: -20.251 tors. eta vs tors. theta energy: -38.204 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: 7 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -472.512759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.512759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.512759 (E_RNA) where: Base-Base interactions energy: -323.220 where: short stacking energy: -160.691 Base-Backbone interact. energy: -0.219 local terms energy: -149.073191 where: bonds (distance) C4'-P energy: -24.208 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -22.320 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: 4, replica: 2 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -502.120700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.120700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.120700 (E_RNA) where: Base-Base interactions energy: -364.267 where: short stacking energy: -141.641 Base-Backbone interact. energy: -0.177 local terms energy: -137.676526 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -30.975 flat angles C4'-P-C4' energy: -24.923 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -37.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -434.150133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.150133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.150133 (E_RNA) where: Base-Base interactions energy: -297.682 where: short stacking energy: -141.079 Base-Backbone interact. energy: 1.089 local terms energy: -137.557088 where: bonds (distance) C4'-P energy: -28.834 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -36.269 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: 6, replica: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -401.362387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.362387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.362387 (E_RNA) where: Base-Base interactions energy: -264.502 where: short stacking energy: -137.386 Base-Backbone interact. energy: -0.039 local terms energy: -136.821817 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -32.728 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -356.195903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.195903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.195903 (E_RNA) where: Base-Base interactions energy: -240.966 where: short stacking energy: -102.572 Base-Backbone interact. energy: 1.166 local terms energy: -116.395999 where: bonds (distance) C4'-P energy: -15.601 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -17.761 tors. eta vs tors. theta energy: -23.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -374.514088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.514088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.514088 (E_RNA) where: Base-Base interactions energy: -253.308 where: short stacking energy: -110.673 Base-Backbone interact. energy: -0.461 local terms energy: -120.745352 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -27.748 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -19.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -316.785757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.785757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.785757 (E_RNA) where: Base-Base interactions energy: -198.600 where: short stacking energy: -88.720 Base-Backbone interact. energy: -0.351 local terms energy: -117.834918 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -20.014 tors. eta vs tors. theta energy: -21.283 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: 1 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -304.314176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.314176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.314176 (E_RNA) where: Base-Base interactions energy: -194.232 where: short stacking energy: -99.261 Base-Backbone interact. energy: -0.372 local terms energy: -109.710715 where: bonds (distance) C4'-P energy: -22.453 bonds (distance) P-C4' energy: -21.740 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -11.222 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -526.759189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.759189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.759189 (E_RNA) where: Base-Base interactions energy: -384.347 where: short stacking energy: -167.131 Base-Backbone interact. energy: -1.019 local terms energy: -141.393850 where: bonds (distance) C4'-P energy: -21.099 bonds (distance) P-C4' energy: -25.219 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -40.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -519.339639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.339639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.339639 (E_RNA) where: Base-Base interactions energy: -364.914 where: short stacking energy: -161.982 Base-Backbone interact. energy: -0.199 local terms energy: -154.227089 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -42.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -478.964424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.964424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.964424 (E_RNA) where: Base-Base interactions energy: -320.967 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.088 local terms energy: -157.909675 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -32.252 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -19.764 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -496.589613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.589613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.589613 (E_RNA) where: Base-Base interactions energy: -366.351 where: short stacking energy: -134.890 Base-Backbone interact. energy: -0.873 local terms energy: -129.365859 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -22.189 tors. eta vs tors. theta energy: -31.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -436.413378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.413378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.413378 (E_RNA) where: Base-Base interactions energy: -293.227 where: short stacking energy: -132.475 Base-Backbone interact. energy: -0.168 local terms energy: -143.018856 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -35.606 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: 5 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -381.369581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.369581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.369581 (E_RNA) where: Base-Base interactions energy: -246.849 where: short stacking energy: -110.978 Base-Backbone interact. energy: -0.270 local terms energy: -134.250800 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -30.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -390.882510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.882510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.882510 (E_RNA) where: Base-Base interactions energy: -257.737 where: short stacking energy: -124.274 Base-Backbone interact. energy: -0.939 local terms energy: -132.206203 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -29.754 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -32.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -388.029892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.029892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.029892 (E_RNA) where: Base-Base interactions energy: -259.297 where: short stacking energy: -116.117 Base-Backbone interact. energy: -0.377 local terms energy: -128.356021 where: bonds (distance) C4'-P energy: -31.692 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -22.031 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -268.851107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.851107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.851107 (E_RNA) where: Base-Base interactions energy: -169.179 where: short stacking energy: -86.773 Base-Backbone interact. energy: -0.156 local terms energy: -99.515559 where: bonds (distance) C4'-P energy: -20.693 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -25.482 flat angles P-C4'-P energy: -9.308 tors. eta vs tors. theta energy: -14.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -292.115611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.115611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.115611 (E_RNA) where: Base-Base interactions energy: -192.632 where: short stacking energy: -98.958 Base-Backbone interact. energy: -0.327 local terms energy: -99.156084 where: bonds (distance) C4'-P energy: -18.907 bonds (distance) P-C4' energy: -23.797 flat angles C4'-P-C4' energy: -23.901 flat angles P-C4'-P energy: -12.317 tors. eta vs tors. theta energy: -20.234 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: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -530.813624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.813624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.813624 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -158.901 Base-Backbone interact. energy: -0.268 local terms energy: -161.992855 where: bonds (distance) C4'-P energy: -28.211 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -45.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -516.678331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.678331 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -151.548 Base-Backbone interact. energy: 0.264 local terms energy: -151.193592 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -38.513 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -505.999958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.999958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.999958 (E_RNA) where: Base-Base interactions energy: -372.280 where: short stacking energy: -140.676 Base-Backbone interact. energy: -1.715 local terms energy: -132.005007 where: bonds (distance) C4'-P energy: -23.945 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -19.737 tors. eta vs tors. theta energy: -31.490 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: 4, replica: 7 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -459.479487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.479487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.479487 (E_RNA) where: Base-Base interactions energy: -316.246 where: short stacking energy: -147.787 Base-Backbone interact. energy: 0.573 local terms energy: -143.806177 where: bonds (distance) C4'-P energy: -30.066 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -39.434 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: 316 Temperature: 1.100000 Total energy: -431.958895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.958895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.958895 (E_RNA) where: Base-Base interactions energy: -279.445 where: short stacking energy: -130.978 Base-Backbone interact. energy: -0.679 local terms energy: -151.835305 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -33.771 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.306 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: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -377.239846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.239846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.239846 (E_RNA) where: Base-Base interactions energy: -240.317 where: short stacking energy: -109.672 Base-Backbone interact. energy: -1.017 local terms energy: -135.906373 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -31.277 flat angles P-C4'-P energy: -17.452 tors. eta vs tors. theta energy: -24.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -400.097322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.097322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.097322 (E_RNA) where: Base-Base interactions energy: -269.121 where: short stacking energy: -139.817 Base-Backbone interact. energy: -0.357 local terms energy: -130.618507 where: bonds (distance) C4'-P energy: -27.756 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -15.032 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -374.631803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.631803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.631803 (E_RNA) where: Base-Base interactions energy: -247.398 where: short stacking energy: -119.091 Base-Backbone interact. energy: -0.667 local terms energy: -126.567211 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -28.122 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -24.730 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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -286.149888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.149888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.149888 (E_RNA) where: Base-Base interactions energy: -181.357 where: short stacking energy: -84.628 Base-Backbone interact. energy: 1.485 local terms energy: -106.277291 where: bonds (distance) C4'-P energy: -25.850 bonds (distance) P-C4' energy: -17.932 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -12.318 tors. eta vs tors. theta energy: -15.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -269.781876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.781876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.781876 (E_RNA) where: Base-Base interactions energy: -159.865 where: short stacking energy: -85.529 Base-Backbone interact. energy: -0.929 local terms energy: -108.987824 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -23.483 flat angles P-C4'-P energy: -11.683 tors. eta vs tors. theta energy: -16.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -513.944276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.944276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.944276 (E_RNA) where: Base-Base interactions energy: -355.950 where: short stacking energy: -153.760 Base-Backbone interact. energy: -1.371 local terms energy: -156.623651 where: bonds (distance) C4'-P energy: -32.666 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -39.932 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: 317 Temperature: 0.950000 Total energy: -522.497158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.497158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.497158 (E_RNA) where: Base-Base interactions energy: -365.150 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.406 local terms energy: -156.941627 where: bonds (distance) C4'-P energy: -26.167 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -35.040 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -43.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -513.352587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.352587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.352587 (E_RNA) where: Base-Base interactions energy: -378.241 where: short stacking energy: -142.924 Base-Backbone interact. energy: -1.416 local terms energy: -133.695983 where: bonds (distance) C4'-P energy: -23.925 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -34.218 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -31.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -430.288324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.288324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.288324 (E_RNA) where: Base-Base interactions energy: -285.321 where: short stacking energy: -127.995 Base-Backbone interact. energy: -0.972 local terms energy: -143.995677 where: bonds (distance) C4'-P energy: -31.246 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -30.513 flat angles P-C4'-P energy: -15.532 tors. eta vs tors. theta energy: -36.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -454.909697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.909697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.909697 (E_RNA) where: Base-Base interactions energy: -310.298 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.059 local terms energy: -144.553167 where: bonds (distance) C4'-P energy: -24.601 bonds (distance) P-C4' energy: -26.195 flat angles C4'-P-C4' energy: -26.092 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -376.040891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.040891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.040891 (E_RNA) where: Base-Base interactions energy: -243.723 where: short stacking energy: -114.794 Base-Backbone interact. energy: -0.133 local terms energy: -132.184685 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -28.179 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -18.761 tors. eta vs tors. theta energy: -24.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -354.945626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.945626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.945626 (E_RNA) where: Base-Base interactions energy: -228.204 where: short stacking energy: -111.073 Base-Backbone interact. energy: -0.671 local terms energy: -126.070655 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.583 tors. eta vs tors. theta energy: -25.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -375.258280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.258280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.258280 (E_RNA) where: Base-Base interactions energy: -253.850 where: short stacking energy: -116.203 Base-Backbone interact. energy: -0.886 local terms energy: -120.522522 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -18.291 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -326.578570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.578570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.578570 (E_RNA) where: Base-Base interactions energy: -220.578 where: short stacking energy: -107.338 Base-Backbone interact. energy: -0.169 local terms energy: -105.832003 where: bonds (distance) C4'-P energy: -21.363 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -8.358 tors. eta vs tors. theta energy: -28.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -234.292117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.292117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.292117 (E_RNA) where: Base-Base interactions energy: -155.622 where: short stacking energy: -75.109 Base-Backbone interact. energy: -0.288 local terms energy: -78.382281 where: bonds (distance) C4'-P energy: -19.161 bonds (distance) P-C4' energy: -16.264 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -14.486 tors. eta vs tors. theta energy: -7.539 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: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -529.970315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.970315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.970315 (E_RNA) where: Base-Base interactions energy: -374.239 where: short stacking energy: -156.493 Base-Backbone interact. energy: -0.620 local terms energy: -155.110473 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -29.680 flat angles C4'-P-C4' energy: -32.099 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -45.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -505.859212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.859212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.859212 (E_RNA) where: Base-Base interactions energy: -346.641 where: short stacking energy: -147.700 Base-Backbone interact. energy: -0.980 local terms energy: -158.238281 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -35.942 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.617 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -507.836799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.836799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.836799 (E_RNA) where: Base-Base interactions energy: -364.734 where: short stacking energy: -141.586 Base-Backbone interact. energy: -1.801 local terms energy: -141.301094 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -21.169 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -30.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -449.198654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.198654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.198654 (E_RNA) where: Base-Base interactions energy: -305.274 where: short stacking energy: -134.659 Base-Backbone interact. energy: -0.391 local terms energy: -143.533622 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -35.575 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -34.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -446.519289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.519289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.519289 (E_RNA) where: Base-Base interactions energy: -299.889 where: short stacking energy: -146.830 Base-Backbone interact. energy: 0.523 local terms energy: -147.153557 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -402.232018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.232018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.232018 (E_RNA) where: Base-Base interactions energy: -256.374 where: short stacking energy: -121.943 Base-Backbone interact. energy: -1.132 local terms energy: -144.726337 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -36.672 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: 10 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -384.300958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.300958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.300958 (E_RNA) where: Base-Base interactions energy: -251.322 where: short stacking energy: -127.292 Base-Backbone interact. energy: -0.047 local terms energy: -132.932207 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -33.088 flat angles C4'-P-C4' energy: -29.690 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -38.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -344.666160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.666160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.666160 (E_RNA) where: Base-Base interactions energy: -219.268 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.193 local terms energy: -125.205573 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -309.002446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.002446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.002446 (E_RNA) where: Base-Base interactions energy: -198.376 where: short stacking energy: -94.164 Base-Backbone interact. energy: 0.163 local terms energy: -110.788947 where: bonds (distance) C4'-P energy: -25.630 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -15.279 tors. eta vs tors. theta energy: -19.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -234.022051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.022051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.022051 (E_RNA) where: Base-Base interactions energy: -137.961 where: short stacking energy: -70.956 Base-Backbone interact. energy: 0.136 local terms energy: -96.197280 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -21.864 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -8.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -542.369576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.369576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.369576 (E_RNA) where: Base-Base interactions energy: -373.065 where: short stacking energy: -161.613 Base-Backbone interact. energy: -0.713 local terms energy: -168.591323 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -35.421 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -48.192 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -512.225731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.225731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.225731 (E_RNA) where: Base-Base interactions energy: -371.706 where: short stacking energy: -145.228 Base-Backbone interact. energy: -1.233 local terms energy: -139.286814 where: bonds (distance) C4'-P energy: -28.384 bonds (distance) P-C4' energy: -28.953 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -18.606 tors. eta vs tors. theta energy: -34.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -489.320310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.320310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.320310 (E_RNA) where: Base-Base interactions energy: -337.212 where: short stacking energy: -148.942 Base-Backbone interact. energy: -0.198 local terms energy: -151.910420 where: bonds (distance) C4'-P energy: -28.446 bonds (distance) P-C4' energy: -29.938 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -22.346 tors. eta vs tors. theta energy: -42.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -460.930819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.930819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.930819 (E_RNA) where: Base-Base interactions energy: -313.793 where: short stacking energy: -150.362 Base-Backbone interact. energy: -0.408 local terms energy: -146.729705 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -30.746 flat angles P-C4'-P energy: -16.763 tors. eta vs tors. theta energy: -42.816 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: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -437.603243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.603243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.603243 (E_RNA) where: Base-Base interactions energy: -301.475 where: short stacking energy: -139.345 Base-Backbone interact. energy: -1.496 local terms energy: -134.632226 where: bonds (distance) C4'-P energy: -24.115 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -34.970 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -34.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -392.392712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.392712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.392712 (E_RNA) where: Base-Base interactions energy: -258.318 where: short stacking energy: -127.606 Base-Backbone interact. energy: 2.328 local terms energy: -136.402761 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -32.468 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -362.332597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.332597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.332597 (E_RNA) where: Base-Base interactions energy: -235.440 where: short stacking energy: -122.228 Base-Backbone interact. energy: -0.036 local terms energy: -126.857107 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -31.397 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -31.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -310.371165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.371165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.371165 (E_RNA) where: Base-Base interactions energy: -207.900 where: short stacking energy: -109.300 Base-Backbone interact. energy: -0.650 local terms energy: -101.821499 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -21.919 flat angles C4'-P-C4' energy: -26.980 flat angles P-C4'-P energy: -12.956 tors. eta vs tors. theta energy: -17.044 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -333.507756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.507756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.507756 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -94.395 Base-Backbone interact. energy: 0.492 local terms energy: -120.163650 where: bonds (distance) C4'-P energy: -25.259 bonds (distance) P-C4' energy: -31.033 flat angles C4'-P-C4' energy: -21.747 flat angles P-C4'-P energy: -16.581 tors. eta vs tors. theta energy: -25.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -237.440551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.440551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.440551 (E_RNA) where: Base-Base interactions energy: -126.131 where: short stacking energy: -58.215 Base-Backbone interact. energy: 0.859 local terms energy: -112.168358 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -15.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -517.402158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.402158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.402158 (E_RNA) where: Base-Base interactions energy: -367.215 where: short stacking energy: -144.560 Base-Backbone interact. energy: -0.375 local terms energy: -149.811747 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -31.242 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -17.805 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: 2, replica: 3 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -512.341811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.341811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.341811 (E_RNA) where: Base-Base interactions energy: -354.929 where: short stacking energy: -151.051 Base-Backbone interact. energy: -0.664 local terms energy: -156.748325 where: bonds (distance) C4'-P energy: -32.273 bonds (distance) P-C4' energy: -26.404 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -42.022 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: 3, replica: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -486.657866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.657866 (E_RNA) where: Base-Base interactions energy: -341.933 where: short stacking energy: -140.674 Base-Backbone interact. energy: -0.214 local terms energy: -144.509935 where: bonds (distance) C4'-P energy: -21.779 bonds (distance) P-C4' energy: -29.527 flat angles C4'-P-C4' energy: -32.726 flat angles P-C4'-P energy: -19.229 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: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -451.959296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.959296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.959296 (E_RNA) where: Base-Base interactions energy: -313.250 where: short stacking energy: -145.196 Base-Backbone interact. energy: -0.733 local terms energy: -137.976103 where: bonds (distance) C4'-P energy: -25.380 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -46.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -439.271077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.271077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.271077 (E_RNA) where: Base-Base interactions energy: -290.090 where: short stacking energy: -127.536 Base-Backbone interact. energy: -0.238 local terms energy: -148.943205 where: bonds (distance) C4'-P energy: -30.222 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -35.114 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -402.236849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.236849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.236849 (E_RNA) where: Base-Base interactions energy: -270.339 where: short stacking energy: -137.300 Base-Backbone interact. energy: -0.009 local terms energy: -131.889342 where: bonds (distance) C4'-P energy: -27.031 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -28.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -371.221106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.221106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.221106 (E_RNA) where: Base-Base interactions energy: -242.999 where: short stacking energy: -118.282 Base-Backbone interact. energy: -0.441 local terms energy: -127.781299 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -24.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -320.103868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.103868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.103868 (E_RNA) where: Base-Base interactions energy: -197.206 where: short stacking energy: -97.107 Base-Backbone interact. energy: -0.436 local terms energy: -122.461539 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -31.743 flat angles P-C4'-P energy: -13.127 tors. eta vs tors. theta energy: -20.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -354.089754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.089754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.089754 (E_RNA) where: Base-Base interactions energy: -231.511 where: short stacking energy: -116.343 Base-Backbone interact. energy: -0.102 local terms energy: -122.476721 where: bonds (distance) C4'-P energy: -22.387 bonds (distance) P-C4' energy: -18.674 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -18.384 tors. eta vs tors. theta energy: -30.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -283.845556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.845556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.845556 (E_RNA) where: Base-Base interactions energy: -181.860 where: short stacking energy: -71.103 Base-Backbone interact. energy: 0.442 local terms energy: -102.427795 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -28.378 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -16.274 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: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -524.620212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.620212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.620212 (E_RNA) where: Base-Base interactions energy: -375.706 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.289 local terms energy: -148.624768 where: bonds (distance) C4'-P energy: -22.256 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -37.786 flat angles P-C4'-P energy: -27.574 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -525.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.971269 (E_RNA) where: Base-Base interactions energy: -377.572 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.528 local terms energy: -147.870889 where: bonds (distance) C4'-P energy: -28.418 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -44.424 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: 6 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -483.963922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.963922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.963922 (E_RNA) where: Base-Base interactions energy: -334.539 where: short stacking energy: -138.973 Base-Backbone interact. energy: -0.530 local terms energy: -148.895101 where: bonds (distance) C4'-P energy: -26.981 bonds (distance) P-C4' energy: -31.030 flat angles C4'-P-C4' energy: -30.971 flat angles P-C4'-P energy: -20.045 tors. eta vs tors. theta energy: -39.868 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: 7 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -458.952017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.952017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.952017 (E_RNA) where: Base-Base interactions energy: -309.100 where: short stacking energy: -143.452 Base-Backbone interact. energy: 0.138 local terms energy: -149.989785 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.015 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: 5, replica: 4 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -453.217524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.217524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.217524 (E_RNA) where: Base-Base interactions energy: -313.848 where: short stacking energy: -135.402 Base-Backbone interact. energy: 0.461 local terms energy: -139.830503 where: bonds (distance) C4'-P energy: -28.651 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -35.049 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: 8 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -397.963422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.963422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.963422 (E_RNA) where: Base-Base interactions energy: -266.567 where: short stacking energy: -119.016 Base-Backbone interact. energy: 0.188 local terms energy: -131.584116 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.733 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -28.469 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: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -351.039244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.039244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.039244 (E_RNA) where: Base-Base interactions energy: -222.572 where: short stacking energy: -109.212 Base-Backbone interact. energy: -1.097 local terms energy: -127.370992 where: bonds (distance) C4'-P energy: -26.820 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -25.275 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -27.030 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: 1 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -351.192014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.192014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.192014 (E_RNA) where: Base-Base interactions energy: -227.069 where: short stacking energy: -105.834 Base-Backbone interact. energy: -0.472 local terms energy: -123.651123 where: bonds (distance) C4'-P energy: -27.516 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -14.253 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: 9, replica: 5 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -342.758299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.758299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.758299 (E_RNA) where: Base-Base interactions energy: -226.015 where: short stacking energy: -105.177 Base-Backbone interact. energy: -0.850 local terms energy: -115.892839 where: bonds (distance) C4'-P energy: -18.319 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -23.503 flat angles P-C4'-P energy: -15.729 tors. eta vs tors. theta energy: -27.541 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -277.682712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.682712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.682712 (E_RNA) where: Base-Base interactions energy: -172.731 where: short stacking energy: -74.132 Base-Backbone interact. energy: 1.495 local terms energy: -106.446126 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -26.967 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -13.710 tors. eta vs tors. theta energy: -15.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -527.496818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.496818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.496818 (E_RNA) where: Base-Base interactions energy: -377.900 where: short stacking energy: -151.376 Base-Backbone interact. energy: -0.678 local terms energy: -148.918964 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -33.230 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -17.072 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -519.670552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.670552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.670552 (E_RNA) where: Base-Base interactions energy: -368.362 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.440 local terms energy: -150.868795 where: bonds (distance) C4'-P energy: -29.441 bonds (distance) P-C4' energy: -18.684 flat angles C4'-P-C4' energy: -30.899 flat angles P-C4'-P energy: -23.151 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: 3, replica: 6 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -504.503561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.503561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.503561 (E_RNA) where: Base-Base interactions energy: -341.631 where: short stacking energy: -153.631 Base-Backbone interact. energy: -0.916 local terms energy: -161.955925 where: bonds (distance) C4'-P energy: -28.568 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -47.412 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: 7 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -465.092452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.092452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.092452 (E_RNA) where: Base-Base interactions energy: -322.222 where: short stacking energy: -151.579 Base-Backbone interact. energy: -0.582 local terms energy: -142.288417 where: bonds (distance) C4'-P energy: -16.321 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -44.357 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: 322 Temperature: 1.100000 Total energy: -445.646614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.646614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.646614 (E_RNA) where: Base-Base interactions energy: -297.625 where: short stacking energy: -132.874 Base-Backbone interact. energy: -0.673 local terms energy: -147.348653 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -32.497 flat angles P-C4'-P energy: -17.456 tors. eta vs tors. theta energy: -38.800 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: 8 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -401.995878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.995878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.995878 (E_RNA) where: Base-Base interactions energy: -270.579 where: short stacking energy: -125.104 Base-Backbone interact. energy: 0.368 local terms energy: -131.784609 where: bonds (distance) C4'-P energy: -29.097 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -25.170 flat angles P-C4'-P energy: -18.144 tors. eta vs tors. theta energy: -31.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -381.429901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.429901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.429901 (E_RNA) where: Base-Base interactions energy: -251.695 where: short stacking energy: -120.239 Base-Backbone interact. energy: 0.326 local terms energy: -130.061771 where: bonds (distance) C4'-P energy: -19.516 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -31.009 flat angles P-C4'-P energy: -17.275 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -339.825527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.825527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.825527 (E_RNA) where: Base-Base interactions energy: -221.014 where: short stacking energy: -107.288 Base-Backbone interact. energy: -0.377 local terms energy: -118.434336 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -27.560 flat angles C4'-P-C4' energy: -25.424 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -22.435 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: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -321.155454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.155454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.155454 (E_RNA) where: Base-Base interactions energy: -211.251 where: short stacking energy: -92.799 Base-Backbone interact. energy: 0.063 local terms energy: -109.967953 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -16.167 tors. eta vs tors. theta energy: -15.949 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: 9 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -240.482649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.482649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.482649 (E_RNA) where: Base-Base interactions energy: -138.881 where: short stacking energy: -77.031 Base-Backbone interact. energy: 0.316 local terms energy: -101.917708 where: bonds (distance) C4'-P energy: -18.185 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -25.381 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -11.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -520.293201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.293201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.293201 (E_RNA) where: Base-Base interactions energy: -367.094 where: short stacking energy: -136.363 Base-Backbone interact. energy: -0.941 local terms energy: -152.257556 where: bonds (distance) C4'-P energy: -31.610 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -26.699 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -521.156911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.156911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.156911 (E_RNA) where: Base-Base interactions energy: -361.623 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.081 local terms energy: -159.452521 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.846 flat angles C4'-P-C4' energy: -34.010 flat angles P-C4'-P energy: -20.203 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -484.738514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.738514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.738514 (E_RNA) where: Base-Base interactions energy: -332.369 where: short stacking energy: -164.825 Base-Backbone interact. energy: -0.952 local terms energy: -151.417837 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -30.504 flat angles C4'-P-C4' energy: -28.338 flat angles P-C4'-P energy: -21.153 tors. eta vs tors. theta energy: -44.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -454.242556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.242556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.242556 (E_RNA) where: Base-Base interactions energy: -298.528 where: short stacking energy: -139.820 Base-Backbone interact. energy: -0.201 local terms energy: -155.513139 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -30.856 flat angles C4'-P-C4' energy: -35.245 flat angles P-C4'-P energy: -20.410 tors. eta vs tors. theta energy: -43.350 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: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -447.227359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.227359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.227359 (E_RNA) where: Base-Base interactions energy: -297.520 where: short stacking energy: -139.721 Base-Backbone interact. energy: 0.665 local terms energy: -150.372456 where: bonds (distance) C4'-P energy: -33.204 bonds (distance) P-C4' energy: -29.777 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -21.799 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: 6, replica: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -408.472943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.472943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.472943 (E_RNA) where: Base-Base interactions energy: -279.313 where: short stacking energy: -117.660 Base-Backbone interact. energy: 0.280 local terms energy: -129.440718 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -25.958 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -27.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -374.145258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.145258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.145258 (E_RNA) where: Base-Base interactions energy: -252.762 where: short stacking energy: -130.806 Base-Backbone interact. energy: -0.421 local terms energy: -120.961832 where: bonds (distance) C4'-P energy: -19.724 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -22.785 flat angles P-C4'-P energy: -16.098 tors. eta vs tors. theta energy: -37.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -342.589536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.589536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.589536 (E_RNA) where: Base-Base interactions energy: -220.965 where: short stacking energy: -105.494 Base-Backbone interact. energy: -0.144 local terms energy: -121.480680 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -13.328 tors. eta vs tors. theta energy: -22.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -333.260505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.260505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.260505 (E_RNA) where: Base-Base interactions energy: -213.674 where: short stacking energy: -103.829 Base-Backbone interact. energy: -0.046 local terms energy: -119.540666 where: bonds (distance) C4'-P energy: -26.178 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.063 tors. eta vs tors. theta energy: -24.219 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: 9 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -226.241410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.241410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.241410 (E_RNA) where: Base-Base interactions energy: -119.558 where: short stacking energy: -70.224 Base-Backbone interact. energy: -0.906 local terms energy: -105.777888 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -5.994 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: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -531.710575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.710575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.710575 (E_RNA) where: Base-Base interactions energy: -375.678 where: short stacking energy: -149.832 Base-Backbone interact. energy: -1.122 local terms energy: -154.910112 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -30.379 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -38.758 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: 6 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -510.002784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002784 (E_RNA) where: Base-Base interactions energy: -342.297 where: short stacking energy: -151.714 Base-Backbone interact. energy: -1.100 local terms energy: -166.605600 where: bonds (distance) C4'-P energy: -31.822 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -35.764 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -491.975015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.975015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.975015 (E_RNA) where: Base-Base interactions energy: -327.467 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.630 local terms energy: -163.877469 where: bonds (distance) C4'-P energy: -26.809 bonds (distance) P-C4' energy: -33.534 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.191 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -473.235874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.235874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.235874 (E_RNA) where: Base-Base interactions energy: -312.746 where: short stacking energy: -146.947 Base-Backbone interact. energy: -0.310 local terms energy: -160.179615 where: bonds (distance) C4'-P energy: -30.501 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -35.828 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -46.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -464.847219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.847219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.847219 (E_RNA) where: Base-Base interactions energy: -317.604 where: short stacking energy: -151.978 Base-Backbone interact. energy: -0.809 local terms energy: -146.434341 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -24.699 flat angles P-C4'-P energy: -20.398 tors. eta vs tors. theta energy: -43.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -417.808532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.808532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.808532 (E_RNA) where: Base-Base interactions energy: -289.776 where: short stacking energy: -120.536 Base-Backbone interact. energy: 0.282 local terms energy: -128.314769 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -15.477 tors. eta vs tors. theta energy: -29.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -358.413079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.413079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.413079 (E_RNA) where: Base-Base interactions energy: -242.089 where: short stacking energy: -107.440 Base-Backbone interact. energy: -0.368 local terms energy: -115.956437 where: bonds (distance) C4'-P energy: -24.092 bonds (distance) P-C4' energy: -23.207 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -12.775 tors. eta vs tors. theta energy: -30.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -321.029910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.029910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.029910 (E_RNA) where: Base-Base interactions energy: -212.521 where: short stacking energy: -105.144 Base-Backbone interact. energy: -0.703 local terms energy: -107.806462 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -256.367339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.367339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.367339 (E_RNA) where: Base-Base interactions energy: -151.818 where: short stacking energy: -73.948 Base-Backbone interact. energy: 0.287 local terms energy: -104.836431 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -12.198 tors. eta vs tors. theta energy: -11.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -239.377089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.377089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.377089 (E_RNA) where: Base-Base interactions energy: -141.893 where: short stacking energy: -76.355 Base-Backbone interact. energy: 0.264 local terms energy: -97.747833 where: bonds (distance) C4'-P energy: -23.955 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -11.593 tors. eta vs tors. theta energy: -9.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -526.826633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.826633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.826633 (E_RNA) where: Base-Base interactions energy: -374.291 where: short stacking energy: -140.817 Base-Backbone interact. energy: -1.269 local terms energy: -151.266749 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -34.034 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -499.438977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.438977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.438977 (E_RNA) where: Base-Base interactions energy: -330.321 where: short stacking energy: -153.202 Base-Backbone interact. energy: -0.084 local terms energy: -169.034688 where: bonds (distance) C4'-P energy: -33.596 bonds (distance) P-C4' energy: -32.374 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -45.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -503.259710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.259710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.259710 (E_RNA) where: Base-Base interactions energy: -344.562 where: short stacking energy: -155.430 Base-Backbone interact. energy: -0.143 local terms energy: -158.555174 where: bonds (distance) C4'-P energy: -30.629 bonds (distance) P-C4' energy: -26.794 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -40.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -467.118901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.118901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.118901 (E_RNA) where: Base-Base interactions energy: -320.369 where: short stacking energy: -151.745 Base-Backbone interact. energy: -0.858 local terms energy: -145.892586 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -20.473 flat angles C4'-P-C4' energy: -33.585 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -45.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -441.443645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.443645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.443645 (E_RNA) where: Base-Base interactions energy: -299.148 where: short stacking energy: -122.427 Base-Backbone interact. energy: 0.324 local terms energy: -142.619688 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -30.718 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -35.220 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: 1 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -350.050519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.050519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.050519 (E_RNA) where: Base-Base interactions energy: -214.696 where: short stacking energy: -94.293 Base-Backbone interact. energy: -0.458 local terms energy: -134.897080 where: bonds (distance) C4'-P energy: -29.146 bonds (distance) P-C4' energy: -25.011 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -404.024557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.024557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.024557 (E_RNA) where: Base-Base interactions energy: -278.710 where: short stacking energy: -115.726 Base-Backbone interact. energy: -0.859 local terms energy: -124.455926 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -17.734 flat angles C4'-P-C4' energy: -25.798 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -31.941 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: 5 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -332.035248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.035248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.035248 (E_RNA) where: Base-Base interactions energy: -211.430 where: short stacking energy: -94.181 Base-Backbone interact. energy: -0.081 local terms energy: -120.524247 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -29.933 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -21.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -303.641286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.641286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.641286 (E_RNA) where: Base-Base interactions energy: -191.486 where: short stacking energy: -100.287 Base-Backbone interact. energy: -0.093 local terms energy: -112.062350 where: bonds (distance) C4'-P energy: -24.296 bonds (distance) P-C4' energy: -23.764 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -19.622 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: 10 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -214.244063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.244063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.244063 (E_RNA) where: Base-Base interactions energy: -114.305 where: short stacking energy: -57.777 Base-Backbone interact. energy: 0.485 local terms energy: -100.423750 where: bonds (distance) C4'-P energy: -26.282 bonds (distance) P-C4' energy: -19.425 flat angles C4'-P-C4' energy: -19.845 flat angles P-C4'-P energy: -21.060 tors. eta vs tors. theta energy: -13.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -534.041852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.041852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.041852 (E_RNA) where: Base-Base interactions energy: -376.787 where: short stacking energy: -150.021 Base-Backbone interact. energy: -0.541 local terms energy: -156.713270 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -42.076 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: 3 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -500.269293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.269293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.269293 (E_RNA) where: Base-Base interactions energy: -343.355 where: short stacking energy: -162.721 Base-Backbone interact. energy: -1.069 local terms energy: -155.845389 where: bonds (distance) C4'-P energy: -20.899 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -46.855 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: 3, replica: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -503.167698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.167698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.167698 (E_RNA) where: Base-Base interactions energy: -348.534 where: short stacking energy: -154.435 Base-Backbone interact. energy: -0.765 local terms energy: -153.868359 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -29.699 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -44.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -456.257083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.257083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.257083 (E_RNA) where: Base-Base interactions energy: -308.333 where: short stacking energy: -158.473 Base-Backbone interact. energy: -0.077 local terms energy: -147.846771 where: bonds (distance) C4'-P energy: -21.053 bonds (distance) P-C4' energy: -26.599 flat angles C4'-P-C4' energy: -34.954 flat angles P-C4'-P energy: -20.308 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -462.971535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.971535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.971535 (E_RNA) where: Base-Base interactions energy: -323.356 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.690 local terms energy: -138.925108 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -21.783 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: 1 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -399.538341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.538341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.538341 (E_RNA) where: Base-Base interactions energy: -263.298 where: short stacking energy: -121.089 Base-Backbone interact. energy: -1.459 local terms energy: -134.781504 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -32.589 flat angles C4'-P-C4' energy: -31.558 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -31.382 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -356.562950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.562950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.562950 (E_RNA) where: Base-Base interactions energy: -238.214 where: short stacking energy: -120.959 Base-Backbone interact. energy: 0.135 local terms energy: -118.484274 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -25.022 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -31.449 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: 8, replica: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -373.682369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.682369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.682369 (E_RNA) where: Base-Base interactions energy: -247.875 where: short stacking energy: -116.517 Base-Backbone interact. energy: -0.112 local terms energy: -125.695352 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -22.818 flat angles C4'-P-C4' energy: -29.008 flat angles P-C4'-P energy: -16.099 tors. eta vs tors. theta energy: -32.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -277.009282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.009282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.009282 (E_RNA) where: Base-Base interactions energy: -174.799 where: short stacking energy: -95.112 Base-Backbone interact. energy: -0.271 local terms energy: -101.939361 where: bonds (distance) C4'-P energy: -19.975 bonds (distance) P-C4' energy: -19.829 flat angles C4'-P-C4' energy: -22.364 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -23.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -226.945945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.945945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.945945 (E_RNA) where: Base-Base interactions energy: -129.081 where: short stacking energy: -73.730 Base-Backbone interact. energy: 0.893 local terms energy: -98.758043 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -19.789 flat angles P-C4'-P energy: -12.179 tors. eta vs tors. theta energy: -13.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -526.339534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.339534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.339534 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -146.293 Base-Backbone interact. energy: -0.341 local terms energy: -161.134951 where: bonds (distance) C4'-P energy: -28.075 bonds (distance) P-C4' energy: -34.915 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -502.772286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.772286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.772286 (E_RNA) where: Base-Base interactions energy: -343.989 where: short stacking energy: -151.405 Base-Backbone interact. energy: -0.808 local terms energy: -157.974939 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -44.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -493.467871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.467871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.467871 (E_RNA) where: Base-Base interactions energy: -340.882 where: short stacking energy: -163.248 Base-Backbone interact. energy: 0.351 local terms energy: -152.937823 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -27.538 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -21.128 tors. eta vs tors. theta energy: -45.739 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -456.290829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.290829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.290829 (E_RNA) where: Base-Base interactions energy: -318.707 where: short stacking energy: -134.897 Base-Backbone interact. energy: 0.064 local terms energy: -137.648645 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -30.682 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -35.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -448.345329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.345329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.345329 (E_RNA) where: Base-Base interactions energy: -304.722 where: short stacking energy: -151.595 Base-Backbone interact. energy: -0.143 local terms energy: -143.480615 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -21.350 flat angles C4'-P-C4' energy: -28.200 flat angles P-C4'-P energy: -18.721 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: 1 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -379.008853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.008853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.008853 (E_RNA) where: Base-Base interactions energy: -254.765 where: short stacking energy: -124.038 Base-Backbone interact. energy: -0.263 local terms energy: -123.981105 where: bonds (distance) C4'-P energy: -20.283 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -15.301 tors. eta vs tors. theta energy: -33.377 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: 7, replica: 5 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -345.236736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.236736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.236736 (E_RNA) where: Base-Base interactions energy: -221.338 where: short stacking energy: -93.692 Base-Backbone interact. energy: -0.589 local terms energy: -123.308903 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -22.609 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -24.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -358.207348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.207348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.207348 (E_RNA) where: Base-Base interactions energy: -237.299 where: short stacking energy: -108.047 Base-Backbone interact. energy: -0.531 local terms energy: -120.377336 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -28.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -280.337804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.337804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.337804 (E_RNA) where: Base-Base interactions energy: -180.583 where: short stacking energy: -82.515 Base-Backbone interact. energy: -0.137 local terms energy: -99.617178 where: bonds (distance) C4'-P energy: -28.294 bonds (distance) P-C4' energy: -20.123 flat angles C4'-P-C4' energy: -15.528 flat angles P-C4'-P energy: -18.369 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: 10, replica: 10 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -211.553105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.553105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.553105 (E_RNA) where: Base-Base interactions energy: -122.388 where: short stacking energy: -66.690 Base-Backbone interact. energy: 1.590 local terms energy: -90.755119 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -26.635 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -14.257 tors. eta vs tors. theta energy: -10.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -525.721119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.721119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.721119 (E_RNA) where: Base-Base interactions energy: -373.539 where: short stacking energy: -139.705 Base-Backbone interact. energy: -0.418 local terms energy: -151.763663 where: bonds (distance) C4'-P energy: -31.175 bonds (distance) P-C4' energy: -30.290 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -35.446 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: 6 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -502.388831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.388831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.388831 (E_RNA) where: Base-Base interactions energy: -342.915 where: short stacking energy: -148.410 Base-Backbone interact. energy: -0.156 local terms energy: -159.317218 where: bonds (distance) C4'-P energy: -29.437 bonds (distance) P-C4' energy: -30.444 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -45.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -464.318706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.318706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.318706 (E_RNA) where: Base-Base interactions energy: -315.459 where: short stacking energy: -135.408 Base-Backbone interact. energy: 0.951 local terms energy: -149.809924 where: bonds (distance) C4'-P energy: -26.373 bonds (distance) P-C4' energy: -32.800 flat angles C4'-P-C4' energy: -31.711 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -37.696 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -481.977906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.977906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.977906 (E_RNA) where: Base-Base interactions energy: -331.234 where: short stacking energy: -162.591 Base-Backbone interact. energy: -0.021 local terms energy: -150.722717 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -28.587 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -44.347 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: 1 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -406.361702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.361702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.361702 (E_RNA) where: Base-Base interactions energy: -267.675 where: short stacking energy: -129.214 Base-Backbone interact. energy: -0.160 local terms energy: -138.526570 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -26.041 flat angles C4'-P-C4' energy: -34.472 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -35.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -433.743919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.743919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.743919 (E_RNA) where: Base-Base interactions energy: -276.672 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.668 local terms energy: -156.403874 where: bonds (distance) C4'-P energy: -27.616 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -35.192 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -41.515 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -368.461953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.461953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.461953 (E_RNA) where: Base-Base interactions energy: -231.221 where: short stacking energy: -130.469 Base-Backbone interact. energy: -0.099 local terms energy: -137.141701 where: bonds (distance) C4'-P energy: -30.522 bonds (distance) P-C4' energy: -26.926 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -350.081000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.081000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.081000 (E_RNA) where: Base-Base interactions energy: -221.500 where: short stacking energy: -104.722 Base-Backbone interact. energy: 0.082 local terms energy: -128.662521 where: bonds (distance) C4'-P energy: -23.869 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -26.158 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -27.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -218.598039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.598039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.598039 (E_RNA) where: Base-Base interactions energy: -113.097 where: short stacking energy: -63.257 Base-Backbone interact. energy: 0.930 local terms energy: -106.430785 where: bonds (distance) C4'-P energy: -20.775 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -14.093 tors. eta vs tors. theta energy: -11.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -246.024135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.024135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.024135 (E_RNA) where: Base-Base interactions energy: -144.718 where: short stacking energy: -75.785 Base-Backbone interact. energy: -0.318 local terms energy: -100.987835 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -30.158 flat angles C4'-P-C4' energy: -20.812 flat angles P-C4'-P energy: -18.151 tors. eta vs tors. theta energy: -10.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -525.730153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.730153 (E_RNA) where: Base-Base interactions energy: -371.278 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.606 local terms energy: -153.846225 where: bonds (distance) C4'-P energy: -32.072 bonds (distance) P-C4' energy: -25.343 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -41.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -484.010353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.010353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.010353 (E_RNA) where: Base-Base interactions energy: -334.030 where: short stacking energy: -140.971 Base-Backbone interact. energy: -0.259 local terms energy: -149.721233 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -36.363 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -501.746633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.746633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.746633 (E_RNA) where: Base-Base interactions energy: -337.425 where: short stacking energy: -147.145 Base-Backbone interact. energy: -0.775 local terms energy: -163.546365 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -31.460 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -41.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -479.680307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.680307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.680307 (E_RNA) where: Base-Base interactions energy: -326.659 where: short stacking energy: -144.573 Base-Backbone interact. energy: -0.593 local terms energy: -152.428435 where: bonds (distance) C4'-P energy: -32.818 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -26.713 flat angles P-C4'-P energy: -19.872 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: 1 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -388.440930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.440930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.440930 (E_RNA) where: Base-Base interactions energy: -253.696 where: short stacking energy: -132.938 Base-Backbone interact. energy: -0.354 local terms energy: -134.391295 where: bonds (distance) C4'-P energy: -34.080 bonds (distance) P-C4' energy: -22.053 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -18.519 tors. eta vs tors. theta energy: -31.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -470.459392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.459392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.459392 (E_RNA) where: Base-Base interactions energy: -318.419 where: short stacking energy: -165.693 Base-Backbone interact. energy: -0.434 local terms energy: -151.606649 where: bonds (distance) C4'-P energy: -28.650 bonds (distance) P-C4' energy: -23.881 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -344.328326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.328326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.328326 (E_RNA) where: Base-Base interactions energy: -225.335 where: short stacking energy: -117.654 Base-Backbone interact. energy: -0.418 local terms energy: -118.575552 where: bonds (distance) C4'-P energy: -23.698 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -18.491 tors. eta vs tors. theta energy: -25.857 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: 8 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -358.129762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.129762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.129762 (E_RNA) where: Base-Base interactions energy: -220.845 where: short stacking energy: -101.426 Base-Backbone interact. energy: 0.009 local terms energy: -137.293624 where: bonds (distance) C4'-P energy: -28.006 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -26.243 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -229.338472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.338472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.338472 (E_RNA) where: Base-Base interactions energy: -120.299 where: short stacking energy: -77.220 Base-Backbone interact. energy: -2.035 local terms energy: -107.004386 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -17.360 flat angles P-C4'-P energy: -17.285 tors. eta vs tors. theta energy: -21.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -266.299054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.299054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.299054 (E_RNA) where: Base-Base interactions energy: -167.208 where: short stacking energy: -90.262 Base-Backbone interact. energy: -0.417 local terms energy: -98.673804 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -9.705 tors. eta vs tors. theta energy: -15.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -525.230241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.230241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.230241 (E_RNA) where: Base-Base interactions energy: -375.272 where: short stacking energy: -151.069 Base-Backbone interact. energy: -0.372 local terms energy: -149.585644 where: bonds (distance) C4'-P energy: -29.491 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -41.693 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: 4 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -483.669841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.669841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.669841 (E_RNA) where: Base-Base interactions energy: -328.980 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.335 local terms energy: -154.355629 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -32.263 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -15.202 tors. eta vs tors. theta energy: -43.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -490.285618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.285618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.285618 (E_RNA) where: Base-Base interactions energy: -327.274 where: short stacking energy: -144.543 Base-Backbone interact. energy: -0.806 local terms energy: -162.204988 where: bonds (distance) C4'-P energy: -34.330 bonds (distance) P-C4' energy: -33.101 flat angles C4'-P-C4' energy: -28.362 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -46.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -482.689864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.689864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.689864 (E_RNA) where: Base-Base interactions energy: -335.583 where: short stacking energy: -156.684 Base-Backbone interact. energy: 1.901 local terms energy: -149.007771 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -28.783 flat angles C4'-P-C4' energy: -29.359 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -40.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -451.144163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.144163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.144163 (E_RNA) where: Base-Base interactions energy: -303.454 where: short stacking energy: -155.288 Base-Backbone interact. energy: -0.020 local terms energy: -147.670200 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -24.814 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -19.555 tors. eta vs tors. theta energy: -46.783 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: 6, replica: 1 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -412.978830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.978830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.978830 (E_RNA) where: Base-Base interactions energy: -283.427 where: short stacking energy: -141.055 Base-Backbone interact. energy: -0.168 local terms energy: -129.384176 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -23.047 flat angles C4'-P-C4' energy: -25.883 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -32.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -368.658705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.658705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.658705 (E_RNA) where: Base-Base interactions energy: -243.418 where: short stacking energy: -107.489 Base-Backbone interact. energy: -0.787 local terms energy: -124.454213 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -26.519 flat angles C4'-P-C4' energy: -26.583 flat angles P-C4'-P energy: -19.717 tors. eta vs tors. theta energy: -23.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -346.653939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.653939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.653939 (E_RNA) where: Base-Base interactions energy: -215.682 where: short stacking energy: -100.306 Base-Backbone interact. energy: -1.574 local terms energy: -129.398010 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.381 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -26.193 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: 9, replica: 9 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -271.344876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.344876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.344876 (E_RNA) where: Base-Base interactions energy: -177.244 where: short stacking energy: -85.043 Base-Backbone interact. energy: -0.668 local terms energy: -93.432671 where: bonds (distance) C4'-P energy: -26.667 bonds (distance) P-C4' energy: -22.266 flat angles C4'-P-C4' energy: -20.787 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -13.295 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: 10 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -216.645870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.645870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.645870 (E_RNA) where: Base-Base interactions energy: -127.106 where: short stacking energy: -74.330 Base-Backbone interact. energy: -0.155 local terms energy: -89.384015 where: bonds (distance) C4'-P energy: -15.638 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -21.626 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -11.026 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: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -536.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.651293 (E_RNA) where: Base-Base interactions energy: -378.346 where: short stacking energy: -156.621 Base-Backbone interact. energy: -0.896 local terms energy: -157.410069 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -24.350 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: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -505.940944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.940944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.940944 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -155.090 Base-Backbone interact. energy: -0.153 local terms energy: -166.337930 where: bonds (distance) C4'-P energy: -33.327 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -45.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -469.782020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.782020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.782020 (E_RNA) where: Base-Base interactions energy: -328.762 where: short stacking energy: -139.122 Base-Backbone interact. energy: -0.705 local terms energy: -140.314788 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -22.719 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -40.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -488.454571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.454571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.454571 (E_RNA) where: Base-Base interactions energy: -334.717 where: short stacking energy: -157.688 Base-Backbone interact. energy: -0.367 local terms energy: -153.370754 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -37.006 flat angles P-C4'-P energy: -24.549 tors. eta vs tors. theta energy: -40.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -436.432385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.432385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.432385 (E_RNA) where: Base-Base interactions energy: -298.037 where: short stacking energy: -140.497 Base-Backbone interact. energy: -0.590 local terms energy: -137.804755 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -29.007 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -33.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -397.087916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.087916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.087916 (E_RNA) where: Base-Base interactions energy: -277.219 where: short stacking energy: -126.196 Base-Backbone interact. energy: 0.946 local terms energy: -120.815804 where: bonds (distance) C4'-P energy: -28.035 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -29.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -380.118878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.118878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.118878 (E_RNA) where: Base-Base interactions energy: -259.326 where: short stacking energy: -129.297 Base-Backbone interact. energy: -0.110 local terms energy: -120.682881 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -24.201 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -13.717 tors. eta vs tors. theta energy: -32.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -336.070905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.070905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.070905 (E_RNA) where: Base-Base interactions energy: -213.069 where: short stacking energy: -105.010 Base-Backbone interact. energy: -1.539 local terms energy: -121.462781 where: bonds (distance) C4'-P energy: -29.364 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -20.914 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -22.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -249.153491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.153491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.153491 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -87.073 Base-Backbone interact. energy: 1.651 local terms energy: -93.162122 where: bonds (distance) C4'-P energy: -18.551 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -17.250 flat angles P-C4'-P energy: -16.373 tors. eta vs tors. theta energy: -15.167 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: 10 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -154.305556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.305556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.305556 (E_RNA) where: Base-Base interactions energy: -66.699 where: short stacking energy: -51.696 Base-Backbone interact. energy: -0.483 local terms energy: -87.122964 where: bonds (distance) C4'-P energy: -25.922 bonds (distance) P-C4' energy: -26.767 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -9.943 tors. eta vs tors. theta energy: 4.053 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: 2 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -532.289338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.289338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.289338 (E_RNA) where: Base-Base interactions energy: -386.017 where: short stacking energy: -153.830 Base-Backbone interact. energy: -0.892 local terms energy: -145.380635 where: bonds (distance) C4'-P energy: -29.058 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: -38.521 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -509.723902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.723902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.723902 (E_RNA) where: Base-Base interactions energy: -348.464 where: short stacking energy: -150.694 Base-Backbone interact. energy: -0.284 local terms energy: -160.975717 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -30.873 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -24.475 tors. eta vs tors. theta energy: -47.069 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -475.458886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.458886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.458886 (E_RNA) where: Base-Base interactions energy: -325.291 where: short stacking energy: -135.100 Base-Backbone interact. energy: -1.313 local terms energy: -148.855523 where: bonds (distance) C4'-P energy: -31.526 bonds (distance) P-C4' energy: -35.991 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -18.638 tors. eta vs tors. theta energy: -35.202 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: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -450.935192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.935192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.935192 (E_RNA) where: Base-Base interactions energy: -300.697 where: short stacking energy: -142.732 Base-Backbone interact. energy: -0.242 local terms energy: -149.996274 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -33.177 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -13.509 tors. eta vs tors. theta energy: -42.916 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -445.719309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.719309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.719309 (E_RNA) where: Base-Base interactions energy: -304.082 where: short stacking energy: -145.175 Base-Backbone interact. energy: -0.796 local terms energy: -140.840834 where: bonds (distance) C4'-P energy: -17.956 bonds (distance) P-C4' energy: -31.000 flat angles C4'-P-C4' energy: -31.447 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -35.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -405.584056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.584056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584056 (E_RNA) where: Base-Base interactions energy: -271.629 where: short stacking energy: -138.573 Base-Backbone interact. energy: 1.414 local terms energy: -135.368657 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -25.254 flat angles C4'-P-C4' energy: -30.572 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -36.999 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: 5 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -350.538085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.538085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.538085 (E_RNA) where: Base-Base interactions energy: -226.651 where: short stacking energy: -105.596 Base-Backbone interact. energy: 0.157 local terms energy: -124.044253 where: bonds (distance) C4'-P energy: -29.285 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -21.424 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: 8 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -363.903266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.903266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.903266 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -122.826 Base-Backbone interact. energy: -0.267 local terms energy: -124.949407 where: bonds (distance) C4'-P energy: -19.955 bonds (distance) P-C4' energy: -33.917 flat angles C4'-P-C4' energy: -27.476 flat angles P-C4'-P energy: -7.337 tors. eta vs tors. theta energy: -36.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -153.771868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.771868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.771868 (E_RNA) where: Base-Base interactions energy: -64.582 where: short stacking energy: -58.515 Base-Backbone interact. energy: -0.587 local terms energy: -88.603041 where: bonds (distance) C4'-P energy: -24.519 bonds (distance) P-C4' energy: -33.996 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: 1.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -229.696005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.696005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.696005 (E_RNA) where: Base-Base interactions energy: -137.413 where: short stacking energy: -82.448 Base-Backbone interact. energy: 3.337 local terms energy: -95.619942 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -20.594 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -8.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -534.495352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.495352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.495352 (E_RNA) where: Base-Base interactions energy: -377.808 where: short stacking energy: -156.432 Base-Backbone interact. energy: -1.174 local terms energy: -155.513304 where: bonds (distance) C4'-P energy: -26.787 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -36.446 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -37.206 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -506.288793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.288793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.288793 (E_RNA) where: Base-Base interactions energy: -352.961 where: short stacking energy: -138.643 Base-Backbone interact. energy: -0.558 local terms energy: -152.770025 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -33.210 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -18.892 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -503.899559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.899559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.899559 (E_RNA) where: Base-Base interactions energy: -346.749 where: short stacking energy: -153.149 Base-Backbone interact. energy: -0.324 local terms energy: -156.826000 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -34.944 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -43.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -474.673833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.673833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.673833 (E_RNA) where: Base-Base interactions energy: -321.016 where: short stacking energy: -153.173 Base-Backbone interact. energy: -0.114 local terms energy: -153.544460 where: bonds (distance) C4'-P energy: -28.990 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -21.831 tors. eta vs tors. theta energy: -42.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -436.278765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.278765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.278765 (E_RNA) where: Base-Base interactions energy: -295.328 where: short stacking energy: -142.386 Base-Backbone interact. energy: 1.773 local terms energy: -142.724197 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.181 tors. eta vs tors. theta energy: -38.037 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -393.350385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.350385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.350385 (E_RNA) where: Base-Base interactions energy: -261.318 where: short stacking energy: -121.101 Base-Backbone interact. energy: -0.954 local terms energy: -131.078881 where: bonds (distance) C4'-P energy: -32.786 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -12.613 tors. eta vs tors. theta energy: -25.580 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -358.898149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.898149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.898149 (E_RNA) where: Base-Base interactions energy: -231.135 where: short stacking energy: -98.236 Base-Backbone interact. energy: -1.202 local terms energy: -126.560706 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -25.788 flat angles C4'-P-C4' energy: -21.953 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -28.881 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -370.447664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.447664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.447664 (E_RNA) where: Base-Base interactions energy: -238.759 where: short stacking energy: -112.572 Base-Backbone interact. energy: -0.107 local terms energy: -131.581408 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -32.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -158.227954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.227954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.227954 (E_RNA) where: Base-Base interactions energy: -61.227 where: short stacking energy: -57.259 Base-Backbone interact. energy: -0.171 local terms energy: -96.829548 where: bonds (distance) C4'-P energy: -19.909 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.536 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -13.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -240.506860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.506860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.506860 (E_RNA) where: Base-Base interactions energy: -139.650 where: short stacking energy: -82.581 Base-Backbone interact. energy: -1.308 local terms energy: -99.548968 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -17.863 flat angles P-C4'-P energy: -9.153 tors. eta vs tors. theta energy: -21.299 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: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -519.362955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.362955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.362955 (E_RNA) where: Base-Base interactions energy: -374.067 where: short stacking energy: -148.073 Base-Backbone interact. energy: -0.318 local terms energy: -144.978280 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -38.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -489.065097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.065097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.065097 (E_RNA) where: Base-Base interactions energy: -361.658 where: short stacking energy: -130.930 Base-Backbone interact. energy: -0.489 local terms energy: -126.918215 where: bonds (distance) C4'-P energy: -27.314 bonds (distance) P-C4' energy: -22.375 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -30.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -503.907442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.907442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.907442 (E_RNA) where: Base-Base interactions energy: -338.309 where: short stacking energy: -150.001 Base-Backbone interact. energy: -0.400 local terms energy: -165.198597 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -41.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -473.126302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.126302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.126302 (E_RNA) where: Base-Base interactions energy: -332.855 where: short stacking energy: -145.644 Base-Backbone interact. energy: -2.217 local terms energy: -138.053855 where: bonds (distance) C4'-P energy: -21.146 bonds (distance) P-C4' energy: -32.657 flat angles C4'-P-C4' energy: -25.127 flat angles P-C4'-P energy: -20.021 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: 5, replica: 7 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -463.753516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.753516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.753516 (E_RNA) where: Base-Base interactions energy: -310.772 where: short stacking energy: -159.861 Base-Backbone interact. energy: -0.144 local terms energy: -152.837615 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -22.545 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.573 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: 6, replica: 1 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -417.274515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.274515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.274515 (E_RNA) where: Base-Base interactions energy: -280.802 where: short stacking energy: -139.677 Base-Backbone interact. energy: -0.913 local terms energy: -135.559522 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -15.898 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -406.528474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.528474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.528474 (E_RNA) where: Base-Base interactions energy: -266.612 where: short stacking energy: -127.475 Base-Backbone interact. energy: 1.848 local terms energy: -141.764449 where: bonds (distance) C4'-P energy: -29.937 bonds (distance) P-C4' energy: -28.199 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -18.632 tors. eta vs tors. theta energy: -34.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -347.573434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.573434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.573434 (E_RNA) where: Base-Base interactions energy: -228.083 where: short stacking energy: -116.099 Base-Backbone interact. energy: -0.106 local terms energy: -119.384907 where: bonds (distance) C4'-P energy: -18.087 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -265.368392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.368392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.368392 (E_RNA) where: Base-Base interactions energy: -169.147 where: short stacking energy: -84.281 Base-Backbone interact. energy: 0.206 local terms energy: -96.427358 where: bonds (distance) C4'-P energy: -22.804 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -21.251 flat angles P-C4'-P energy: -12.255 tors. eta vs tors. theta energy: -16.184 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: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -149.532790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.532790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.532790 (E_RNA) where: Base-Base interactions energy: -68.992 where: short stacking energy: -66.468 Base-Backbone interact. energy: 0.072 local terms energy: -80.612332 where: bonds (distance) C4'-P energy: -18.309 bonds (distance) P-C4' energy: -21.774 flat angles C4'-P-C4' energy: -21.844 flat angles P-C4'-P energy: -8.348 tors. eta vs tors. theta energy: -10.338 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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -531.072314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.072314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.072314 (E_RNA) where: Base-Base interactions energy: -380.790 where: short stacking energy: -147.586 Base-Backbone interact. energy: -0.453 local terms energy: -149.828713 where: bonds (distance) C4'-P energy: -25.388 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -21.314 tors. eta vs tors. theta energy: -39.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -517.454480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.454480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.454480 (E_RNA) where: Base-Base interactions energy: -359.349 where: short stacking energy: -147.348 Base-Backbone interact. energy: -0.172 local terms energy: -157.934041 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -33.415 flat angles C4'-P-C4' energy: -33.699 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -42.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -490.389905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.389905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.389905 (E_RNA) where: Base-Base interactions energy: -343.830 where: short stacking energy: -140.592 Base-Backbone interact. energy: -1.017 local terms energy: -145.543032 where: bonds (distance) C4'-P energy: -28.178 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.258 flat angles P-C4'-P energy: -19.929 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -474.401527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.401527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.401527 (E_RNA) where: Base-Base interactions energy: -324.285 where: short stacking energy: -163.276 Base-Backbone interact. energy: -0.186 local terms energy: -149.931125 where: bonds (distance) C4'-P energy: -23.416 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -478.356561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.356561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.356561 (E_RNA) where: Base-Base interactions energy: -319.197 where: short stacking energy: -155.988 Base-Backbone interact. energy: -0.218 local terms energy: -158.941240 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -35.026 flat angles P-C4'-P energy: -19.547 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: 6, replica: 1 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -391.531878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.531878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.531878 (E_RNA) where: Base-Base interactions energy: -255.127 where: short stacking energy: -116.208 Base-Backbone interact. energy: -1.128 local terms energy: -135.276757 where: bonds (distance) C4'-P energy: -26.796 bonds (distance) P-C4' energy: -24.112 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -19.961 tors. eta vs tors. theta energy: -35.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -384.896077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.896077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.896077 (E_RNA) where: Base-Base interactions energy: -254.682 where: short stacking energy: -114.936 Base-Backbone interact. energy: -0.132 local terms energy: -130.081218 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -32.883 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -16.631 tors. eta vs tors. theta energy: -29.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -340.707780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.707780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.707780 (E_RNA) where: Base-Base interactions energy: -209.791 where: short stacking energy: -88.074 Base-Backbone interact. energy: -0.237 local terms energy: -130.679894 where: bonds (distance) C4'-P energy: -26.173 bonds (distance) P-C4' energy: -27.173 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -21.484 tors. eta vs tors. theta energy: -25.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -296.128605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.128605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.128605 (E_RNA) where: Base-Base interactions energy: -185.808 where: short stacking energy: -93.738 Base-Backbone interact. energy: -0.534 local terms energy: -109.786502 where: bonds (distance) C4'-P energy: -22.688 bonds (distance) P-C4' energy: -28.471 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -16.168 tors. eta vs tors. theta energy: -18.698 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: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -149.906569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.906569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.906569 (E_RNA) where: Base-Base interactions energy: -59.652 where: short stacking energy: -48.319 Base-Backbone interact. energy: -0.234 local terms energy: -90.020648 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -20.916 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -11.168 tors. eta vs tors. theta energy: -3.249 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: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -535.963071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.963071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.963071 (E_RNA) where: Base-Base interactions energy: -371.125 where: short stacking energy: -155.482 Base-Backbone interact. energy: -0.816 local terms energy: -164.022679 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -32.410 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -22.600 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: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -525.365725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.365725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.365725 (E_RNA) where: Base-Base interactions energy: -376.112 where: short stacking energy: -146.190 Base-Backbone interact. energy: -0.692 local terms energy: -148.561240 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.989 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -40.431 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -461.187604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.187604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.187604 (E_RNA) where: Base-Base interactions energy: -324.587 where: short stacking energy: -125.096 Base-Backbone interact. energy: -0.571 local terms energy: -136.030114 where: bonds (distance) C4'-P energy: -24.881 bonds (distance) P-C4' energy: -31.464 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -31.273 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: 4, replica: 7 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -470.266991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.266991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.266991 (E_RNA) where: Base-Base interactions energy: -327.807 where: short stacking energy: -166.896 Base-Backbone interact. energy: -0.004 local terms energy: -142.456166 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -22.486 flat angles C4'-P-C4' energy: -30.214 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -44.791 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: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -470.164446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.164446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.164446 (E_RNA) where: Base-Base interactions energy: -314.501 where: short stacking energy: -149.202 Base-Backbone interact. energy: -1.611 local terms energy: -154.052524 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -42.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -369.387656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.387656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.387656 (E_RNA) where: Base-Base interactions energy: -236.280 where: short stacking energy: -114.713 Base-Backbone interact. energy: -0.156 local terms energy: -132.951942 where: bonds (distance) C4'-P energy: -22.266 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -32.800 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: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -384.200510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.200510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.200510 (E_RNA) where: Base-Base interactions energy: -264.464 where: short stacking energy: -133.638 Base-Backbone interact. energy: -0.523 local terms energy: -119.213685 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -34.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -337.781637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.781637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.781637 (E_RNA) where: Base-Base interactions energy: -218.455 where: short stacking energy: -102.385 Base-Backbone interact. energy: 0.711 local terms energy: -120.036827 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -17.382 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -289.575480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.575480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.575480 (E_RNA) where: Base-Base interactions energy: -167.907 where: short stacking energy: -88.490 Base-Backbone interact. energy: -1.085 local terms energy: -120.583296 where: bonds (distance) C4'-P energy: -29.972 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -20.017 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -17.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -152.647728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.647728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.647728 (E_RNA) where: Base-Base interactions energy: -73.163 where: short stacking energy: -56.759 Base-Backbone interact. energy: -0.174 local terms energy: -79.310667 where: bonds (distance) C4'-P energy: -25.027 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -17.842 flat angles P-C4'-P energy: -11.305 tors. eta vs tors. theta energy: -1.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -533.641772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.641772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.641772 (E_RNA) where: Base-Base interactions energy: -377.485 where: short stacking energy: -155.523 Base-Backbone interact. energy: -0.614 local terms energy: -155.542352 where: bonds (distance) C4'-P energy: -28.518 bonds (distance) P-C4' energy: -31.312 flat angles C4'-P-C4' energy: -28.980 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -43.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -532.879104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.879104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.879104 (E_RNA) where: Base-Base interactions energy: -383.386 where: short stacking energy: -153.753 Base-Backbone interact. energy: 0.697 local terms energy: -150.189595 where: bonds (distance) C4'-P energy: -26.700 bonds (distance) P-C4' energy: -27.081 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -480.681193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.681193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.681193 (E_RNA) where: Base-Base interactions energy: -324.338 where: short stacking energy: -136.624 Base-Backbone interact. energy: -0.389 local terms energy: -155.953406 where: bonds (distance) C4'-P energy: -34.058 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -23.814 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: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -476.472727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.472727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.472727 (E_RNA) where: Base-Base interactions energy: -329.274 where: short stacking energy: -156.867 Base-Backbone interact. energy: -0.131 local terms energy: -147.067190 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -21.180 flat angles C4'-P-C4' energy: -33.287 flat angles P-C4'-P energy: -24.401 tors. eta vs tors. theta energy: -43.723 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: 7 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -461.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.535332 (E_RNA) where: Base-Base interactions energy: -313.991 where: short stacking energy: -155.827 Base-Backbone interact. energy: -0.004 local terms energy: -147.540807 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -31.449 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -43.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -400.377391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.377391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.377391 (E_RNA) where: Base-Base interactions energy: -265.035 where: short stacking energy: -113.062 Base-Backbone interact. energy: -0.151 local terms energy: -135.191028 where: bonds (distance) C4'-P energy: -22.784 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -31.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -388.864348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.864348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.864348 (E_RNA) where: Base-Base interactions energy: -263.218 where: short stacking energy: -127.357 Base-Backbone interact. energy: -0.729 local terms energy: -124.917202 where: bonds (distance) C4'-P energy: -18.743 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -31.293 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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -332.714260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.714260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.714260 (E_RNA) where: Base-Base interactions energy: -214.548 where: short stacking energy: -99.120 Base-Backbone interact. energy: -0.799 local terms energy: -117.366816 where: bonds (distance) C4'-P energy: -20.059 bonds (distance) P-C4' energy: -26.768 flat angles C4'-P-C4' energy: -23.841 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -27.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -278.373901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.373901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.373901 (E_RNA) where: Base-Base interactions energy: -171.148 where: short stacking energy: -99.135 Base-Backbone interact. energy: -0.409 local terms energy: -106.817221 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -23.704 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -14.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -171.228114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.228114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.228114 (E_RNA) where: Base-Base interactions energy: -85.578 where: short stacking energy: -56.155 Base-Backbone interact. energy: -1.382 local terms energy: -84.268432 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -25.849 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -14.731 tors. eta vs tors. theta energy: 3.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -537.064314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.064314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.064314 (E_RNA) where: Base-Base interactions energy: -375.414 where: short stacking energy: -160.289 Base-Backbone interact. energy: -0.110 local terms energy: -161.540593 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -31.307 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -23.121 tors. eta vs tors. theta energy: -46.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -514.915654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.915654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.915654 (E_RNA) where: Base-Base interactions energy: -377.096 where: short stacking energy: -143.015 Base-Backbone interact. energy: -0.892 local terms energy: -136.927990 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -36.393 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: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -484.416013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.416013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.416013 (E_RNA) where: Base-Base interactions energy: -325.567 where: short stacking energy: -153.526 Base-Backbone interact. energy: -0.007 local terms energy: -158.841741 where: bonds (distance) C4'-P energy: -32.437 bonds (distance) P-C4' energy: -29.748 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -463.983768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.983768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.983768 (E_RNA) where: Base-Base interactions energy: -315.871 where: short stacking energy: -139.737 Base-Backbone interact. energy: -1.456 local terms energy: -146.656593 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -32.547 flat angles P-C4'-P energy: -16.358 tors. eta vs tors. theta energy: -35.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -460.785584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.785584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.785584 (E_RNA) where: Base-Base interactions energy: -309.554 where: short stacking energy: -146.907 Base-Backbone interact. energy: -0.007 local terms energy: -151.224659 where: bonds (distance) C4'-P energy: -27.164 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -29.373 flat angles P-C4'-P energy: -20.700 tors. eta vs tors. theta energy: -44.969 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: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -393.523413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.523413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.523413 (E_RNA) where: Base-Base interactions energy: -263.273 where: short stacking energy: -126.633 Base-Backbone interact. energy: -0.115 local terms energy: -130.135211 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -27.356 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -29.009 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: 338 Temperature: 1.200000 Total energy: -373.740041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.740041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.740041 (E_RNA) where: Base-Base interactions energy: -242.859 where: short stacking energy: -109.635 Base-Backbone interact. energy: -0.235 local terms energy: -130.645738 where: bonds (distance) C4'-P energy: -22.790 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -27.925 flat angles P-C4'-P energy: -19.187 tors. eta vs tors. theta energy: -31.107 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -351.863757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.863757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.863757 (E_RNA) where: Base-Base interactions energy: -236.223 where: short stacking energy: -115.534 Base-Backbone interact. energy: 1.085 local terms energy: -116.725686 where: bonds (distance) C4'-P energy: -21.037 bonds (distance) P-C4' energy: -21.981 flat angles C4'-P-C4' energy: -23.027 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -32.021 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -273.301623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.301623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.301623 (E_RNA) where: Base-Base interactions energy: -164.609 where: short stacking energy: -103.191 Base-Backbone interact. energy: -0.067 local terms energy: -108.625849 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -19.676 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -25.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -155.282882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.282882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.282882 (E_RNA) where: Base-Base interactions energy: -63.235 where: short stacking energy: -62.686 Base-Backbone interact. energy: -0.236 local terms energy: -91.812525 where: bonds (distance) C4'-P energy: -25.819 bonds (distance) P-C4' energy: -16.107 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -17.584 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: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -539.865036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.865036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.865036 (E_RNA) where: Base-Base interactions energy: -374.082 where: short stacking energy: -161.857 Base-Backbone interact. energy: -0.576 local terms energy: -165.206421 where: bonds (distance) C4'-P energy: -29.676 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -47.592 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: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -519.940917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.940917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940917 (E_RNA) where: Base-Base interactions energy: -359.448 where: short stacking energy: -149.677 Base-Backbone interact. energy: 1.229 local terms energy: -161.722121 where: bonds (distance) C4'-P energy: -32.332 bonds (distance) P-C4' energy: -34.511 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -38.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -496.349451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.349451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349451 (E_RNA) where: Base-Base interactions energy: -345.395 where: short stacking energy: -157.600 Base-Backbone interact. energy: -0.099 local terms energy: -150.854850 where: bonds (distance) C4'-P energy: -24.821 bonds (distance) P-C4' energy: -28.182 flat angles C4'-P-C4' energy: -30.902 flat angles P-C4'-P energy: -24.582 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: 4, replica: 4 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -464.993932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.993932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.993932 (E_RNA) where: Base-Base interactions energy: -315.720 where: short stacking energy: -134.068 Base-Backbone interact. energy: -1.950 local terms energy: -147.323757 where: bonds (distance) C4'-P energy: -28.708 bonds (distance) P-C4' energy: -29.414 flat angles C4'-P-C4' energy: -33.806 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -34.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -438.988969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.988969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.988969 (E_RNA) where: Base-Base interactions energy: -298.321 where: short stacking energy: -149.916 Base-Backbone interact. energy: -0.054 local terms energy: -140.614160 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -25.069 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -39.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -378.439188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.439188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.439188 (E_RNA) where: Base-Base interactions energy: -255.571 where: short stacking energy: -133.931 Base-Backbone interact. energy: -0.553 local terms energy: -122.314899 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -11.291 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: 7, replica: 1 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -385.072162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.072162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.072162 (E_RNA) where: Base-Base interactions energy: -267.406 where: short stacking energy: -117.071 Base-Backbone interact. energy: -1.161 local terms energy: -116.505252 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -17.062 flat angles C4'-P-C4' energy: -26.011 flat angles P-C4'-P energy: -13.302 tors. eta vs tors. theta energy: -30.187 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -343.529088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.529088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.529088 (E_RNA) where: Base-Base interactions energy: -216.474 where: short stacking energy: -109.563 Base-Backbone interact. energy: 0.328 local terms energy: -127.382838 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -29.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -312.735111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.735111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.735111 (E_RNA) where: Base-Base interactions energy: -198.597 where: short stacking energy: -95.907 Base-Backbone interact. energy: -0.262 local terms energy: -113.876455 where: bonds (distance) C4'-P energy: -23.066 bonds (distance) P-C4' energy: -22.743 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.506 tors. eta vs tors. theta energy: -22.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -156.053579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.053579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.053579 (E_RNA) where: Base-Base interactions energy: -71.193 where: short stacking energy: -41.139 Base-Backbone interact. energy: -0.663 local terms energy: -84.197774 where: bonds (distance) C4'-P energy: -17.538 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -24.603 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -2.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -522.769713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.769713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.769713 (E_RNA) where: Base-Base interactions energy: -378.151 where: short stacking energy: -143.996 Base-Backbone interact. energy: -0.474 local terms energy: -144.143961 where: bonds (distance) C4'-P energy: -26.232 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -38.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -533.209987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.209987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.209987 (E_RNA) where: Base-Base interactions energy: -373.893 where: short stacking energy: -164.560 Base-Backbone interact. energy: -1.081 local terms energy: -158.236038 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.739 tors. eta vs tors. theta energy: -43.782 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -476.691997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.691997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.691997 (E_RNA) where: Base-Base interactions energy: -326.058 where: short stacking energy: -151.705 Base-Backbone interact. energy: -0.104 local terms energy: -150.529650 where: bonds (distance) C4'-P energy: -30.840 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -32.415 flat angles P-C4'-P energy: -21.127 tors. eta vs tors. theta energy: -41.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -446.965197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.965197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.965197 (E_RNA) where: Base-Base interactions energy: -301.045 where: short stacking energy: -139.436 Base-Backbone interact. energy: -0.223 local terms energy: -145.696582 where: bonds (distance) C4'-P energy: -26.084 bonds (distance) P-C4' energy: -32.884 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -36.179 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: 5, replica: 7 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -449.404197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.404197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.404197 (E_RNA) where: Base-Base interactions energy: -287.926 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.000 local terms energy: -161.478086 where: bonds (distance) C4'-P energy: -29.532 bonds (distance) P-C4' energy: -32.411 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -46.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -379.312798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.312798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.312798 (E_RNA) where: Base-Base interactions energy: -247.283 where: short stacking energy: -118.766 Base-Backbone interact. energy: 0.181 local terms energy: -132.210859 where: bonds (distance) C4'-P energy: -30.270 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -17.926 tors. eta vs tors. theta energy: -29.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -417.600652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.600652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.600652 (E_RNA) where: Base-Base interactions energy: -292.794 where: short stacking energy: -125.689 Base-Backbone interact. energy: -0.074 local terms energy: -124.732326 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -20.300 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -346.127825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.127825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.127825 (E_RNA) where: Base-Base interactions energy: -225.490 where: short stacking energy: -105.875 Base-Backbone interact. energy: -0.721 local terms energy: -119.917207 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -24.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -320.001559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.001559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.001559 (E_RNA) where: Base-Base interactions energy: -204.688 where: short stacking energy: -110.735 Base-Backbone interact. energy: -0.199 local terms energy: -115.114737 where: bonds (distance) C4'-P energy: -19.598 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -25.523 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -24.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -147.667747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.667747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.667747 (E_RNA) where: Base-Base interactions energy: -63.665 where: short stacking energy: -56.067 Base-Backbone interact. energy: -0.281 local terms energy: -83.721788 where: bonds (distance) C4'-P energy: -24.353 bonds (distance) P-C4' energy: -26.813 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -3.530 tors. eta vs tors. theta energy: -1.941 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: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -535.619820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.619820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.619820 (E_RNA) where: Base-Base interactions energy: -381.779 where: short stacking energy: -156.171 Base-Backbone interact. energy: -2.746 local terms energy: -151.094480 where: bonds (distance) C4'-P energy: -30.696 bonds (distance) P-C4' energy: -29.222 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -21.283 tors. eta vs tors. theta energy: -38.064 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: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -527.669206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.669206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.669206 (E_RNA) where: Base-Base interactions energy: -363.469 where: short stacking energy: -155.818 Base-Backbone interact. energy: -0.270 local terms energy: -163.929942 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -23.881 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: 3, replica: 3 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -488.637818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.637818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.637818 (E_RNA) where: Base-Base interactions energy: -323.132 where: short stacking energy: -151.291 Base-Backbone interact. energy: -1.570 local terms energy: -163.935579 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -33.755 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -47.341 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -471.841939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.841939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.841939 (E_RNA) where: Base-Base interactions energy: -318.230 where: short stacking energy: -166.002 Base-Backbone interact. energy: -0.127 local terms energy: -153.485069 where: bonds (distance) C4'-P energy: -26.162 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -13.416 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -451.845731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.845731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.845731 (E_RNA) where: Base-Base interactions energy: -307.773 where: short stacking energy: -120.232 Base-Backbone interact. energy: -0.608 local terms energy: -143.464251 where: bonds (distance) C4'-P energy: -29.428 bonds (distance) P-C4' energy: -32.571 flat angles C4'-P-C4' energy: -26.982 flat angles P-C4'-P energy: -22.246 tors. eta vs tors. theta energy: -32.238 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: 8 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -368.394159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.394159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.394159 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -108.197 Base-Backbone interact. energy: -0.086 local terms energy: -126.446959 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -13.674 tors. eta vs tors. theta energy: -29.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -429.916414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.916414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.916414 (E_RNA) where: Base-Base interactions energy: -306.316 where: short stacking energy: -144.564 Base-Backbone interact. energy: 0.100 local terms energy: -123.699846 where: bonds (distance) C4'-P energy: -20.380 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -20.923 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -38.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -339.380975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.380975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.380975 (E_RNA) where: Base-Base interactions energy: -215.204 where: short stacking energy: -107.508 Base-Backbone interact. energy: -0.083 local terms energy: -124.094236 where: bonds (distance) C4'-P energy: -34.132 bonds (distance) P-C4' energy: -18.355 flat angles C4'-P-C4' energy: -25.135 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -25.420 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: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -331.069969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.069969 (E_RNA) where: Base-Base interactions energy: -205.940 where: short stacking energy: -98.897 Base-Backbone interact. energy: -1.228 local terms energy: -123.901962 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -19.161 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: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -142.037437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.037437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.037437 (E_RNA) where: Base-Base interactions energy: -64.970 where: short stacking energy: -51.061 Base-Backbone interact. energy: 0.188 local terms energy: -77.255681 where: bonds (distance) C4'-P energy: -22.251 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -13.736 flat angles P-C4'-P energy: -14.983 tors. eta vs tors. theta energy: -0.609 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -534.207924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.207924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.207924 (E_RNA) where: Base-Base interactions energy: -366.744 where: short stacking energy: -152.396 Base-Backbone interact. energy: -1.441 local terms energy: -166.022916 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -31.513 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -24.098 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -533.785315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.785315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.785315 (E_RNA) where: Base-Base interactions energy: -373.654 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.269 local terms energy: -159.861766 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -28.746 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -21.874 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -482.108696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.108696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108696 (E_RNA) where: Base-Base interactions energy: -328.944 where: short stacking energy: -149.745 Base-Backbone interact. energy: -0.919 local terms energy: -152.245636 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -44.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -466.231869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.231869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.231869 (E_RNA) where: Base-Base interactions energy: -309.894 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.163 local terms energy: -156.174892 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -45.072 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: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -434.975144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.975144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.975144 (E_RNA) where: Base-Base interactions energy: -295.366 where: short stacking energy: -125.525 Base-Backbone interact. energy: -0.237 local terms energy: -139.372244 where: bonds (distance) C4'-P energy: -18.795 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -28.556 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -39.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -386.302691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.302691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.302691 (E_RNA) where: Base-Base interactions energy: -265.029 where: short stacking energy: -115.156 Base-Backbone interact. energy: -0.870 local terms energy: -120.403674 where: bonds (distance) C4'-P energy: -23.681 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -25.251 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -27.741 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: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -427.363983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.363983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.363983 (E_RNA) where: Base-Base interactions energy: -282.088 where: short stacking energy: -139.486 Base-Backbone interact. energy: -0.581 local terms energy: -144.694942 where: bonds (distance) C4'-P energy: -30.683 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -33.520 flat angles P-C4'-P energy: -19.277 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -326.536504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.536504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.536504 (E_RNA) where: Base-Base interactions energy: -204.916 where: short stacking energy: -101.465 Base-Backbone interact. energy: -1.157 local terms energy: -120.463983 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -27.778 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -18.041 tors. eta vs tors. theta energy: -26.331 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -326.157160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.157160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.157160 (E_RNA) where: Base-Base interactions energy: -208.085 where: short stacking energy: -103.757 Base-Backbone interact. energy: -0.106 local terms energy: -117.965651 where: bonds (distance) C4'-P energy: -24.675 bonds (distance) P-C4' energy: -21.758 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -23.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -139.437053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.437053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.437053 (E_RNA) where: Base-Base interactions energy: -51.876 where: short stacking energy: -45.678 Base-Backbone interact. energy: -1.086 local terms energy: -86.475097 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -24.936 flat angles P-C4'-P energy: -7.950 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -539.559063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.559063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.559063 (E_RNA) where: Base-Base interactions energy: -374.323 where: short stacking energy: -162.303 Base-Backbone interact. energy: -0.851 local terms energy: -164.384410 where: bonds (distance) C4'-P energy: -28.005 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -520.896777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.896777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.896777 (E_RNA) where: Base-Base interactions energy: -379.483 where: short stacking energy: -158.173 Base-Backbone interact. energy: -0.288 local terms energy: -141.125443 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -15.382 tors. eta vs tors. theta energy: -39.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -486.206881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.206881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.206881 (E_RNA) where: Base-Base interactions energy: -329.139 where: short stacking energy: -155.591 Base-Backbone interact. energy: -1.458 local terms energy: -155.609066 where: bonds (distance) C4'-P energy: -27.635 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -24.327 tors. eta vs tors. theta energy: -45.090 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: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -461.391440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.391440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.391440 (E_RNA) where: Base-Base interactions energy: -297.403 where: short stacking energy: -148.575 Base-Backbone interact. energy: -0.079 local terms energy: -163.909723 where: bonds (distance) C4'-P energy: -26.076 bonds (distance) P-C4' energy: -32.554 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -45.374 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: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -432.903912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.903912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.903912 (E_RNA) where: Base-Base interactions energy: -306.155 where: short stacking energy: -138.667 Base-Backbone interact. energy: 1.583 local terms energy: -128.332355 where: bonds (distance) C4'-P energy: -20.473 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -27.368 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -439.540084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.540084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.540084 (E_RNA) where: Base-Base interactions energy: -305.541 where: short stacking energy: -138.937 Base-Backbone interact. energy: -0.142 local terms energy: -133.856577 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -19.275 tors. eta vs tors. theta energy: -37.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -384.406097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.406097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.406097 (E_RNA) where: Base-Base interactions energy: -262.136 where: short stacking energy: -121.703 Base-Backbone interact. energy: -1.977 local terms energy: -120.292762 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.608 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -30.781 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -326.267890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.267890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.267890 (E_RNA) where: Base-Base interactions energy: -209.224 where: short stacking energy: -117.918 Base-Backbone interact. energy: 2.842 local terms energy: -119.885375 where: bonds (distance) C4'-P energy: -30.918 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -10.820 tors. eta vs tors. theta energy: -26.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -314.968691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.968691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.968691 (E_RNA) where: Base-Base interactions energy: -210.754 where: short stacking energy: -94.208 Base-Backbone interact. energy: -1.955 local terms energy: -102.259623 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -17.515 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -20.264 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -145.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.150323 (E_RNA) where: Base-Base interactions energy: -59.842 where: short stacking energy: -38.887 Base-Backbone interact. energy: 0.160 local terms energy: -85.468002 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.888 flat angles C4'-P-C4' energy: -12.340 flat angles P-C4'-P energy: -17.489 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: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -524.217541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.217541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.217541 (E_RNA) where: Base-Base interactions energy: -372.401 where: short stacking energy: -143.724 Base-Backbone interact. energy: -0.872 local terms energy: -150.944183 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -39.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -520.348596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.348596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.348596 (E_RNA) where: Base-Base interactions energy: -374.561 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.302 local terms energy: -145.485283 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -26.066 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -36.732 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: 3 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -496.517486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.517486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.517486 (E_RNA) where: Base-Base interactions energy: -345.638 where: short stacking energy: -147.427 Base-Backbone interact. energy: -0.685 local terms energy: -150.195163 where: bonds (distance) C4'-P energy: -19.929 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -465.796636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.796636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.796636 (E_RNA) where: Base-Base interactions energy: -303.620 where: short stacking energy: -147.398 Base-Backbone interact. energy: -0.011 local terms energy: -162.165857 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -29.163 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -21.502 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: 5, replica: 1 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -438.946805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.946805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.946805 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -149.145 Base-Backbone interact. energy: -0.451 local terms energy: -132.450452 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -21.504 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -8.949 tors. eta vs tors. theta energy: -43.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -428.300725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.300725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.300725 (E_RNA) where: Base-Base interactions energy: -292.212 where: short stacking energy: -129.199 Base-Backbone interact. energy: 0.973 local terms energy: -137.062047 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -22.435 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -397.127603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.127603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.127603 (E_RNA) where: Base-Base interactions energy: -261.282 where: short stacking energy: -128.498 Base-Backbone interact. energy: -0.216 local terms energy: -135.629473 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -32.606 flat angles C4'-P-C4' energy: -28.898 flat angles P-C4'-P energy: -20.283 tors. eta vs tors. theta energy: -32.526 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -324.121018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.121018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.121018 (E_RNA) where: Base-Base interactions energy: -200.804 where: short stacking energy: -109.655 Base-Backbone interact. energy: 0.103 local terms energy: -123.420155 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -24.001 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -27.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -295.754176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.754176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.754176 (E_RNA) where: Base-Base interactions energy: -185.939 where: short stacking energy: -89.876 Base-Backbone interact. energy: -0.538 local terms energy: -109.276712 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -23.200 flat angles C4'-P-C4' energy: -22.920 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: -17.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -146.023365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.023365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.023365 (E_RNA) where: Base-Base interactions energy: -59.274 where: short stacking energy: -48.241 Base-Backbone interact. energy: -0.210 local terms energy: -86.539673 where: bonds (distance) C4'-P energy: -24.782 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -15.532 flat angles P-C4'-P energy: -20.795 tors. eta vs tors. theta energy: -0.352 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -527.969180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.969180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.969180 (E_RNA) where: Base-Base interactions energy: -377.375 where: short stacking energy: -148.257 Base-Backbone interact. energy: -1.627 local terms energy: -148.967564 where: bonds (distance) C4'-P energy: -30.995 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -36.059 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: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -494.109615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.109615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.109615 (E_RNA) where: Base-Base interactions energy: -335.497 where: short stacking energy: -153.157 Base-Backbone interact. energy: -0.120 local terms energy: -158.492832 where: bonds (distance) C4'-P energy: -30.604 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -19.909 tors. eta vs tors. theta energy: -45.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -517.458973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.458973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458973 (E_RNA) where: Base-Base interactions energy: -361.613 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.248 local terms energy: -155.597336 where: bonds (distance) C4'-P energy: -26.634 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -28.322 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: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -457.991086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.991086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.991086 (E_RNA) where: Base-Base interactions energy: -306.622 where: short stacking energy: -155.030 Base-Backbone interact. energy: -0.162 local terms energy: -151.206943 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -31.654 flat angles C4'-P-C4' energy: -31.224 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -41.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -451.991723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.991723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.991723 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -142.091 Base-Backbone interact. energy: -0.077 local terms energy: -143.733596 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -39.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -398.644872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.644872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.644872 (E_RNA) where: Base-Base interactions energy: -272.237 where: short stacking energy: -125.395 Base-Backbone interact. energy: -1.131 local terms energy: -125.276841 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -15.922 tors. eta vs tors. theta energy: -29.005 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: 7, replica: 4 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -399.400284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.400284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.400284 (E_RNA) where: Base-Base interactions energy: -271.510 where: short stacking energy: -120.607 Base-Backbone interact. energy: -0.102 local terms energy: -127.788073 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -25.766 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -9.655 tors. eta vs tors. theta energy: -33.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -294.188787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.188787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.188787 (E_RNA) where: Base-Base interactions energy: -185.037 where: short stacking energy: -93.518 Base-Backbone interact. energy: -0.785 local terms energy: -108.366777 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -17.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -335.029674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.029674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.029674 (E_RNA) where: Base-Base interactions energy: -211.753 where: short stacking energy: -101.023 Base-Backbone interact. energy: -1.232 local terms energy: -122.044078 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -24.580 flat angles C4'-P-C4' energy: -31.805 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -21.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -156.689853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.689853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.689853 (E_RNA) where: Base-Base interactions energy: -70.745 where: short stacking energy: -58.932 Base-Backbone interact. energy: -0.215 local terms energy: -85.729291 where: bonds (distance) C4'-P energy: -32.157 bonds (distance) P-C4' energy: -24.668 flat angles C4'-P-C4' energy: -17.307 flat angles P-C4'-P energy: -12.556 tors. eta vs tors. theta energy: 0.958 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -528.761706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.761706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.761706 (E_RNA) where: Base-Base interactions energy: -375.201 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.903 local terms energy: -152.657711 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -31.263 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -38.435 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: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -507.284710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.284710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.284710 (E_RNA) where: Base-Base interactions energy: -350.938 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.048 local terms energy: -156.298064 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -19.768 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -514.984258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.984258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.984258 (E_RNA) where: Base-Base interactions energy: -376.907 where: short stacking energy: -153.197 Base-Backbone interact. energy: -0.494 local terms energy: -137.583168 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -26.693 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -18.158 tors. eta vs tors. theta energy: -39.225 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -466.701584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.701584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.701584 (E_RNA) where: Base-Base interactions energy: -319.075 where: short stacking energy: -166.131 Base-Backbone interact. energy: -0.009 local terms energy: -147.617009 where: bonds (distance) C4'-P energy: -27.692 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -43.808 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: 1 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -443.114622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.114622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.114622 (E_RNA) where: Base-Base interactions energy: -297.070 where: short stacking energy: -142.650 Base-Backbone interact. energy: 0.143 local terms energy: -146.186758 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -39.730 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: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -393.013970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.013970 (E_RNA) where: Base-Base interactions energy: -259.049 where: short stacking energy: -121.808 Base-Backbone interact. energy: -0.104 local terms energy: -133.861726 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -18.295 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: 7, replica: 4 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -413.891497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.891497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.891497 (E_RNA) where: Base-Base interactions energy: -271.097 where: short stacking energy: -130.036 Base-Backbone interact. energy: -0.492 local terms energy: -142.302232 where: bonds (distance) C4'-P energy: -28.259 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -34.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -308.440523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.440523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.440523 (E_RNA) where: Base-Base interactions energy: -204.452 where: short stacking energy: -69.244 Base-Backbone interact. energy: -0.461 local terms energy: -103.527560 where: bonds (distance) C4'-P energy: -26.968 bonds (distance) P-C4' energy: -23.295 flat angles C4'-P-C4' energy: -21.289 flat angles P-C4'-P energy: -15.213 tors. eta vs tors. theta energy: -16.762 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: 5 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -342.987033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.987033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.987033 (E_RNA) where: Base-Base interactions energy: -219.859 where: short stacking energy: -104.598 Base-Backbone interact. energy: 1.050 local terms energy: -124.178204 where: bonds (distance) C4'-P energy: -27.683 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -26.018 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -27.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -181.315288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -181.315288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -181.315288 (E_RNA) where: Base-Base interactions energy: -89.006 where: short stacking energy: -48.857 Base-Backbone interact. energy: -1.294 local terms energy: -91.015444 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -34.146 flat angles C4'-P-C4' energy: -23.166 flat angles P-C4'-P energy: -6.868 tors. eta vs tors. theta energy: -1.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -521.735929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.735929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.735929 (E_RNA) where: Base-Base interactions energy: -370.735 where: short stacking energy: -148.509 Base-Backbone interact. energy: -0.608 local terms energy: -150.393543 where: bonds (distance) C4'-P energy: -32.234 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -19.126 tors. eta vs tors. theta energy: -38.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -518.375972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.375972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.375972 (E_RNA) where: Base-Base interactions energy: -357.760 where: short stacking energy: -139.763 Base-Backbone interact. energy: -1.188 local terms energy: -159.427684 where: bonds (distance) C4'-P energy: -36.448 bonds (distance) P-C4' energy: -27.623 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -35.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -501.928987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928987 (E_RNA) where: Base-Base interactions energy: -348.930 where: short stacking energy: -154.792 Base-Backbone interact. energy: -0.177 local terms energy: -152.821242 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -34.109 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -15.783 tors. eta vs tors. theta energy: -44.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -487.341569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.341569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.341569 (E_RNA) where: Base-Base interactions energy: -338.657 where: short stacking energy: -156.260 Base-Backbone interact. energy: -0.382 local terms energy: -148.303322 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -22.546 flat angles C4'-P-C4' energy: -35.313 flat angles P-C4'-P energy: -22.918 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: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -438.753165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.753165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.753165 (E_RNA) where: Base-Base interactions energy: -288.559 where: short stacking energy: -153.499 Base-Backbone interact. energy: -0.431 local terms energy: -149.762765 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -28.889 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -22.520 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -413.525556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.525556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.525556 (E_RNA) where: Base-Base interactions energy: -281.982 where: short stacking energy: -126.696 Base-Backbone interact. energy: -0.463 local terms energy: -131.080386 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -25.274 flat angles P-C4'-P energy: -21.165 tors. eta vs tors. theta energy: -33.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -383.170444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.170444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.170444 (E_RNA) where: Base-Base interactions energy: -251.172 where: short stacking energy: -114.070 Base-Backbone interact. energy: -0.126 local terms energy: -131.872425 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -26.033 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -17.975 tors. eta vs tors. theta energy: -32.635 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: 8, replica: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -326.423510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.423510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.423510 (E_RNA) where: Base-Base interactions energy: -196.899 where: short stacking energy: -96.210 Base-Backbone interact. energy: -0.378 local terms energy: -129.146902 where: bonds (distance) C4'-P energy: -31.033 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -14.565 tors. eta vs tors. theta energy: -26.787 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: 347 Temperature: 1.300000 Total energy: -283.682353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.682353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.682353 (E_RNA) where: Base-Base interactions energy: -187.820 where: short stacking energy: -90.415 Base-Backbone interact. energy: -1.072 local terms energy: -94.790873 where: bonds (distance) C4'-P energy: -21.269 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -15.670 tors. eta vs tors. theta energy: -13.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -158.221660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.221660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.221660 (E_RNA) where: Base-Base interactions energy: -46.754 where: short stacking energy: -46.754 Base-Backbone interact. energy: -0.611 local terms energy: -110.857264 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -8.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -528.827771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.827771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.827771 (E_RNA) where: Base-Base interactions energy: -373.594 where: short stacking energy: -148.422 Base-Backbone interact. energy: -1.455 local terms energy: -153.778806 where: bonds (distance) C4'-P energy: -29.776 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -27.528 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -41.550 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: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -515.542758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.542758 (E_RNA) where: Base-Base interactions energy: -369.590 where: short stacking energy: -139.721 Base-Backbone interact. energy: -1.011 local terms energy: -144.941295 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -36.678 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -499.727170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.727170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.727170 (E_RNA) where: Base-Base interactions energy: -344.353 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.794 local terms energy: -154.579436 where: bonds (distance) C4'-P energy: -27.143 bonds (distance) P-C4' energy: -32.016 flat angles C4'-P-C4' energy: -30.975 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -45.585 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: 348 Temperature: 1.050000 Total energy: -480.972401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.972401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.972401 (E_RNA) where: Base-Base interactions energy: -321.068 where: short stacking energy: -166.144 Base-Backbone interact. energy: -0.146 local terms energy: -159.758336 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -34.264 flat angles P-C4'-P energy: -19.441 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -437.946680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.946680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.946680 (E_RNA) where: Base-Base interactions energy: -283.825 where: short stacking energy: -132.843 Base-Backbone interact. energy: 0.287 local terms energy: -154.408855 where: bonds (distance) C4'-P energy: -30.227 bonds (distance) P-C4' energy: -30.762 flat angles C4'-P-C4' energy: -33.090 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -41.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -401.366303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.366303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.366303 (E_RNA) where: Base-Base interactions energy: -269.626 where: short stacking energy: -115.935 Base-Backbone interact. energy: -0.235 local terms energy: -131.505766 where: bonds (distance) C4'-P energy: -22.589 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -27.566 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -27.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -345.568814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.568814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.568814 (E_RNA) where: Base-Base interactions energy: -221.938 where: short stacking energy: -101.795 Base-Backbone interact. energy: -0.344 local terms energy: -123.286436 where: bonds (distance) C4'-P energy: -28.608 bonds (distance) P-C4' energy: -30.223 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -24.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -361.191573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.191573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.191573 (E_RNA) where: Base-Base interactions energy: -245.299 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.325 local terms energy: -115.567031 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -17.466 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -25.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -274.464049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.464049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.464049 (E_RNA) where: Base-Base interactions energy: -173.900 where: short stacking energy: -85.046 Base-Backbone interact. energy: 0.737 local terms energy: -101.300980 where: bonds (distance) C4'-P energy: -21.520 bonds (distance) P-C4' energy: -20.381 flat angles C4'-P-C4' energy: -27.886 flat angles P-C4'-P energy: -10.234 tors. eta vs tors. theta energy: -21.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -160.790110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.790110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.790110 (E_RNA) where: Base-Base interactions energy: -75.103 where: short stacking energy: -55.228 Base-Backbone interact. energy: -0.185 local terms energy: -85.501533 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -3.527 tors. eta vs tors. theta energy: -4.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -535.356074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.356074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.356074 (E_RNA) where: Base-Base interactions energy: -377.960 where: short stacking energy: -156.201 Base-Backbone interact. energy: -0.898 local terms energy: -156.497929 where: bonds (distance) C4'-P energy: -31.842 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -27.797 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: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -502.364895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.364895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.364895 (E_RNA) where: Base-Base interactions energy: -338.357 where: short stacking energy: -154.274 Base-Backbone interact. energy: -0.290 local terms energy: -163.718079 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -34.267 flat angles P-C4'-P energy: -26.813 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: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -512.512305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.512305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.512305 (E_RNA) where: Base-Base interactions energy: -361.558 where: short stacking energy: -144.593 Base-Backbone interact. energy: -1.063 local terms energy: -149.891888 where: bonds (distance) C4'-P energy: -20.012 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -26.113 tors. eta vs tors. theta energy: -39.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -462.666757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.666757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.666757 (E_RNA) where: Base-Base interactions energy: -310.744 where: short stacking energy: -148.105 Base-Backbone interact. energy: -0.047 local terms energy: -151.876536 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -41.850 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: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -423.350223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.350223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.350223 (E_RNA) where: Base-Base interactions energy: -286.750 where: short stacking energy: -129.908 Base-Backbone interact. energy: -0.893 local terms energy: -135.706643 where: bonds (distance) C4'-P energy: -20.791 bonds (distance) P-C4' energy: -29.871 flat angles C4'-P-C4' energy: -30.256 flat angles P-C4'-P energy: -17.047 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -394.538916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.538916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.538916 (E_RNA) where: Base-Base interactions energy: -266.932 where: short stacking energy: -128.465 Base-Backbone interact. energy: -0.739 local terms energy: -126.867683 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -24.193 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -29.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -378.576803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.576803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.576803 (E_RNA) where: Base-Base interactions energy: -269.321 where: short stacking energy: -118.089 Base-Backbone interact. energy: 0.641 local terms energy: -109.896757 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -19.262 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -14.092 tors. eta vs tors. theta energy: -23.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -364.193550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.193550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.193550 (E_RNA) where: Base-Base interactions energy: -251.410 where: short stacking energy: -107.374 Base-Backbone interact. energy: -0.063 local terms energy: -112.720263 where: bonds (distance) C4'-P energy: -23.878 bonds (distance) P-C4' energy: -23.439 flat angles C4'-P-C4' energy: -20.493 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: -25.623 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: 9 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -275.788380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.788380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.788380 (E_RNA) where: Base-Base interactions energy: -164.867 where: short stacking energy: -72.377 Base-Backbone interact. energy: -0.442 local terms energy: -110.479170 where: bonds (distance) C4'-P energy: -22.763 bonds (distance) P-C4' energy: -30.853 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -14.013 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: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -164.392147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.392147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.392147 (E_RNA) where: Base-Base interactions energy: -80.876 where: short stacking energy: -49.583 Base-Backbone interact. energy: 0.174 local terms energy: -83.689682 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -16.263 flat angles P-C4'-P energy: -12.213 tors. eta vs tors. theta energy: -3.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -533.620130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.620130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.620130 (E_RNA) where: Base-Base interactions energy: -385.334 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.900 local terms energy: -147.385677 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -25.031 flat angles C4'-P-C4' energy: -32.202 flat angles P-C4'-P energy: -23.236 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: 2, replica: 3 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -511.171915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.171915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.171915 (E_RNA) where: Base-Base interactions energy: -347.278 where: short stacking energy: -162.733 Base-Backbone interact. energy: -0.039 local terms energy: -163.854475 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -43.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -504.678645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.678645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678645 (E_RNA) where: Base-Base interactions energy: -356.735 where: short stacking energy: -137.498 Base-Backbone interact. energy: -1.491 local terms energy: -146.451910 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.189 flat angles P-C4'-P energy: -18.263 tors. eta vs tors. theta energy: -38.055 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: 4, replica: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -453.073453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.073453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.073453 (E_RNA) where: Base-Base interactions energy: -301.863 where: short stacking energy: -132.231 Base-Backbone interact. energy: -0.398 local terms energy: -150.812313 where: bonds (distance) C4'-P energy: -33.676 bonds (distance) P-C4' energy: -24.332 flat angles C4'-P-C4' energy: -31.834 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -39.728 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: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -441.694093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.694093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.694093 (E_RNA) where: Base-Base interactions energy: -312.673 where: short stacking energy: -145.629 Base-Backbone interact. energy: 0.540 local terms energy: -129.561443 where: bonds (distance) C4'-P energy: -24.701 bonds (distance) P-C4' energy: -28.593 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -10.560 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -398.264751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.264751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.264751 (E_RNA) where: Base-Base interactions energy: -268.545 where: short stacking energy: -122.818 Base-Backbone interact. energy: 0.376 local terms energy: -130.096020 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -21.835 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -30.808 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: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -392.611104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.611104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.611104 (E_RNA) where: Base-Base interactions energy: -278.769 where: short stacking energy: -130.205 Base-Backbone interact. energy: -0.253 local terms energy: -113.589161 where: bonds (distance) C4'-P energy: -17.070 bonds (distance) P-C4' energy: -26.749 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -7.092 tors. eta vs tors. theta energy: -35.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -336.516316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.516316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.516316 (E_RNA) where: Base-Base interactions energy: -224.787 where: short stacking energy: -96.364 Base-Backbone interact. energy: -1.353 local terms energy: -110.376918 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -23.863 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -278.755557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.755557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.755557 (E_RNA) where: Base-Base interactions energy: -178.297 where: short stacking energy: -95.042 Base-Backbone interact. energy: -0.117 local terms energy: -100.342277 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -15.648 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -14.418 tors. eta vs tors. theta energy: -23.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -151.868539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.868539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.868539 (E_RNA) where: Base-Base interactions energy: -67.112 where: short stacking energy: -58.407 Base-Backbone interact. energy: 0.809 local terms energy: -85.565715 where: bonds (distance) C4'-P energy: -25.977 bonds (distance) P-C4' energy: -18.307 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -15.964 tors. eta vs tors. theta energy: -4.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -530.798157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.798157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.798157 (E_RNA) where: Base-Base interactions energy: -370.465 where: short stacking energy: -140.824 Base-Backbone interact. energy: -0.291 local terms energy: -160.042017 where: bonds (distance) C4'-P energy: -32.028 bonds (distance) P-C4' energy: -32.989 flat angles C4'-P-C4' energy: -28.633 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -42.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -519.104897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.104897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.104897 (E_RNA) where: Base-Base interactions energy: -370.241 where: short stacking energy: -151.944 Base-Backbone interact. energy: -0.937 local terms energy: -147.926790 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -31.356 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -34.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -506.000614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.000614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.000614 (E_RNA) where: Base-Base interactions energy: -351.837 where: short stacking energy: -156.483 Base-Backbone interact. energy: -1.531 local terms energy: -152.633240 where: bonds (distance) C4'-P energy: -22.780 bonds (distance) P-C4' energy: -30.427 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -26.601 tors. eta vs tors. theta energy: -39.454 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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -432.628622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.628622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.628622 (E_RNA) where: Base-Base interactions energy: -291.349 where: short stacking energy: -140.720 Base-Backbone interact. energy: -0.356 local terms energy: -140.923587 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -21.059 flat angles C4'-P-C4' energy: -34.792 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -36.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -446.954124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.954124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.954124 (E_RNA) where: Base-Base interactions energy: -298.598 where: short stacking energy: -133.431 Base-Backbone interact. energy: 0.332 local terms energy: -148.688152 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.453 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -399.785111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.785111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.785111 (E_RNA) where: Base-Base interactions energy: -277.510 where: short stacking energy: -133.499 Base-Backbone interact. energy: -1.320 local terms energy: -120.955651 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -11.837 tors. eta vs tors. theta energy: -29.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -416.909753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.909753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.909753 (E_RNA) where: Base-Base interactions energy: -285.659 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.027 local terms energy: -131.224034 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -24.150 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -18.867 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: 8, replica: 9 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -300.434806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.434806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.434806 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -109.312 Base-Backbone interact. energy: -0.067 local terms energy: -99.869998 where: bonds (distance) C4'-P energy: -23.475 bonds (distance) P-C4' energy: -25.466 flat angles C4'-P-C4' energy: -22.466 flat angles P-C4'-P energy: -9.360 tors. eta vs tors. theta energy: -19.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -330.866274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.866274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.866274 (E_RNA) where: Base-Base interactions energy: -221.769 where: short stacking energy: -99.479 Base-Backbone interact. energy: 0.399 local terms energy: -109.495895 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -19.432 flat angles P-C4'-P energy: -18.796 tors. eta vs tors. theta energy: -21.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -148.475863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.475863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.475863 (E_RNA) where: Base-Base interactions energy: -53.250 where: short stacking energy: -52.886 Base-Backbone interact. energy: -0.485 local terms energy: -94.740852 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -23.392 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -6.398 tors. eta vs tors. theta energy: -8.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -529.808270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.808270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.808270 (E_RNA) where: Base-Base interactions energy: -370.811 where: short stacking energy: -154.512 Base-Backbone interact. energy: -1.469 local terms energy: -157.528676 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -29.373 flat angles C4'-P-C4' energy: -34.611 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -43.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -531.458147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.458147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.458147 (E_RNA) where: Base-Base interactions energy: -377.168 where: short stacking energy: -146.085 Base-Backbone interact. energy: -0.964 local terms energy: -153.326498 where: bonds (distance) C4'-P energy: -35.083 bonds (distance) P-C4' energy: -22.954 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -509.944697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.944697 (E_RNA) where: Base-Base interactions energy: -353.729 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.757 local terms energy: -155.458390 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -26.101 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -46.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -450.443080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.443080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.443080 (E_RNA) where: Base-Base interactions energy: -312.284 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.137 local terms energy: -138.022499 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.799 flat angles C4'-P-C4' energy: -27.968 flat angles P-C4'-P energy: -21.669 tors. eta vs tors. theta energy: -37.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -440.315610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.315610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.315610 (E_RNA) where: Base-Base interactions energy: -302.587 where: short stacking energy: -132.259 Base-Backbone interact. energy: -0.123 local terms energy: -137.606092 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -23.749 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -411.905434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.905434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.905434 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -117.538 Base-Backbone interact. energy: -0.346 local terms energy: -146.855024 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -22.349 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: 4 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -398.842489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.842489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.842489 (E_RNA) where: Base-Base interactions energy: -276.597 where: short stacking energy: -125.193 Base-Backbone interact. energy: -0.257 local terms energy: -121.987780 where: bonds (distance) C4'-P energy: -21.790 bonds (distance) P-C4' energy: -16.735 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -32.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -321.627724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.627724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.627724 (E_RNA) where: Base-Base interactions energy: -198.163 where: short stacking energy: -98.387 Base-Backbone interact. energy: -0.364 local terms energy: -123.101056 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -17.353 tors. eta vs tors. theta energy: -20.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -343.240289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.240289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.240289 (E_RNA) where: Base-Base interactions energy: -217.454 where: short stacking energy: -109.767 Base-Backbone interact. energy: -0.860 local terms energy: -124.926960 where: bonds (distance) C4'-P energy: -26.854 bonds (distance) P-C4' energy: -18.200 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -140.334288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.334288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.334288 (E_RNA) where: Base-Base interactions energy: -54.504 where: short stacking energy: -44.370 Base-Backbone interact. energy: -0.421 local terms energy: -85.409764 where: bonds (distance) C4'-P energy: -20.747 bonds (distance) P-C4' energy: -24.739 flat angles C4'-P-C4' energy: -21.829 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -0.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -524.185702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.185702 (E_RNA) where: Base-Base interactions energy: -368.322 where: short stacking energy: -152.829 Base-Backbone interact. energy: -0.101 local terms energy: -155.762713 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -32.569 flat angles C4'-P-C4' energy: -35.157 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -40.036 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -516.156566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.156566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.156566 (E_RNA) where: Base-Base interactions energy: -352.673 where: short stacking energy: -156.870 Base-Backbone interact. energy: -0.179 local terms energy: -163.303744 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -34.780 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -47.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -509.396174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.396174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.396174 (E_RNA) where: Base-Base interactions energy: -359.444 where: short stacking energy: -158.167 Base-Backbone interact. energy: -0.356 local terms energy: -149.596370 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -29.575 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.072 tors. eta vs tors. theta energy: -40.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -458.768310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.768310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.768310 (E_RNA) where: Base-Base interactions energy: -316.550 where: short stacking energy: -145.453 Base-Backbone interact. energy: -0.195 local terms energy: -142.023001 where: bonds (distance) C4'-P energy: -24.650 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -38.739 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: 7 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -439.016804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.016804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.016804 (E_RNA) where: Base-Base interactions energy: -295.131 where: short stacking energy: -143.295 Base-Backbone interact. energy: 0.289 local terms energy: -144.175258 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.802 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -33.914 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: 6, replica: 4 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -422.242392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.242392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.242392 (E_RNA) where: Base-Base interactions energy: -285.438 where: short stacking energy: -130.325 Base-Backbone interact. energy: -1.003 local terms energy: -135.801082 where: bonds (distance) C4'-P energy: -26.918 bonds (distance) P-C4' energy: -34.271 flat angles C4'-P-C4' energy: -27.719 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -29.467 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -377.852601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.852601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.852601 (E_RNA) where: Base-Base interactions energy: -244.298 where: short stacking energy: -113.307 Base-Backbone interact. energy: -0.446 local terms energy: -133.108354 where: bonds (distance) C4'-P energy: -20.867 bonds (distance) P-C4' energy: -27.721 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -27.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -346.499755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.499755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.499755 (E_RNA) where: Base-Base interactions energy: -228.483 where: short stacking energy: -118.895 Base-Backbone interact. energy: -0.400 local terms energy: -117.616593 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -20.791 flat angles C4'-P-C4' energy: -23.417 flat angles P-C4'-P energy: -18.902 tors. eta vs tors. theta energy: -27.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -320.760363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.760363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.760363 (E_RNA) where: Base-Base interactions energy: -205.763 where: short stacking energy: -107.630 Base-Backbone interact. energy: 1.899 local terms energy: -116.897315 where: bonds (distance) C4'-P energy: -19.661 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -22.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -147.653704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.653704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.653704 (E_RNA) where: Base-Base interactions energy: -57.963 where: short stacking energy: -50.152 Base-Backbone interact. energy: -0.428 local terms energy: -89.263223 where: bonds (distance) C4'-P energy: -29.739 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -17.871 flat angles P-C4'-P energy: -11.464 tors. eta vs tors. theta energy: -2.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -532.265367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.265367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.265367 (E_RNA) where: Base-Base interactions energy: -371.677 where: short stacking energy: -156.005 Base-Backbone interact. energy: -0.815 local terms energy: -159.773407 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -32.021 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -42.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -518.152527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.152527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.152527 (E_RNA) where: Base-Base interactions energy: -360.496 where: short stacking energy: -160.132 Base-Backbone interact. energy: -1.059 local terms energy: -156.597910 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -21.131 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -502.068100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.068100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.068100 (E_RNA) where: Base-Base interactions energy: -353.043 where: short stacking energy: -137.538 Base-Backbone interact. energy: 0.109 local terms energy: -149.134008 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -29.912 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -33.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -453.088899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.088899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.088899 (E_RNA) where: Base-Base interactions energy: -310.377 where: short stacking energy: -132.546 Base-Backbone interact. energy: -2.522 local terms energy: -140.190508 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -26.242 flat angles C4'-P-C4' energy: -30.325 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -36.934 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: 7 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -456.827749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.827749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.827749 (E_RNA) where: Base-Base interactions energy: -301.006 where: short stacking energy: -143.841 Base-Backbone interact. energy: 0.311 local terms energy: -156.132697 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.196 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -44.556 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: 4 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -401.520531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.520531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.520531 (E_RNA) where: Base-Base interactions energy: -266.482 where: short stacking energy: -126.126 Base-Backbone interact. energy: -0.174 local terms energy: -134.864894 where: bonds (distance) C4'-P energy: -27.648 bonds (distance) P-C4' energy: -27.879 flat angles C4'-P-C4' energy: -27.065 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -30.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -384.943812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.943812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.943812 (E_RNA) where: Base-Base interactions energy: -264.752 where: short stacking energy: -121.716 Base-Backbone interact. energy: -0.195 local terms energy: -119.995895 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -20.715 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -31.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -329.693140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.693140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.693140 (E_RNA) where: Base-Base interactions energy: -210.319 where: short stacking energy: -96.385 Base-Backbone interact. energy: -0.137 local terms energy: -119.236782 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -19.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -325.218027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.218027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.218027 (E_RNA) where: Base-Base interactions energy: -209.191 where: short stacking energy: -98.481 Base-Backbone interact. energy: -0.233 local terms energy: -115.794603 where: bonds (distance) C4'-P energy: -27.788 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -23.158 flat angles P-C4'-P energy: -14.942 tors. eta vs tors. theta energy: -22.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -150.641834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.641834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.641834 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -54.253 Base-Backbone interact. energy: -1.538 local terms energy: -82.428894 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -17.676 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -12.072 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -528.433715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.433715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.433715 (E_RNA) where: Base-Base interactions energy: -370.415 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.361 local terms energy: -157.658509 where: bonds (distance) C4'-P energy: -30.372 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -523.414443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.414443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.414443 (E_RNA) where: Base-Base interactions energy: -367.732 where: short stacking energy: -154.617 Base-Backbone interact. energy: -0.443 local terms energy: -155.239146 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -31.960 flat angles P-C4'-P energy: -21.397 tors. eta vs tors. theta energy: -45.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -499.741060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.741060 (E_RNA) where: Base-Base interactions energy: -363.674 where: short stacking energy: -161.450 Base-Backbone interact. energy: -0.763 local terms energy: -135.304172 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -26.069 flat angles P-C4'-P energy: -21.567 tors. eta vs tors. theta energy: -41.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -458.436214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.436214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.436214 (E_RNA) where: Base-Base interactions energy: -309.855 where: short stacking energy: -152.843 Base-Backbone interact. energy: -0.376 local terms energy: -148.205007 where: bonds (distance) C4'-P energy: -25.906 bonds (distance) P-C4' energy: -25.581 flat angles C4'-P-C4' energy: -32.843 flat angles P-C4'-P energy: -18.852 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: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -428.254999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.254999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.254999 (E_RNA) where: Base-Base interactions energy: -288.805 where: short stacking energy: -130.266 Base-Backbone interact. energy: -0.247 local terms energy: -139.203054 where: bonds (distance) C4'-P energy: -25.893 bonds (distance) P-C4' energy: -29.113 flat angles C4'-P-C4' energy: -27.400 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -36.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -397.256094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.256094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.256094 (E_RNA) where: Base-Base interactions energy: -260.914 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.456 local terms energy: -135.885715 where: bonds (distance) C4'-P energy: -30.078 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -26.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -391.631063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.631063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.631063 (E_RNA) where: Base-Base interactions energy: -262.810 where: short stacking energy: -130.783 Base-Backbone interact. energy: -0.019 local terms energy: -128.802670 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -25.355 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -17.619 tors. eta vs tors. theta energy: -36.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -330.446854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.446854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.446854 (E_RNA) where: Base-Base interactions energy: -213.303 where: short stacking energy: -101.485 Base-Backbone interact. energy: -0.954 local terms energy: -116.190315 where: bonds (distance) C4'-P energy: -28.804 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -22.344 flat angles P-C4'-P energy: -17.889 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -250.130132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.130132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.130132 (E_RNA) where: Base-Base interactions energy: -162.068 where: short stacking energy: -97.151 Base-Backbone interact. energy: -0.635 local terms energy: -87.426495 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -14.677 flat angles C4'-P-C4' energy: -19.121 flat angles P-C4'-P energy: -6.918 tors. eta vs tors. theta energy: -22.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -143.429471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.429471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.429471 (E_RNA) where: Base-Base interactions energy: -53.258 where: short stacking energy: -54.918 Base-Backbone interact. energy: 0.221 local terms energy: -90.392693 where: bonds (distance) C4'-P energy: -24.883 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -15.604 flat angles P-C4'-P energy: -21.308 tors. eta vs tors. theta energy: -4.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -529.857012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.857012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.857012 (E_RNA) where: Base-Base interactions energy: -373.462 where: short stacking energy: -159.047 Base-Backbone interact. energy: -1.586 local terms energy: -154.809425 where: bonds (distance) C4'-P energy: -32.277 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -26.881 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -44.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -516.457641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.457641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.457641 (E_RNA) where: Base-Base interactions energy: -353.340 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.879 local terms energy: -161.238899 where: bonds (distance) C4'-P energy: -30.605 bonds (distance) P-C4' energy: -32.841 flat angles C4'-P-C4' energy: -32.448 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -46.540 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: 3, replica: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -503.981679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.981679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.981679 (E_RNA) where: Base-Base interactions energy: -357.633 where: short stacking energy: -142.875 Base-Backbone interact. energy: -0.165 local terms energy: -146.183720 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -39.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -470.775512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.775512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.775512 (E_RNA) where: Base-Base interactions energy: -322.670 where: short stacking energy: -155.293 Base-Backbone interact. energy: -0.792 local terms energy: -147.312894 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -27.169 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -40.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -434.825717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.825717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.825717 (E_RNA) where: Base-Base interactions energy: -296.122 where: short stacking energy: -152.237 Base-Backbone interact. energy: -0.768 local terms energy: -137.934954 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.679 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: 6, replica: 8 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -386.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.043028 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -126.170 Base-Backbone interact. energy: 0.615 local terms energy: -129.668725 where: bonds (distance) C4'-P energy: -30.456 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -31.050 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -30.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -389.713046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.713046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.713046 (E_RNA) where: Base-Base interactions energy: -264.462 where: short stacking energy: -112.582 Base-Backbone interact. energy: -0.157 local terms energy: -125.093448 where: bonds (distance) C4'-P energy: -28.712 bonds (distance) P-C4' energy: -23.683 flat angles C4'-P-C4' energy: -25.492 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -28.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -330.588431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.588431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.588431 (E_RNA) where: Base-Base interactions energy: -214.395 where: short stacking energy: -109.076 Base-Backbone interact. energy: 0.348 local terms energy: -116.541527 where: bonds (distance) C4'-P energy: -23.873 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.580 flat angles P-C4'-P energy: -14.807 tors. eta vs tors. theta energy: -24.037 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: 356 Temperature: 1.300000 Total energy: -186.905440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.905440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.905440 (E_RNA) where: Base-Base interactions energy: -89.955 where: short stacking energy: -59.481 Base-Backbone interact. energy: -0.357 local terms energy: -96.593720 where: bonds (distance) C4'-P energy: -27.718 bonds (distance) P-C4' energy: -30.812 flat angles C4'-P-C4' energy: -19.220 flat angles P-C4'-P energy: -7.267 tors. eta vs tors. theta energy: -11.577 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: 9 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -238.225718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.225718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.225718 (E_RNA) where: Base-Base interactions energy: -126.585 where: short stacking energy: -66.822 Base-Backbone interact. energy: -0.976 local terms energy: -110.664023 where: bonds (distance) C4'-P energy: -28.223 bonds (distance) P-C4' energy: -34.172 flat angles C4'-P-C4' energy: -21.751 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -9.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -530.834156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.834156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.834156 (E_RNA) where: Base-Base interactions energy: -381.031 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.307 local terms energy: -149.496019 where: bonds (distance) C4'-P energy: -25.479 bonds (distance) P-C4' energy: -28.697 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -15.659 tors. eta vs tors. theta energy: -44.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -514.353241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.353241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.353241 (E_RNA) where: Base-Base interactions energy: -369.667 where: short stacking energy: -155.468 Base-Backbone interact. energy: -0.661 local terms energy: -144.025642 where: bonds (distance) C4'-P energy: -27.412 bonds (distance) P-C4' energy: -27.746 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -12.534 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -502.050416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.050416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.050416 (E_RNA) where: Base-Base interactions energy: -349.251 where: short stacking energy: -156.448 Base-Backbone interact. energy: -0.194 local terms energy: -152.605964 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -31.062 flat angles C4'-P-C4' energy: -27.291 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -44.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -454.499492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.499492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.499492 (E_RNA) where: Base-Base interactions energy: -312.824 where: short stacking energy: -150.051 Base-Backbone interact. energy: 1.419 local terms energy: -143.094876 where: bonds (distance) C4'-P energy: -27.884 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -429.124449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.124449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.124449 (E_RNA) where: Base-Base interactions energy: -289.012 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.018 local terms energy: -140.094424 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -30.174 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -14.312 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -421.045381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.045381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.045381 (E_RNA) where: Base-Base interactions energy: -291.765 where: short stacking energy: -126.987 Base-Backbone interact. energy: -0.198 local terms energy: -129.082502 where: bonds (distance) C4'-P energy: -17.191 bonds (distance) P-C4' energy: -29.545 flat angles C4'-P-C4' energy: -32.500 flat angles P-C4'-P energy: -16.129 tors. eta vs tors. theta energy: -33.717 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: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -400.167875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.167875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.167875 (E_RNA) where: Base-Base interactions energy: -269.188 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.119 local terms energy: -130.861802 where: bonds (distance) C4'-P energy: -28.961 bonds (distance) P-C4' energy: -26.203 flat angles C4'-P-C4' energy: -29.711 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -27.892 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: 5 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -339.959365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.959365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.959365 (E_RNA) where: Base-Base interactions energy: -211.884 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.795 local terms energy: -127.280872 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -32.095 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -18.083 tors. eta vs tors. theta energy: -20.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -165.616339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.616339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.616339 (E_RNA) where: Base-Base interactions energy: -63.449 where: short stacking energy: -62.959 Base-Backbone interact. energy: -0.282 local terms energy: -101.885343 where: bonds (distance) C4'-P energy: -33.207 bonds (distance) P-C4' energy: -21.044 flat angles C4'-P-C4' energy: -17.906 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -12.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -263.891936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.891936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.891936 (E_RNA) where: Base-Base interactions energy: -160.119 where: short stacking energy: -75.142 Base-Backbone interact. energy: -0.710 local terms energy: -103.062943 where: bonds (distance) C4'-P energy: -26.726 bonds (distance) P-C4' energy: -28.107 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -15.285 tors. eta vs tors. theta energy: -7.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -534.758540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.758540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.758540 (E_RNA) where: Base-Base interactions energy: -377.242 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.347 local terms energy: -157.169374 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -27.531 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -18.399 tors. eta vs tors. theta energy: -45.768 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -515.022587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.022587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.022587 (E_RNA) where: Base-Base interactions energy: -369.684 where: short stacking energy: -142.174 Base-Backbone interact. energy: -0.264 local terms energy: -145.074523 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -33.170 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -22.317 tors. eta vs tors. theta energy: -34.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -515.423678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.423678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.423678 (E_RNA) where: Base-Base interactions energy: -349.503 where: short stacking energy: -150.332 Base-Backbone interact. energy: -0.307 local terms energy: -165.613854 where: bonds (distance) C4'-P energy: -31.778 bonds (distance) P-C4' energy: -34.176 flat angles C4'-P-C4' energy: -31.821 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -41.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -468.948085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.948085 (E_RNA) where: Base-Base interactions energy: -325.106 where: short stacking energy: -159.565 Base-Backbone interact. energy: -0.067 local terms energy: -143.775498 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -25.782 flat angles C4'-P-C4' energy: -27.111 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -41.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -425.467006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.467006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.467006 (E_RNA) where: Base-Base interactions energy: -296.027 where: short stacking energy: -141.490 Base-Backbone interact. energy: -0.169 local terms energy: -129.271249 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.809 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -394.968272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.968272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.968272 (E_RNA) where: Base-Base interactions energy: -264.443 where: short stacking energy: -123.085 Base-Backbone interact. energy: -0.555 local terms energy: -129.970826 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -25.000 flat angles P-C4'-P energy: -11.850 tors. eta vs tors. theta energy: -34.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -361.645134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.645134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.645134 (E_RNA) where: Base-Base interactions energy: -226.517 where: short stacking energy: -106.636 Base-Backbone interact. energy: -0.405 local terms energy: -134.723798 where: bonds (distance) C4'-P energy: -26.500 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -21.633 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: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -384.500633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.500633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.500633 (E_RNA) where: Base-Base interactions energy: -253.884 where: short stacking energy: -128.815 Base-Backbone interact. energy: -0.738 local terms energy: -129.878235 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -24.347 tors. eta vs tors. theta energy: -29.402 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -200.913019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.913019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.913019 (E_RNA) where: Base-Base interactions energy: -102.344 where: short stacking energy: -53.591 Base-Backbone interact. energy: 0.046 local terms energy: -98.614316 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -29.665 flat angles C4'-P-C4' energy: -20.159 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -7.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -158.622427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.622427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.622427 (E_RNA) where: Base-Base interactions energy: -63.968 where: short stacking energy: -49.923 Base-Backbone interact. energy: 2.101 local terms energy: -96.755381 where: bonds (distance) C4'-P energy: -32.213 bonds (distance) P-C4' energy: -18.678 flat angles C4'-P-C4' energy: -29.729 flat angles P-C4'-P energy: -11.996 tors. eta vs tors. theta energy: -4.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -527.560907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.560907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.560907 (E_RNA) where: Base-Base interactions energy: -366.462 where: short stacking energy: -154.793 Base-Backbone interact. energy: -1.953 local terms energy: -159.145953 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -46.780 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: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -528.814821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.814821 (E_RNA) where: Base-Base interactions energy: -381.667 where: short stacking energy: -146.914 Base-Backbone interact. energy: -0.776 local terms energy: -146.371271 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -27.255 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -38.545 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: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -500.482055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.482055 (E_RNA) where: Base-Base interactions energy: -355.065 where: short stacking energy: -145.161 Base-Backbone interact. energy: -0.718 local terms energy: -144.699182 where: bonds (distance) C4'-P energy: -29.968 bonds (distance) P-C4' energy: -24.566 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -446.633055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.633055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.633055 (E_RNA) where: Base-Base interactions energy: -306.602 where: short stacking energy: -145.786 Base-Backbone interact. energy: 2.172 local terms energy: -142.203735 where: bonds (distance) C4'-P energy: -26.738 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -37.023 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: 359 Temperature: 1.100000 Total energy: -458.547107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.547107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.547107 (E_RNA) where: Base-Base interactions energy: -300.690 where: short stacking energy: -138.021 Base-Backbone interact. energy: -0.058 local terms energy: -157.798596 where: bonds (distance) C4'-P energy: -31.048 bonds (distance) P-C4' energy: -28.286 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -19.841 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: 6, replica: 5 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -390.015228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.015228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.015228 (E_RNA) where: Base-Base interactions energy: -261.356 where: short stacking energy: -126.638 Base-Backbone interact. energy: 0.702 local terms energy: -129.361519 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -17.182 tors. eta vs tors. theta energy: -33.372 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: 359 Temperature: 1.200000 Total energy: -346.296956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.296956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.296956 (E_RNA) where: Base-Base interactions energy: -218.083 where: short stacking energy: -116.288 Base-Backbone interact. energy: -0.383 local terms energy: -127.831112 where: bonds (distance) C4'-P energy: -22.981 bonds (distance) P-C4' energy: -31.701 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: -32.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -379.822376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.822376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.822376 (E_RNA) where: Base-Base interactions energy: -245.416 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.499 local terms energy: -133.907109 where: bonds (distance) C4'-P energy: -20.326 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -33.874 flat angles P-C4'-P energy: -17.433 tors. eta vs tors. theta energy: -35.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -245.060188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.060188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.060188 (E_RNA) where: Base-Base interactions energy: -152.117 where: short stacking energy: -87.883 Base-Backbone interact. energy: 4.453 local terms energy: -97.396118 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -14.779 flat angles P-C4'-P energy: -14.813 tors. eta vs tors. theta energy: -18.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -145.101722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.101722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.101722 (E_RNA) where: Base-Base interactions energy: -66.948 where: short stacking energy: -52.266 Base-Backbone interact. energy: -0.354 local terms energy: -77.800226 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -24.070 flat angles C4'-P-C4' energy: -20.011 flat angles P-C4'-P energy: -21.824 tors. eta vs tors. theta energy: 4.835 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -539.633232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.633232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.633232 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -151.472 Base-Backbone interact. energy: -0.152 local terms energy: -152.069465 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -35.401 flat angles P-C4'-P energy: -26.283 tors. eta vs tors. theta energy: -37.641 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: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -519.012023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.012023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.012023 (E_RNA) where: Base-Base interactions energy: -356.393 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.460 local terms energy: -162.159483 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -18.043 tors. eta vs tors. theta energy: -43.673 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -505.178520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.178520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.178520 (E_RNA) where: Base-Base interactions energy: -354.284 where: short stacking energy: -151.765 Base-Backbone interact. energy: -0.128 local terms energy: -150.766196 where: bonds (distance) C4'-P energy: -27.934 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -42.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -447.482354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.482354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.482354 (E_RNA) where: Base-Base interactions energy: -304.399 where: short stacking energy: -131.054 Base-Backbone interact. energy: 0.824 local terms energy: -143.906906 where: bonds (distance) C4'-P energy: -30.606 bonds (distance) P-C4' energy: -31.608 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -30.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -446.427610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.427610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.427610 (E_RNA) where: Base-Base interactions energy: -296.942 where: short stacking energy: -140.917 Base-Backbone interact. energy: -0.065 local terms energy: -149.421333 where: bonds (distance) C4'-P energy: -27.491 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.258 tors. eta vs tors. theta energy: -41.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -369.139414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.139414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.139414 (E_RNA) where: Base-Base interactions energy: -233.285 where: short stacking energy: -116.905 Base-Backbone interact. energy: 0.567 local terms energy: -136.421615 where: bonds (distance) C4'-P energy: -23.612 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -33.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -371.797641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.797641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.797641 (E_RNA) where: Base-Base interactions energy: -257.011 where: short stacking energy: -117.811 Base-Backbone interact. energy: -0.341 local terms energy: -114.446212 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -31.938 flat angles C4'-P-C4' energy: -18.523 flat angles P-C4'-P energy: -18.329 tors. eta vs tors. theta energy: -27.240 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: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -357.867815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.867815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.867815 (E_RNA) where: Base-Base interactions energy: -230.443 where: short stacking energy: -130.802 Base-Backbone interact. energy: -0.040 local terms energy: -127.385521 where: bonds (distance) C4'-P energy: -32.757 bonds (distance) P-C4' energy: -20.183 flat angles C4'-P-C4' energy: -34.686 flat angles P-C4'-P energy: -8.007 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: 9 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -248.361995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.361995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.361995 (E_RNA) where: Base-Base interactions energy: -135.561 where: short stacking energy: -76.091 Base-Backbone interact. energy: -0.244 local terms energy: -112.556260 where: bonds (distance) C4'-P energy: -19.895 bonds (distance) P-C4' energy: -33.337 flat angles C4'-P-C4' energy: -24.040 flat angles P-C4'-P energy: -15.406 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -147.356231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.356231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.356231 (E_RNA) where: Base-Base interactions energy: -63.898 where: short stacking energy: -41.324 Base-Backbone interact. energy: -1.111 local terms energy: -82.347429 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -20.000 flat angles C4'-P-C4' energy: -27.104 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: 6.023 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: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -538.546073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.546073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.546073 (E_RNA) where: Base-Base interactions energy: -381.090 where: short stacking energy: -150.491 Base-Backbone interact. energy: -0.232 local terms energy: -157.224705 where: bonds (distance) C4'-P energy: -33.774 bonds (distance) P-C4' energy: -29.773 flat angles C4'-P-C4' energy: -36.312 flat angles P-C4'-P energy: -19.716 tors. eta vs tors. theta energy: -37.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -523.367334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.367334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.367334 (E_RNA) where: Base-Base interactions energy: -369.707 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.566 local terms energy: -153.095049 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -500.297861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.297861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.297861 (E_RNA) where: Base-Base interactions energy: -350.567 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.356 local terms energy: -149.375699 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -30.811 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -40.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -454.453392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.453392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.453392 (E_RNA) where: Base-Base interactions energy: -306.059 where: short stacking energy: -146.969 Base-Backbone interact. energy: -0.080 local terms energy: -148.314534 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -39.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -448.927588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.927588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.927588 (E_RNA) where: Base-Base interactions energy: -308.995 where: short stacking energy: -137.033 Base-Backbone interact. energy: -0.009 local terms energy: -139.924028 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -26.107 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -383.323640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.323640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.323640 (E_RNA) where: Base-Base interactions energy: -262.246 where: short stacking energy: -123.316 Base-Backbone interact. energy: -0.582 local terms energy: -120.495155 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -29.680 flat angles P-C4'-P energy: -12.734 tors. eta vs tors. theta energy: -32.248 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: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -352.111922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.111922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.111922 (E_RNA) where: Base-Base interactions energy: -233.094 where: short stacking energy: -120.207 Base-Backbone interact. energy: -0.471 local terms energy: -118.546539 where: bonds (distance) C4'-P energy: -25.396 bonds (distance) P-C4' energy: -23.160 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -27.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -362.537300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.537300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.537300 (E_RNA) where: Base-Base interactions energy: -240.476 where: short stacking energy: -118.928 Base-Backbone interact. energy: -0.148 local terms energy: -121.913557 where: bonds (distance) C4'-P energy: -21.982 bonds (distance) P-C4' energy: -22.398 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -25.035 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: 9 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -246.265644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.265644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.265644 (E_RNA) where: Base-Base interactions energy: -145.434 where: short stacking energy: -90.833 Base-Backbone interact. energy: 0.258 local terms energy: -101.089300 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -28.788 flat angles C4'-P-C4' energy: -17.674 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -15.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -150.240451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.240451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.240451 (E_RNA) where: Base-Base interactions energy: -69.043 where: short stacking energy: -48.148 Base-Backbone interact. energy: -0.803 local terms energy: -80.394450 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.935 flat angles C4'-P-C4' energy: -17.732 flat angles P-C4'-P energy: -8.197 tors. eta vs tors. theta energy: -6.560 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -540.092682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.092682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.092682 (E_RNA) where: Base-Base interactions energy: -379.743 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.354 local terms energy: -159.996550 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -33.066 flat angles C4'-P-C4' energy: -31.753 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -512.252718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.252718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.252718 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -141.878 Base-Backbone interact. energy: -1.030 local terms energy: -139.301517 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -25.453 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -34.870 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: 6 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -506.022261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.022261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.022261 (E_RNA) where: Base-Base interactions energy: -344.740 where: short stacking energy: -160.770 Base-Backbone interact. energy: -1.618 local terms energy: -159.664232 where: bonds (distance) C4'-P energy: -29.786 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -42.220 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: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -466.346228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.346228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.346228 (E_RNA) where: Base-Base interactions energy: -315.230 where: short stacking energy: -146.371 Base-Backbone interact. energy: -0.098 local terms energy: -151.018668 where: bonds (distance) C4'-P energy: -26.413 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -34.450 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -43.943 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: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -449.892072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.892072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.892072 (E_RNA) where: Base-Base interactions energy: -319.024 where: short stacking energy: -129.837 Base-Backbone interact. energy: 2.250 local terms energy: -133.117181 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -28.652 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -34.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -390.677691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.677691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.677691 (E_RNA) where: Base-Base interactions energy: -262.923 where: short stacking energy: -122.231 Base-Backbone interact. energy: -0.211 local terms energy: -127.543499 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -31.916 flat angles P-C4'-P energy: -16.955 tors. eta vs tors. theta energy: -31.725 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: 362 Temperature: 1.200000 Total energy: -359.386108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.386108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.386108 (E_RNA) where: Base-Base interactions energy: -240.809 where: short stacking energy: -111.723 Base-Backbone interact. energy: -1.131 local terms energy: -117.446942 where: bonds (distance) C4'-P energy: -22.691 bonds (distance) P-C4' energy: -24.769 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -15.220 tors. eta vs tors. theta energy: -28.065 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: 8, replica: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -340.229917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.229917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.229917 (E_RNA) where: Base-Base interactions energy: -227.115 where: short stacking energy: -101.374 Base-Backbone interact. energy: -0.486 local terms energy: -112.628908 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -20.596 flat angles C4'-P-C4' energy: -27.195 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -17.738 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -222.776425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.776425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.776425 (E_RNA) where: Base-Base interactions energy: -121.195 where: short stacking energy: -61.643 Base-Backbone interact. energy: -0.428 local terms energy: -101.153356 where: bonds (distance) C4'-P energy: -27.069 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -25.761 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -7.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -143.537949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.537949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.537949 (E_RNA) where: Base-Base interactions energy: -64.379 where: short stacking energy: -50.741 Base-Backbone interact. energy: -0.654 local terms energy: -78.505466 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -17.685 flat angles C4'-P-C4' energy: -26.702 flat angles P-C4'-P energy: -7.061 tors. eta vs tors. theta energy: -4.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -535.515398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.515398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.515398 (E_RNA) where: Base-Base interactions energy: -373.949 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.756 local terms energy: -160.810371 where: bonds (distance) C4'-P energy: -33.255 bonds (distance) P-C4' energy: -31.278 flat angles C4'-P-C4' energy: -29.297 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -43.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -514.407991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.407991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.407991 (E_RNA) where: Base-Base interactions energy: -353.171 where: short stacking energy: -157.318 Base-Backbone interact. energy: -0.093 local terms energy: -161.144069 where: bonds (distance) C4'-P energy: -29.466 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -37.287 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -45.690 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -518.335204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.335204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.335204 (E_RNA) where: Base-Base interactions energy: -371.420 where: short stacking energy: -145.344 Base-Backbone interact. energy: 1.541 local terms energy: -148.456019 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -32.626 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -34.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -470.504355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.504355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.504355 (E_RNA) where: Base-Base interactions energy: -314.530 where: short stacking energy: -154.002 Base-Backbone interact. energy: -1.303 local terms energy: -154.671838 where: bonds (distance) C4'-P energy: -28.538 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -29.315 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -45.995 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -455.924481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.924481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.924481 (E_RNA) where: Base-Base interactions energy: -317.926 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.249 local terms energy: -137.749412 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -28.402 flat angles C4'-P-C4' energy: -27.344 flat angles P-C4'-P energy: -22.468 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: 1 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -397.113483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.113483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.113483 (E_RNA) where: Base-Base interactions energy: -258.323 where: short stacking energy: -132.446 Base-Backbone interact. energy: -0.025 local terms energy: -138.765287 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -32.322 flat angles C4'-P-C4' energy: -28.592 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -382.818827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.818827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.818827 (E_RNA) where: Base-Base interactions energy: -253.256 where: short stacking energy: -113.578 Base-Backbone interact. energy: -0.080 local terms energy: -129.482285 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -25.561 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -32.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -339.662018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.662018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.662018 (E_RNA) where: Base-Base interactions energy: -229.099 where: short stacking energy: -108.916 Base-Backbone interact. energy: 0.250 local terms energy: -110.813055 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -22.793 flat angles P-C4'-P energy: -12.735 tors. eta vs tors. theta energy: -20.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -279.458236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.458236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.458236 (E_RNA) where: Base-Base interactions energy: -171.890 where: short stacking energy: -85.839 Base-Backbone interact. energy: 0.105 local terms energy: -107.672330 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -21.430 flat angles C4'-P-C4' energy: -23.934 flat angles P-C4'-P energy: -18.716 tors. eta vs tors. theta energy: -16.802 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: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -151.800422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.800422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.800422 (E_RNA) where: Base-Base interactions energy: -62.211 where: short stacking energy: -44.007 Base-Backbone interact. energy: -0.765 local terms energy: -88.824455 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -23.314 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: 4.304 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -525.948371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.948371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.948371 (E_RNA) where: Base-Base interactions energy: -372.383 where: short stacking energy: -158.478 Base-Backbone interact. energy: -1.585 local terms energy: -151.979944 where: bonds (distance) C4'-P energy: -30.923 bonds (distance) P-C4' energy: -25.328 flat angles C4'-P-C4' energy: -32.376 flat angles P-C4'-P energy: -23.881 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: 2, replica: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -504.921215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.921215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.921215 (E_RNA) where: Base-Base interactions energy: -352.894 where: short stacking energy: -147.517 Base-Backbone interact. energy: -0.729 local terms energy: -151.298434 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -34.273 flat angles P-C4'-P energy: -19.480 tors. eta vs tors. theta energy: -42.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -474.546296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.546296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.546296 (E_RNA) where: Base-Base interactions energy: -320.092 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.011 local terms energy: -154.442594 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -46.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -494.537103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.537103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.537103 (E_RNA) where: Base-Base interactions energy: -349.070 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.209 local terms energy: -145.258388 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -42.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -459.607186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.607186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.607186 (E_RNA) where: Base-Base interactions energy: -314.275 where: short stacking energy: -140.210 Base-Backbone interact. energy: -1.188 local terms energy: -144.143949 where: bonds (distance) C4'-P energy: -30.574 bonds (distance) P-C4' energy: -21.760 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -25.010 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: 6, replica: 1 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -375.139979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.139979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.139979 (E_RNA) where: Base-Base interactions energy: -241.397 where: short stacking energy: -126.097 Base-Backbone interact. energy: -0.257 local terms energy: -133.486725 where: bonds (distance) C4'-P energy: -24.230 bonds (distance) P-C4' energy: -25.426 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -31.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -378.738332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.738332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.738332 (E_RNA) where: Base-Base interactions energy: -254.364 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.657 local terms energy: -123.718168 where: bonds (distance) C4'-P energy: -25.766 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -11.249 tors. eta vs tors. theta energy: -29.414 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: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -355.041742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.041742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.041742 (E_RNA) where: Base-Base interactions energy: -225.726 where: short stacking energy: -120.124 Base-Backbone interact. energy: -0.821 local terms energy: -128.494903 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -24.515 flat angles C4'-P-C4' energy: -30.669 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -31.896 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -252.905814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.905814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.905814 (E_RNA) where: Base-Base interactions energy: -154.237 where: short stacking energy: -73.432 Base-Backbone interact. energy: 1.832 local terms energy: -100.501067 where: bonds (distance) C4'-P energy: -19.070 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -27.434 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -14.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -148.393052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.393052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.393052 (E_RNA) where: Base-Base interactions energy: -64.133 where: short stacking energy: -55.681 Base-Backbone interact. energy: -0.142 local terms energy: -84.117365 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -22.806 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -12.781 tors. eta vs tors. theta energy: 0.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -534.010404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.010404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.010404 (E_RNA) where: Base-Base interactions energy: -374.936 where: short stacking energy: -163.819 Base-Backbone interact. energy: -0.285 local terms energy: -158.789226 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -25.650 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -42.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -488.455902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.455902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.455902 (E_RNA) where: Base-Base interactions energy: -328.989 where: short stacking energy: -168.488 Base-Backbone interact. energy: -0.001 local terms energy: -159.466543 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -23.642 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: 6 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -500.246646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.246646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.246646 (E_RNA) where: Base-Base interactions energy: -354.604 where: short stacking energy: -161.162 Base-Backbone interact. energy: -0.620 local terms energy: -145.022209 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -45.642 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -494.389531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.389531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.389531 (E_RNA) where: Base-Base interactions energy: -342.297 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.876 local terms energy: -151.216293 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -22.674 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -448.584654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.584654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.584654 (E_RNA) where: Base-Base interactions energy: -303.476 where: short stacking energy: -131.321 Base-Backbone interact. energy: -1.714 local terms energy: -143.393959 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -31.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -410.574676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.574676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.574676 (E_RNA) where: Base-Base interactions energy: -278.019 where: short stacking energy: -122.107 Base-Backbone interact. energy: 1.226 local terms energy: -133.781727 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -30.662 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -28.982 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: 1 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -357.955223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.955223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.955223 (E_RNA) where: Base-Base interactions energy: -235.114 where: short stacking energy: -106.637 Base-Backbone interact. energy: -0.274 local terms energy: -122.567180 where: bonds (distance) C4'-P energy: -25.098 bonds (distance) P-C4' energy: -24.393 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -23.432 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: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -347.254418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.254418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.254418 (E_RNA) where: Base-Base interactions energy: -221.673 where: short stacking energy: -108.070 Base-Backbone interact. energy: -0.274 local terms energy: -125.307257 where: bonds (distance) C4'-P energy: -18.536 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -205.131642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.131642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.131642 (E_RNA) where: Base-Base interactions energy: -118.977 where: short stacking energy: -68.769 Base-Backbone interact. energy: -0.489 local terms energy: -85.665073 where: bonds (distance) C4'-P energy: -17.841 bonds (distance) P-C4' energy: -22.591 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: -8.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -147.902057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.902057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.902057 (E_RNA) where: Base-Base interactions energy: -55.066 where: short stacking energy: -38.283 Base-Backbone interact. energy: 0.182 local terms energy: -93.017944 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -26.298 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: 4.660 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: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -526.597553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.597553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.597553 (E_RNA) where: Base-Base interactions energy: -375.187 where: short stacking energy: -149.995 Base-Backbone interact. energy: -0.919 local terms energy: -150.491237 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -23.529 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -41.890 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: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -494.820207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.820207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.820207 (E_RNA) where: Base-Base interactions energy: -328.687 where: short stacking energy: -165.990 Base-Backbone interact. energy: -0.603 local terms energy: -165.530052 where: bonds (distance) C4'-P energy: -29.007 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -22.261 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -504.781371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.781371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.781371 (E_RNA) where: Base-Base interactions energy: -360.804 where: short stacking energy: -147.635 Base-Backbone interact. energy: -0.597 local terms energy: -143.380908 where: bonds (distance) C4'-P energy: -28.386 bonds (distance) P-C4' energy: -26.755 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -38.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -486.907320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.907320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.907320 (E_RNA) where: Base-Base interactions energy: -351.214 where: short stacking energy: -158.357 Base-Backbone interact. energy: 0.023 local terms energy: -135.716496 where: bonds (distance) C4'-P energy: -29.991 bonds (distance) P-C4' energy: -16.073 flat angles C4'-P-C4' energy: -28.987 flat angles P-C4'-P energy: -18.145 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -452.268797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.268797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.268797 (E_RNA) where: Base-Base interactions energy: -310.277 where: short stacking energy: -137.200 Base-Backbone interact. energy: -1.607 local terms energy: -140.385073 where: bonds (distance) C4'-P energy: -27.345 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -401.526500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.526500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.526500 (E_RNA) where: Base-Base interactions energy: -262.590 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.028 local terms energy: -138.908692 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -26.097 flat angles C4'-P-C4' energy: -27.814 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -38.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -374.540638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.540638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.540638 (E_RNA) where: Base-Base interactions energy: -254.740 where: short stacking energy: -124.108 Base-Backbone interact. energy: -0.186 local terms energy: -119.615037 where: bonds (distance) C4'-P energy: -18.029 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -28.385 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: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -347.569853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.569853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.569853 (E_RNA) where: Base-Base interactions energy: -219.083 where: short stacking energy: -112.411 Base-Backbone interact. energy: -1.347 local terms energy: -127.139960 where: bonds (distance) C4'-P energy: -25.176 bonds (distance) P-C4' energy: -19.826 flat angles C4'-P-C4' energy: -30.349 flat angles P-C4'-P energy: -18.860 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: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -173.199608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.199608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.199608 (E_RNA) where: Base-Base interactions energy: -73.933 where: short stacking energy: -66.264 Base-Backbone interact. energy: 0.457 local terms energy: -99.724029 where: bonds (distance) C4'-P energy: -22.113 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -13.170 tors. eta vs tors. theta energy: -4.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -183.240112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.240112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.240112 (E_RNA) where: Base-Base interactions energy: -96.004 where: short stacking energy: -64.550 Base-Backbone interact. energy: -0.446 local terms energy: -86.790302 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -20.101 flat angles C4'-P-C4' energy: -24.468 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -3.394 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: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -532.348889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.348889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.348889 (E_RNA) where: Base-Base interactions energy: -378.576 where: short stacking energy: -156.107 Base-Backbone interact. energy: 0.813 local terms energy: -154.584979 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -39.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -511.343611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.343611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.343611 (E_RNA) where: Base-Base interactions energy: -349.644 where: short stacking energy: -154.479 Base-Backbone interact. energy: -0.773 local terms energy: -160.927025 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -21.385 tors. eta vs tors. theta energy: -46.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -481.672511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.672511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.672511 (E_RNA) where: Base-Base interactions energy: -325.495 where: short stacking energy: -167.031 Base-Backbone interact. energy: -0.220 local terms energy: -155.958224 where: bonds (distance) C4'-P energy: -26.791 bonds (distance) P-C4' energy: -24.364 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -492.049020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.049020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.049020 (E_RNA) where: Base-Base interactions energy: -339.426 where: short stacking energy: -139.066 Base-Backbone interact. energy: -0.236 local terms energy: -152.387500 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -13.688 tors. eta vs tors. theta energy: -43.022 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: 4 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -450.823318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.823318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.823318 (E_RNA) where: Base-Base interactions energy: -311.123 where: short stacking energy: -132.327 Base-Backbone interact. energy: -1.397 local terms energy: -138.304222 where: bonds (distance) C4'-P energy: -25.472 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -20.196 tors. eta vs tors. theta energy: -35.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -398.167870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.167870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.167870 (E_RNA) where: Base-Base interactions energy: -257.650 where: short stacking energy: -119.030 Base-Backbone interact. energy: -0.368 local terms energy: -140.149750 where: bonds (distance) C4'-P energy: -33.047 bonds (distance) P-C4' energy: -25.893 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -31.644 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: 5 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -368.109596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.109596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.109596 (E_RNA) where: Base-Base interactions energy: -244.410 where: short stacking energy: -119.754 Base-Backbone interact. energy: -0.134 local terms energy: -123.565743 where: bonds (distance) C4'-P energy: -31.224 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -21.406 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -29.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -354.438441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.438441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.438441 (E_RNA) where: Base-Base interactions energy: -223.559 where: short stacking energy: -103.593 Base-Backbone interact. energy: -0.094 local terms energy: -130.785220 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -20.522 flat angles C4'-P-C4' energy: -31.995 flat angles P-C4'-P energy: -20.069 tors. eta vs tors. theta energy: -27.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -161.920652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.920652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.920652 (E_RNA) where: Base-Base interactions energy: -72.410 where: short stacking energy: -56.296 Base-Backbone interact. energy: -0.425 local terms energy: -89.085622 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -17.983 flat angles P-C4'-P energy: -16.217 tors. eta vs tors. theta energy: -1.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -160.616464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.616464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.616464 (E_RNA) where: Base-Base interactions energy: -59.987 where: short stacking energy: -47.601 Base-Backbone interact. energy: -1.940 local terms energy: -98.689746 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -23.156 flat angles P-C4'-P energy: -17.369 tors. eta vs tors. theta energy: -5.963 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -533.491384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.491384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.491384 (E_RNA) where: Base-Base interactions energy: -371.002 where: short stacking energy: -157.039 Base-Backbone interact. energy: -1.417 local terms energy: -161.072290 where: bonds (distance) C4'-P energy: -26.254 bonds (distance) P-C4' energy: -31.748 flat angles C4'-P-C4' energy: -34.654 flat angles P-C4'-P energy: -24.125 tors. eta vs tors. theta energy: -44.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -519.379395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.379395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.379395 (E_RNA) where: Base-Base interactions energy: -355.531 where: short stacking energy: -153.927 Base-Backbone interact. energy: -1.554 local terms energy: -162.293998 where: bonds (distance) C4'-P energy: -27.424 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -494.296049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.296049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.296049 (E_RNA) where: Base-Base interactions energy: -339.060 where: short stacking energy: -142.676 Base-Backbone interact. energy: -0.949 local terms energy: -154.287425 where: bonds (distance) C4'-P energy: -29.755 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -36.084 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -453.442186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.442186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.442186 (E_RNA) where: Base-Base interactions energy: -310.634 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.388 local terms energy: -142.420343 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -18.550 flat angles C4'-P-C4' energy: -32.975 flat angles P-C4'-P energy: -20.717 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: 5, replica: 8 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -400.127590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.127590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.127590 (E_RNA) where: Base-Base interactions energy: -276.764 where: short stacking energy: -129.485 Base-Backbone interact. energy: -0.175 local terms energy: -123.188381 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -21.295 tors. eta vs tors. theta energy: -32.117 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: 368 Temperature: 1.150000 Total energy: -447.592012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.592012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.592012 (E_RNA) where: Base-Base interactions energy: -323.140 where: short stacking energy: -146.596 Base-Backbone interact. energy: -0.479 local terms energy: -123.973461 where: bonds (distance) C4'-P energy: -16.412 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -18.061 tors. eta vs tors. theta energy: -43.094 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: 5 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -368.898485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.898485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.898485 (E_RNA) where: Base-Base interactions energy: -238.128 where: short stacking energy: -114.702 Base-Backbone interact. energy: -0.546 local terms energy: -130.224750 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -28.759 flat angles P-C4'-P energy: -17.201 tors. eta vs tors. theta energy: -27.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -346.339674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.339674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.339674 (E_RNA) where: Base-Base interactions energy: -232.205 where: short stacking energy: -104.680 Base-Backbone interact. energy: 2.386 local terms energy: -116.520101 where: bonds (distance) C4'-P energy: -20.048 bonds (distance) P-C4' energy: -29.206 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -16.229 tors. eta vs tors. theta energy: -24.657 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: 9, replica: 9 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -189.834304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.834304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.834304 (E_RNA) where: Base-Base interactions energy: -87.522 where: short stacking energy: -50.610 Base-Backbone interact. energy: -0.512 local terms energy: -101.800149 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -34.316 flat angles C4'-P-C4' energy: -24.971 flat angles P-C4'-P energy: -13.014 tors. eta vs tors. theta energy: -2.140 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -140.623708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.623708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.623708 (E_RNA) where: Base-Base interactions energy: -58.811 where: short stacking energy: -42.564 Base-Backbone interact. energy: -1.375 local terms energy: -80.437605 where: bonds (distance) C4'-P energy: -25.389 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -16.679 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: 7.226 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -533.131865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.131865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.131865 (E_RNA) where: Base-Base interactions energy: -378.172 where: short stacking energy: -157.612 Base-Backbone interact. energy: -2.331 local terms energy: -152.628943 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -30.518 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -20.624 tors. eta vs tors. theta energy: -45.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -509.468752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.468752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.468752 (E_RNA) where: Base-Base interactions energy: -362.373 where: short stacking energy: -159.255 Base-Backbone interact. energy: -0.110 local terms energy: -146.986158 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -29.569 flat angles C4'-P-C4' energy: -27.401 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -42.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -498.317996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.317996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.317996 (E_RNA) where: Base-Base interactions energy: -341.807 where: short stacking energy: -148.499 Base-Backbone interact. energy: -1.550 local terms energy: -154.961598 where: bonds (distance) C4'-P energy: -28.202 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -21.964 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: 4, replica: 7 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -468.109422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.109422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.109422 (E_RNA) where: Base-Base interactions energy: -316.372 where: short stacking energy: -156.235 Base-Backbone interact. energy: 1.503 local terms energy: -153.240790 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -32.693 flat angles C4'-P-C4' energy: -34.680 flat angles P-C4'-P energy: -25.115 tors. eta vs tors. theta energy: -41.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -400.717697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.717697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.717697 (E_RNA) where: Base-Base interactions energy: -261.159 where: short stacking energy: -132.058 Base-Backbone interact. energy: -0.045 local terms energy: -139.514019 where: bonds (distance) C4'-P energy: -26.546 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -19.409 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -444.425884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.425884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.425884 (E_RNA) where: Base-Base interactions energy: -301.542 where: short stacking energy: -130.147 Base-Backbone interact. energy: -0.087 local terms energy: -142.796278 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.675 tors. eta vs tors. theta energy: -34.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -362.404034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.404034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.404034 (E_RNA) where: Base-Base interactions energy: -257.110 where: short stacking energy: -97.554 Base-Backbone interact. energy: -0.050 local terms energy: -105.243647 where: bonds (distance) C4'-P energy: -23.898 bonds (distance) P-C4' energy: -18.260 flat angles C4'-P-C4' energy: -26.332 flat angles P-C4'-P energy: -15.989 tors. eta vs tors. theta energy: -20.764 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: 8, replica: 1 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -377.680232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.680232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.680232 (E_RNA) where: Base-Base interactions energy: -259.318 where: short stacking energy: -126.993 Base-Backbone interact. energy: -0.730 local terms energy: -117.632734 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -23.857 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -29.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -154.352075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.352075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.352075 (E_RNA) where: Base-Base interactions energy: -70.185 where: short stacking energy: -57.166 Base-Backbone interact. energy: -0.633 local terms energy: -83.533541 where: bonds (distance) C4'-P energy: -25.007 bonds (distance) P-C4' energy: -22.478 flat angles C4'-P-C4' energy: -19.379 flat angles P-C4'-P energy: -13.684 tors. eta vs tors. theta energy: -2.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -144.369159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.369159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.369159 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -45.400 Base-Backbone interact. energy: -0.577 local terms energy: -92.036230 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -26.343 flat angles P-C4'-P energy: -9.304 tors. eta vs tors. theta energy: -2.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -524.316597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.316597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.316597 (E_RNA) where: Base-Base interactions energy: -363.191 where: short stacking energy: -166.466 Base-Backbone interact. energy: -0.361 local terms energy: -160.765450 where: bonds (distance) C4'-P energy: -27.876 bonds (distance) P-C4' energy: -26.735 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.358 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: 2, replica: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -527.286564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.286564 (E_RNA) where: Base-Base interactions energy: -367.364 where: short stacking energy: -155.299 Base-Backbone interact. energy: -0.965 local terms energy: -158.958393 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -516.645906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.645906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.645906 (E_RNA) where: Base-Base interactions energy: -366.191 where: short stacking energy: -151.629 Base-Backbone interact. energy: -0.880 local terms energy: -149.574421 where: bonds (distance) C4'-P energy: -29.926 bonds (distance) P-C4' energy: -27.901 flat angles C4'-P-C4' energy: -30.390 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -37.615 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: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -468.121537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.121537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.121537 (E_RNA) where: Base-Base interactions energy: -314.489 where: short stacking energy: -155.870 Base-Backbone interact. energy: -0.330 local terms energy: -153.302221 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -44.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -398.156083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.156083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.156083 (E_RNA) where: Base-Base interactions energy: -259.437 where: short stacking energy: -130.330 Base-Backbone interact. energy: -0.080 local terms energy: -138.638267 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -27.064 flat angles P-C4'-P energy: -16.144 tors. eta vs tors. theta energy: -41.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -410.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.521356 (E_RNA) where: Base-Base interactions energy: -284.350 where: short stacking energy: -133.219 Base-Backbone interact. energy: -0.252 local terms energy: -125.919352 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -28.002 flat angles P-C4'-P energy: -18.162 tors. eta vs tors. theta energy: -33.350 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -382.980853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.980853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.980853 (E_RNA) where: Base-Base interactions energy: -249.716 where: short stacking energy: -134.052 Base-Backbone interact. energy: -0.039 local terms energy: -133.226055 where: bonds (distance) C4'-P energy: -22.907 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -34.964 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: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -340.669905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.669905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.669905 (E_RNA) where: Base-Base interactions energy: -219.063 where: short stacking energy: -108.422 Base-Backbone interact. energy: -0.479 local terms energy: -121.128083 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -18.414 tors. eta vs tors. theta energy: -19.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -162.788537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.788537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.788537 (E_RNA) where: Base-Base interactions energy: -66.899 where: short stacking energy: -61.875 Base-Backbone interact. energy: 0.634 local terms energy: -96.523325 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -10.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -156.163717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -156.163717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -156.163717 (E_RNA) where: Base-Base interactions energy: -68.428 where: short stacking energy: -67.452 Base-Backbone interact. energy: -0.234 local terms energy: -87.501131 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -16.809 flat angles C4'-P-C4' energy: -20.676 flat angles P-C4'-P energy: -17.724 tors. eta vs tors. theta energy: -13.119 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: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -531.646281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.646281 (E_RNA) where: Base-Base interactions energy: -364.892 where: short stacking energy: -171.010 Base-Backbone interact. energy: -0.221 local terms energy: -166.533910 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -31.404 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -523.074640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.074640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.074640 (E_RNA) where: Base-Base interactions energy: -369.807 where: short stacking energy: -149.079 Base-Backbone interact. energy: -0.452 local terms energy: -152.815224 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -517.695869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.695869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.695869 (E_RNA) where: Base-Base interactions energy: -368.254 where: short stacking energy: -149.318 Base-Backbone interact. energy: -0.398 local terms energy: -149.043368 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -27.786 flat angles C4'-P-C4' energy: -33.278 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -38.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -460.652033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.652033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.652033 (E_RNA) where: Base-Base interactions energy: -306.620 where: short stacking energy: -159.928 Base-Backbone interact. energy: -0.092 local terms energy: -153.939646 where: bonds (distance) C4'-P energy: -21.649 bonds (distance) P-C4' energy: -30.716 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -47.811 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -412.277359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.277359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.277359 (E_RNA) where: Base-Base interactions energy: -273.369 where: short stacking energy: -134.907 Base-Backbone interact. energy: 0.677 local terms energy: -139.585324 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -26.453 flat angles C4'-P-C4' energy: -33.620 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -429.756779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.756779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.756779 (E_RNA) where: Base-Base interactions energy: -289.890 where: short stacking energy: -133.608 Base-Backbone interact. energy: -1.156 local terms energy: -138.710127 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -26.560 flat angles P-C4'-P energy: -15.818 tors. eta vs tors. theta energy: -34.657 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -344.247783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.247783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.247783 (E_RNA) where: Base-Base interactions energy: -213.836 where: short stacking energy: -105.469 Base-Backbone interact. energy: -1.189 local terms energy: -129.223150 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -31.375 flat angles C4'-P-C4' energy: -23.860 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -28.243 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -344.602619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.602619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.602619 (E_RNA) where: Base-Base interactions energy: -227.120 where: short stacking energy: -111.792 Base-Backbone interact. energy: -0.203 local terms energy: -117.279583 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.472 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -16.091 tors. eta vs tors. theta energy: -27.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -179.844802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -179.844802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -179.844802 (E_RNA) where: Base-Base interactions energy: -80.638 where: short stacking energy: -66.185 Base-Backbone interact. energy: -0.220 local terms energy: -98.987054 where: bonds (distance) C4'-P energy: -24.481 bonds (distance) P-C4' energy: -32.727 flat angles C4'-P-C4' energy: -17.127 flat angles P-C4'-P energy: -16.038 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: 9 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -142.866076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.866076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.866076 (E_RNA) where: Base-Base interactions energy: -54.200 where: short stacking energy: -54.200 Base-Backbone interact. energy: -0.274 local terms energy: -88.391480 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -22.212 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -0.371 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: 6 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -514.442385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.442385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.442385 (E_RNA) where: Base-Base interactions energy: -358.056 where: short stacking energy: -161.089 Base-Backbone interact. energy: -1.019 local terms energy: -155.367213 where: bonds (distance) C4'-P energy: -29.449 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -22.440 tors. eta vs tors. theta energy: -44.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -532.437905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.437905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437905 (E_RNA) where: Base-Base interactions energy: -370.155 where: short stacking energy: -163.168 Base-Backbone interact. energy: -1.247 local terms energy: -161.036564 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -34.093 flat angles C4'-P-C4' energy: -27.761 flat angles P-C4'-P energy: -24.688 tors. eta vs tors. theta energy: -46.103 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: 372 Temperature: 1.000000 Total energy: -498.436994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.436994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.436994 (E_RNA) where: Base-Base interactions energy: -338.765 where: short stacking energy: -168.319 Base-Backbone interact. energy: -0.273 local terms energy: -159.398644 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -32.353 flat angles P-C4'-P energy: -23.752 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: 4, replica: 2 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -494.511668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.511668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.511668 (E_RNA) where: Base-Base interactions energy: -350.472 where: short stacking energy: -156.184 Base-Backbone interact. energy: -0.193 local terms energy: -143.846326 where: bonds (distance) C4'-P energy: -25.722 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -40.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -380.801730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.801730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.801730 (E_RNA) where: Base-Base interactions energy: -246.620 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.709 local terms energy: -133.472785 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -26.028 flat angles C4'-P-C4' energy: -31.452 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -32.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -462.097003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.097003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.097003 (E_RNA) where: Base-Base interactions energy: -312.368 where: short stacking energy: -141.922 Base-Backbone interact. energy: -0.424 local terms energy: -149.304896 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -387.841333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.841333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.841333 (E_RNA) where: Base-Base interactions energy: -258.413 where: short stacking energy: -118.348 Base-Backbone interact. energy: -0.264 local terms energy: -129.163753 where: bonds (distance) C4'-P energy: -26.323 bonds (distance) P-C4' energy: -32.233 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -10.832 tors. eta vs tors. theta energy: -29.683 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: 8, replica: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -350.272357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.272357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272357 (E_RNA) where: Base-Base interactions energy: -234.727 where: short stacking energy: -102.244 Base-Backbone interact. energy: 0.171 local terms energy: -115.715624 where: bonds (distance) C4'-P energy: -18.913 bonds (distance) P-C4' energy: -26.211 flat angles C4'-P-C4' energy: -28.605 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -17.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -183.373728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.373728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.373728 (E_RNA) where: Base-Base interactions energy: -98.419 where: short stacking energy: -48.900 Base-Backbone interact. energy: 0.303 local terms energy: -85.258250 where: bonds (distance) C4'-P energy: -17.430 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -21.726 flat angles P-C4'-P energy: -12.878 tors. eta vs tors. theta energy: -4.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -133.763580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -133.763580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -133.763580 (E_RNA) where: Base-Base interactions energy: -55.812 where: short stacking energy: -45.614 Base-Backbone interact. energy: -1.406 local terms energy: -76.545667 where: bonds (distance) C4'-P energy: -17.344 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -21.566 flat angles P-C4'-P energy: -7.549 tors. eta vs tors. theta energy: -4.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -517.409514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.409514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.409514 (E_RNA) where: Base-Base interactions energy: -368.154 where: short stacking energy: -158.935 Base-Backbone interact. energy: -0.175 local terms energy: -149.080812 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -31.321 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -42.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -514.201038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.201038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.201038 (E_RNA) where: Base-Base interactions energy: -356.243 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.546 local terms energy: -157.412765 where: bonds (distance) C4'-P energy: -29.482 bonds (distance) P-C4' energy: -28.081 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -40.781 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: 7 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -486.757813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.757813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.757813 (E_RNA) where: Base-Base interactions energy: -320.507 where: short stacking energy: -165.433 Base-Backbone interact. energy: -0.120 local terms energy: -166.131013 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -26.188 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -25.499 tors. eta vs tors. theta energy: -50.906 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: 2 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -492.128220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.128220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.128220 (E_RNA) where: Base-Base interactions energy: -341.630 where: short stacking energy: -148.352 Base-Backbone interact. energy: -0.096 local terms energy: -150.402000 where: bonds (distance) C4'-P energy: -29.008 bonds (distance) P-C4' energy: -28.612 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -23.437 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -432.303721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.303721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.303721 (E_RNA) where: Base-Base interactions energy: -283.571 where: short stacking energy: -150.520 Base-Backbone interact. energy: 1.169 local terms energy: -149.901637 where: bonds (distance) C4'-P energy: -21.108 bonds (distance) P-C4' energy: -29.448 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -458.120063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.120063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.120063 (E_RNA) where: Base-Base interactions energy: -319.989 where: short stacking energy: -148.519 Base-Backbone interact. energy: -0.819 local terms energy: -137.312922 where: bonds (distance) C4'-P energy: -27.707 bonds (distance) P-C4' energy: -28.024 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -10.058 tors. eta vs tors. theta energy: -41.290 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: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -424.004910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.004910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.004910 (E_RNA) where: Base-Base interactions energy: -280.513 where: short stacking energy: -132.437 Base-Backbone interact. energy: -0.424 local terms energy: -143.068100 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -34.064 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -32.884 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: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -339.547134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.547134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.547134 (E_RNA) where: Base-Base interactions energy: -216.404 where: short stacking energy: -104.653 Base-Backbone interact. energy: 0.721 local terms energy: -123.863685 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -26.393 flat angles C4'-P-C4' energy: -29.988 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -24.013 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: 9, replica: 10 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -153.258116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.258116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.258116 (E_RNA) where: Base-Base interactions energy: -66.341 where: short stacking energy: -62.421 Base-Backbone interact. energy: 0.516 local terms energy: -87.433209 where: bonds (distance) C4'-P energy: -20.735 bonds (distance) P-C4' energy: -26.671 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -11.404 tors. eta vs tors. theta energy: -5.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -136.547750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -136.547750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -136.547750 (E_RNA) where: Base-Base interactions energy: -56.271 where: short stacking energy: -46.181 Base-Backbone interact. energy: -0.032 local terms energy: -80.244628 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -22.497 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: 3.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -535.116746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.116746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.116746 (E_RNA) where: Base-Base interactions energy: -376.530 where: short stacking energy: -160.079 Base-Backbone interact. energy: -0.860 local terms energy: -157.726978 where: bonds (distance) C4'-P energy: -30.798 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -33.497 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -44.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -513.829653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.829653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.829653 (E_RNA) where: Base-Base interactions energy: -354.568 where: short stacking energy: -152.363 Base-Backbone interact. energy: -0.731 local terms energy: -158.531094 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.360 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -44.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -487.240167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.240167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240167 (E_RNA) where: Base-Base interactions energy: -332.607 where: short stacking energy: -152.433 Base-Backbone interact. energy: -0.739 local terms energy: -153.894620 where: bonds (distance) C4'-P energy: -26.435 bonds (distance) P-C4' energy: -27.557 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -40.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -481.193928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.193928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.193928 (E_RNA) where: Base-Base interactions energy: -326.418 where: short stacking energy: -153.487 Base-Backbone interact. energy: -0.023 local terms energy: -154.752214 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -30.596 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -401.264437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.264437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.264437 (E_RNA) where: Base-Base interactions energy: -253.145 where: short stacking energy: -133.771 Base-Backbone interact. energy: -0.456 local terms energy: -147.663143 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -37.323 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: 374 Temperature: 1.150000 Total energy: -425.352704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.352704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.352704 (E_RNA) where: Base-Base interactions energy: -292.424 where: short stacking energy: -123.715 Base-Backbone interact. energy: -0.379 local terms energy: -132.550003 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -29.258 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -17.005 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: 7, replica: 5 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -329.766093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.766093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.766093 (E_RNA) where: Base-Base interactions energy: -206.580 where: short stacking energy: -105.367 Base-Backbone interact. energy: -0.911 local terms energy: -122.275610 where: bonds (distance) C4'-P energy: -22.781 bonds (distance) P-C4' energy: -28.537 flat angles C4'-P-C4' energy: -28.220 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -21.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -419.891325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.891325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.891325 (E_RNA) where: Base-Base interactions energy: -281.538 where: short stacking energy: -137.346 Base-Backbone interact. energy: -0.117 local terms energy: -138.236165 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -30.322 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -17.281 tors. eta vs tors. theta energy: -36.104 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: 9 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -169.147891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.147891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.147891 (E_RNA) where: Base-Base interactions energy: -88.239 where: short stacking energy: -55.942 Base-Backbone interact. energy: -0.908 local terms energy: -80.001163 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -18.153 flat angles C4'-P-C4' energy: -15.286 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -2.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -158.953184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.953184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.953184 (E_RNA) where: Base-Base interactions energy: -57.476 where: short stacking energy: -57.476 Base-Backbone interact. energy: -0.896 local terms energy: -100.580841 where: bonds (distance) C4'-P energy: -28.596 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -13.605 tors. eta vs tors. theta energy: -8.732 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: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -535.318415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.318415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.318415 (E_RNA) where: Base-Base interactions energy: -370.839 where: short stacking energy: -169.430 Base-Backbone interact. energy: -1.044 local terms energy: -163.435106 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -34.818 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -43.498 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -524.438492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.438492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.438492 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.216 local terms energy: -160.524853 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.191 flat angles P-C4'-P energy: -28.034 tors. eta vs tors. theta energy: -46.313 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -479.927085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.927085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.927085 (E_RNA) where: Base-Base interactions energy: -329.594 where: short stacking energy: -153.112 Base-Backbone interact. energy: -0.264 local terms energy: -150.068495 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -32.388 flat angles P-C4'-P energy: -20.770 tors. eta vs tors. theta energy: -41.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -461.068770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.068770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.068770 (E_RNA) where: Base-Base interactions energy: -315.121 where: short stacking energy: -153.536 Base-Backbone interact. energy: -0.059 local terms energy: -145.888619 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -21.266 tors. eta vs tors. theta energy: -42.601 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: 5, replica: 8 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -398.940154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.940154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.940154 (E_RNA) where: Base-Base interactions energy: -258.498 where: short stacking energy: -136.701 Base-Backbone interact. energy: -0.038 local terms energy: -140.404206 where: bonds (distance) C4'-P energy: -27.918 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -28.456 flat angles P-C4'-P energy: -19.288 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: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -421.965722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.965722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.965722 (E_RNA) where: Base-Base interactions energy: -289.704 where: short stacking energy: -136.825 Base-Backbone interact. energy: -0.619 local terms energy: -131.642806 where: bonds (distance) C4'-P energy: -19.866 bonds (distance) P-C4' energy: -22.590 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -42.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -341.693841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.693841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.693841 (E_RNA) where: Base-Base interactions energy: -215.703 where: short stacking energy: -112.753 Base-Backbone interact. energy: -0.288 local terms energy: -125.703397 where: bonds (distance) C4'-P energy: -26.706 bonds (distance) P-C4' energy: -26.645 flat angles C4'-P-C4' energy: -29.618 flat angles P-C4'-P energy: -15.604 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -401.356263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.356263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.356263 (E_RNA) where: Base-Base interactions energy: -278.460 where: short stacking energy: -133.324 Base-Backbone interact. energy: -0.689 local terms energy: -122.207056 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -39.278 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: 9, replica: 9 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -152.383963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.383963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.383963 (E_RNA) where: Base-Base interactions energy: -67.290 where: short stacking energy: -40.469 Base-Backbone interact. energy: 0.443 local terms energy: -85.536934 where: bonds (distance) C4'-P energy: -32.151 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -23.975 flat angles P-C4'-P energy: -12.543 tors. eta vs tors. theta energy: 10.665 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: 10, replica: 10 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -148.402032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.402032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.402032 (E_RNA) where: Base-Base interactions energy: -68.924 where: short stacking energy: -57.404 Base-Backbone interact. energy: 0.414 local terms energy: -79.891748 where: bonds (distance) C4'-P energy: -18.682 bonds (distance) P-C4' energy: -25.940 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -6.169 tors. eta vs tors. theta energy: -5.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -540.697766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.697766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.697766 (E_RNA) where: Base-Base interactions energy: -382.629 where: short stacking energy: -161.180 Base-Backbone interact. energy: -0.668 local terms energy: -157.400957 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -40.525 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -519.940752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.940752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.940752 (E_RNA) where: Base-Base interactions energy: -368.832 where: short stacking energy: -158.191 Base-Backbone interact. energy: -0.223 local terms energy: -150.884963 where: bonds (distance) C4'-P energy: -28.136 bonds (distance) P-C4' energy: -28.838 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -22.048 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: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -477.935732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.935732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.935732 (E_RNA) where: Base-Base interactions energy: -328.737 where: short stacking energy: -162.085 Base-Backbone interact. energy: 1.372 local terms energy: -150.570377 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -32.012 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -467.123514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.123514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.123514 (E_RNA) where: Base-Base interactions energy: -315.566 where: short stacking energy: -143.204 Base-Backbone interact. energy: -0.538 local terms energy: -151.019461 where: bonds (distance) C4'-P energy: -28.134 bonds (distance) P-C4' energy: -27.051 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -38.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -425.086229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.086229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.086229 (E_RNA) where: Base-Base interactions energy: -296.649 where: short stacking energy: -145.192 Base-Backbone interact. energy: -1.092 local terms energy: -127.344533 where: bonds (distance) C4'-P energy: -25.295 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -25.143 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -393.473619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.473619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.473619 (E_RNA) where: Base-Base interactions energy: -246.124 where: short stacking energy: -127.340 Base-Backbone interact. energy: -0.222 local terms energy: -147.127972 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -383.046586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.046586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.046586 (E_RNA) where: Base-Base interactions energy: -265.986 where: short stacking energy: -113.896 Base-Backbone interact. energy: -0.565 local terms energy: -116.496196 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.083 flat angles C4'-P-C4' energy: -23.500 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -33.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -331.847435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.847435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.847435 (E_RNA) where: Base-Base interactions energy: -215.936 where: short stacking energy: -99.029 Base-Backbone interact. energy: -0.857 local terms energy: -115.054771 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -18.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -171.967544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.967544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.967544 (E_RNA) where: Base-Base interactions energy: -65.162 where: short stacking energy: -63.980 Base-Backbone interact. energy: -0.168 local terms energy: -106.637803 where: bonds (distance) C4'-P energy: -23.557 bonds (distance) P-C4' energy: -34.605 flat angles C4'-P-C4' energy: -19.223 flat angles P-C4'-P energy: -13.018 tors. eta vs tors. theta energy: -16.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -148.748953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.748953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.748953 (E_RNA) where: Base-Base interactions energy: -71.073 where: short stacking energy: -58.211 Base-Backbone interact. energy: -0.745 local terms energy: -76.931256 where: bonds (distance) C4'-P energy: -21.991 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -22.948 flat angles P-C4'-P energy: -4.910 tors. eta vs tors. theta energy: -7.559 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: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -528.316517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.316517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.316517 (E_RNA) where: Base-Base interactions energy: -372.073 where: short stacking energy: -165.750 Base-Backbone interact. energy: -0.616 local terms energy: -155.628071 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -24.753 flat angles C4'-P-C4' energy: -36.327 flat angles P-C4'-P energy: -19.974 tors. eta vs tors. theta energy: -42.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -520.694935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.694935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.694935 (E_RNA) where: Base-Base interactions energy: -371.136 where: short stacking energy: -159.735 Base-Backbone interact. energy: -0.211 local terms energy: -149.348200 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -488.754147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.754147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.754147 (E_RNA) where: Base-Base interactions energy: -327.035 where: short stacking energy: -171.045 Base-Backbone interact. energy: -0.004 local terms energy: -161.715777 where: bonds (distance) C4'-P energy: -24.900 bonds (distance) P-C4' energy: -28.634 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -24.997 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: 4, replica: 2 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -483.799672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.799672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.799672 (E_RNA) where: Base-Base interactions energy: -334.165 where: short stacking energy: -149.758 Base-Backbone interact. energy: -0.016 local terms energy: -149.618023 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -24.422 flat angles C4'-P-C4' energy: -35.013 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -42.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -449.018916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.018916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.018916 (E_RNA) where: Base-Base interactions energy: -318.727 where: short stacking energy: -148.597 Base-Backbone interact. energy: 1.014 local terms energy: -131.305937 where: bonds (distance) C4'-P energy: -27.991 bonds (distance) P-C4' energy: -19.890 flat angles C4'-P-C4' energy: -27.350 flat angles P-C4'-P energy: -21.759 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: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -409.184639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.184639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.184639 (E_RNA) where: Base-Base interactions energy: -273.287 where: short stacking energy: -137.105 Base-Backbone interact. energy: -0.030 local terms energy: -135.867892 where: bonds (distance) C4'-P energy: -25.624 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -15.121 tors. eta vs tors. theta energy: -39.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -371.761100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.761100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.761100 (E_RNA) where: Base-Base interactions energy: -254.340 where: short stacking energy: -111.904 Base-Backbone interact. energy: -0.820 local terms energy: -116.600480 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -22.626 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -16.991 tors. eta vs tors. theta energy: -26.016 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -346.385611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.385611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.385611 (E_RNA) where: Base-Base interactions energy: -222.914 where: short stacking energy: -100.092 Base-Backbone interact. energy: -0.117 local terms energy: -123.353986 where: bonds (distance) C4'-P energy: -25.529 bonds (distance) P-C4' energy: -30.455 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -23.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -159.644587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.644587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.644587 (E_RNA) where: Base-Base interactions energy: -82.806 where: short stacking energy: -51.851 Base-Backbone interact. energy: -1.331 local terms energy: -75.507127 where: bonds (distance) C4'-P energy: -28.747 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -16.278 flat angles P-C4'-P energy: -9.905 tors. eta vs tors. theta energy: 1.892 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: 9 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -173.550369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -173.550369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -173.550369 (E_RNA) where: Base-Base interactions energy: -84.893 where: short stacking energy: -50.446 Base-Backbone interact. energy: 2.765 local terms energy: -91.422715 where: bonds (distance) C4'-P energy: -19.655 bonds (distance) P-C4' energy: -23.735 flat angles C4'-P-C4' energy: -26.240 flat angles P-C4'-P energy: -14.862 tors. eta vs tors. theta energy: -6.931 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -531.383944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.383944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.383944 (E_RNA) where: Base-Base interactions energy: -383.311 where: short stacking energy: -163.521 Base-Backbone interact. energy: -0.584 local terms energy: -147.489084 where: bonds (distance) C4'-P energy: -31.223 bonds (distance) P-C4' energy: -20.973 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -22.563 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: 2, replica: 6 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -525.904036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.904036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.904036 (E_RNA) where: Base-Base interactions energy: -373.308 where: short stacking energy: -162.386 Base-Backbone interact. energy: -0.915 local terms energy: -151.681094 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -29.312 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.951 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: 3, replica: 2 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -491.153989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.153989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.153989 (E_RNA) where: Base-Base interactions energy: -349.096 where: short stacking energy: -146.075 Base-Backbone interact. energy: -0.218 local terms energy: -141.840588 where: bonds (distance) C4'-P energy: -31.429 bonds (distance) P-C4' energy: -25.931 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -15.744 tors. eta vs tors. theta energy: -37.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -477.911164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.911164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.911164 (E_RNA) where: Base-Base interactions energy: -317.885 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.006 local terms energy: -160.020151 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -34.834 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -46.618 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -442.518447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.518447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.518447 (E_RNA) where: Base-Base interactions energy: -296.784 where: short stacking energy: -143.703 Base-Backbone interact. energy: -0.152 local terms energy: -145.582854 where: bonds (distance) C4'-P energy: -23.046 bonds (distance) P-C4' energy: -29.795 flat angles C4'-P-C4' energy: -34.024 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -368.505037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.505037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.505037 (E_RNA) where: Base-Base interactions energy: -239.832 where: short stacking energy: -122.114 Base-Backbone interact. energy: -0.185 local terms energy: -128.487672 where: bonds (distance) C4'-P energy: -24.709 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -18.349 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: 7, replica: 1 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -374.955862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.955862 (E_RNA) where: Base-Base interactions energy: -237.527 where: short stacking energy: -119.723 Base-Backbone interact. energy: -0.296 local terms energy: -137.132489 where: bonds (distance) C4'-P energy: -28.749 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -27.845 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -31.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -342.130823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.130823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.130823 (E_RNA) where: Base-Base interactions energy: -218.444 where: short stacking energy: -110.363 Base-Backbone interact. energy: 0.173 local terms energy: -123.860234 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -28.714 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -25.245 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: 9 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -170.428846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -170.428846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -170.428846 (E_RNA) where: Base-Base interactions energy: -77.930 where: short stacking energy: -49.506 Base-Backbone interact. energy: -1.162 local terms energy: -91.336442 where: bonds (distance) C4'-P energy: -24.717 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -16.769 flat angles P-C4'-P energy: -13.488 tors. eta vs tors. theta energy: -4.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -152.309033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.309033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.309033 (E_RNA) where: Base-Base interactions energy: -54.188 where: short stacking energy: -48.271 Base-Backbone interact. energy: -0.434 local terms energy: -97.686078 where: bonds (distance) C4'-P energy: -27.843 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -10.631 tors. eta vs tors. theta energy: -0.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -529.652722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.652722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652722 (E_RNA) where: Base-Base interactions energy: -366.851 where: short stacking energy: -163.308 Base-Backbone interact. energy: -2.198 local terms energy: -160.603043 where: bonds (distance) C4'-P energy: -31.226 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -41.782 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: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -533.218033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.218033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218033 (E_RNA) where: Base-Base interactions energy: -370.209 where: short stacking energy: -158.814 Base-Backbone interact. energy: -0.326 local terms energy: -162.683697 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -24.147 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -513.125585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.125585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.125585 (E_RNA) where: Base-Base interactions energy: -351.841 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.794 local terms energy: -160.490579 where: bonds (distance) C4'-P energy: -29.754 bonds (distance) P-C4' energy: -30.317 flat angles C4'-P-C4' energy: -32.090 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -45.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -473.746602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.746602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.746602 (E_RNA) where: Base-Base interactions energy: -317.857 where: short stacking energy: -145.820 Base-Backbone interact. energy: -0.453 local terms energy: -155.436526 where: bonds (distance) C4'-P energy: -27.979 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -46.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -461.542921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.542921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.542921 (E_RNA) where: Base-Base interactions energy: -326.733 where: short stacking energy: -142.310 Base-Backbone interact. energy: -1.015 local terms energy: -133.795383 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -21.153 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -36.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -383.586323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.586323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.586323 (E_RNA) where: Base-Base interactions energy: -253.974 where: short stacking energy: -133.048 Base-Backbone interact. energy: 0.985 local terms energy: -130.597426 where: bonds (distance) C4'-P energy: -23.168 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -30.419 flat angles P-C4'-P energy: -20.363 tors. eta vs tors. theta energy: -33.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -363.352018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.352018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.352018 (E_RNA) where: Base-Base interactions energy: -239.145 where: short stacking energy: -112.004 Base-Backbone interact. energy: -0.697 local terms energy: -123.509851 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -28.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -346.731675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.731675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.731675 (E_RNA) where: Base-Base interactions energy: -216.401 where: short stacking energy: -107.153 Base-Backbone interact. energy: -0.903 local terms energy: -129.428125 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -31.335 flat angles P-C4'-P energy: -14.401 tors. eta vs tors. theta energy: -24.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -211.551077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.551077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.551077 (E_RNA) where: Base-Base interactions energy: -116.235 where: short stacking energy: -71.321 Base-Backbone interact. energy: -0.179 local terms energy: -95.136660 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -28.607 flat angles C4'-P-C4' energy: -22.254 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -0.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -151.771671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.771671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.771671 (E_RNA) where: Base-Base interactions energy: -60.989 where: short stacking energy: -59.121 Base-Backbone interact. energy: -0.467 local terms energy: -90.316101 where: bonds (distance) C4'-P energy: -16.383 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -30.225 flat angles P-C4'-P energy: -16.498 tors. eta vs tors. theta energy: -3.460 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: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -521.410225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.410225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.410225 (E_RNA) where: Base-Base interactions energy: -372.725 where: short stacking energy: -156.048 Base-Backbone interact. energy: -0.514 local terms energy: -148.171439 where: bonds (distance) C4'-P energy: -29.198 bonds (distance) P-C4' energy: -29.474 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -522.148278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.148278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148278 (E_RNA) where: Base-Base interactions energy: -370.524 where: short stacking energy: -149.839 Base-Backbone interact. energy: -0.115 local terms energy: -151.509689 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -36.199 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -41.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -519.113633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.113633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.113633 (E_RNA) where: Base-Base interactions energy: -373.877 where: short stacking energy: -147.723 Base-Backbone interact. energy: -1.207 local terms energy: -144.029678 where: bonds (distance) C4'-P energy: -25.211 bonds (distance) P-C4' energy: -30.580 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -40.796 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -459.550290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.550290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.550290 (E_RNA) where: Base-Base interactions energy: -303.601 where: short stacking energy: -146.628 Base-Backbone interact. energy: -0.003 local terms energy: -155.946930 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -32.276 flat angles C4'-P-C4' energy: -34.827 flat angles P-C4'-P energy: -21.662 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -476.594101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.594101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.594101 (E_RNA) where: Base-Base interactions energy: -336.526 where: short stacking energy: -151.817 Base-Backbone interact. energy: -0.124 local terms energy: -139.943657 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -27.974 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -388.714593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.714593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.714593 (E_RNA) where: Base-Base interactions energy: -256.772 where: short stacking energy: -120.914 Base-Backbone interact. energy: -0.949 local terms energy: -130.993363 where: bonds (distance) C4'-P energy: -18.271 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.217 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -32.800 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: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -354.976583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.976583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.976583 (E_RNA) where: Base-Base interactions energy: -220.240 where: short stacking energy: -99.712 Base-Backbone interact. energy: -0.505 local terms energy: -134.231013 where: bonds (distance) C4'-P energy: -30.750 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -23.260 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: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -345.302563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.302563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.302563 (E_RNA) where: Base-Base interactions energy: -229.029 where: short stacking energy: -105.942 Base-Backbone interact. energy: -0.454 local terms energy: -115.819558 where: bonds (distance) C4'-P energy: -25.208 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -24.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -167.962784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.962784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.962784 (E_RNA) where: Base-Base interactions energy: -81.792 where: short stacking energy: -51.531 Base-Backbone interact. energy: -0.887 local terms energy: -85.284005 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -25.683 flat angles C4'-P-C4' energy: -26.503 flat angles P-C4'-P energy: -12.193 tors. eta vs tors. theta energy: 3.652 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -185.435816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.435816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.435816 (E_RNA) where: Base-Base interactions energy: -90.175 where: short stacking energy: -56.955 Base-Backbone interact. energy: -0.505 local terms energy: -94.755356 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -20.797 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -3.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -533.885519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.885519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885519 (E_RNA) where: Base-Base interactions energy: -372.971 where: short stacking energy: -159.788 Base-Backbone interact. energy: -0.631 local terms energy: -160.283423 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -29.278 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -44.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -523.544939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.544939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.544939 (E_RNA) where: Base-Base interactions energy: -370.713 where: short stacking energy: -151.811 Base-Backbone interact. energy: -0.050 local terms energy: -152.781707 where: bonds (distance) C4'-P energy: -28.273 bonds (distance) P-C4' energy: -30.012 flat angles C4'-P-C4' energy: -26.152 flat angles P-C4'-P energy: -27.131 tors. eta vs tors. theta energy: -41.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -509.224604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.224604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224604 (E_RNA) where: Base-Base interactions energy: -357.503 where: short stacking energy: -156.257 Base-Backbone interact. energy: -0.430 local terms energy: -151.291478 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -33.437 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -43.191 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -487.131011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.131011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131011 (E_RNA) where: Base-Base interactions energy: -344.404 where: short stacking energy: -152.502 Base-Backbone interact. energy: -0.605 local terms energy: -142.121510 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -27.747 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -18.295 tors. eta vs tors. theta energy: -39.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -444.679656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.679656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.679656 (E_RNA) where: Base-Base interactions energy: -301.509 where: short stacking energy: -150.840 Base-Backbone interact. energy: -0.084 local terms energy: -143.086939 where: bonds (distance) C4'-P energy: -23.499 bonds (distance) P-C4' energy: -30.948 flat angles C4'-P-C4' energy: -28.920 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -38.915 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: 8 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -380.455472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.455472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.455472 (E_RNA) where: Base-Base interactions energy: -237.950 where: short stacking energy: -118.265 Base-Backbone interact. energy: -0.028 local terms energy: -142.477634 where: bonds (distance) C4'-P energy: -33.427 bonds (distance) P-C4' energy: -27.611 flat angles C4'-P-C4' energy: -23.673 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -34.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -368.229257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.229257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.229257 (E_RNA) where: Base-Base interactions energy: -238.952 where: short stacking energy: -117.297 Base-Backbone interact. energy: -0.055 local terms energy: -129.222150 where: bonds (distance) C4'-P energy: -26.998 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -29.131 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: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -364.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.703104 (E_RNA) where: Base-Base interactions energy: -236.931 where: short stacking energy: -115.523 Base-Backbone interact. energy: -0.312 local terms energy: -127.460269 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -29.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -185.126627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.126627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.126627 (E_RNA) where: Base-Base interactions energy: -86.308 where: short stacking energy: -59.415 Base-Backbone interact. energy: -0.377 local terms energy: -98.441682 where: bonds (distance) C4'-P energy: -28.361 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -183.208127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.208127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.208127 (E_RNA) where: Base-Base interactions energy: -101.575 where: short stacking energy: -59.850 Base-Backbone interact. energy: 4.964 local terms energy: -86.597100 where: bonds (distance) C4'-P energy: -28.724 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -9.768 tors. eta vs tors. theta energy: -1.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -532.389087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.389087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.389087 (E_RNA) where: Base-Base interactions energy: -377.812 where: short stacking energy: -160.406 Base-Backbone interact. energy: -0.518 local terms energy: -154.059272 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.911 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -517.296307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.296307 (E_RNA) where: Base-Base interactions energy: -357.058 where: short stacking energy: -154.906 Base-Backbone interact. energy: -0.242 local terms energy: -159.996360 where: bonds (distance) C4'-P energy: -28.233 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -20.996 tors. eta vs tors. theta energy: -43.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -501.706411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.706411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.706411 (E_RNA) where: Base-Base interactions energy: -347.445 where: short stacking energy: -155.881 Base-Backbone interact. energy: 0.064 local terms energy: -154.324978 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -32.371 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -513.765823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.765823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.765823 (E_RNA) where: Base-Base interactions energy: -366.996 where: short stacking energy: -155.006 Base-Backbone interact. energy: -0.243 local terms energy: -146.526826 where: bonds (distance) C4'-P energy: -27.958 bonds (distance) P-C4' energy: -31.532 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -39.099 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: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -452.382548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.382548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.382548 (E_RNA) where: Base-Base interactions energy: -309.604 where: short stacking energy: -141.839 Base-Backbone interact. energy: -0.520 local terms energy: -142.258382 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -26.607 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -40.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -370.057351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.057351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.057351 (E_RNA) where: Base-Base interactions energy: -244.541 where: short stacking energy: -121.032 Base-Backbone interact. energy: -0.770 local terms energy: -124.746131 where: bonds (distance) C4'-P energy: -25.573 bonds (distance) P-C4' energy: -19.486 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -32.250 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: 382 Temperature: 1.200000 Total energy: -377.676946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676946 (E_RNA) where: Base-Base interactions energy: -242.561 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.794 local terms energy: -134.322482 where: bonds (distance) C4'-P energy: -29.087 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -31.415 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -29.716 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -353.047432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.047432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.047432 (E_RNA) where: Base-Base interactions energy: -218.898 where: short stacking energy: -111.112 Base-Backbone interact. energy: -0.961 local terms energy: -133.188034 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.130 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: -29.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -228.579271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.579271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.579271 (E_RNA) where: Base-Base interactions energy: -148.266 where: short stacking energy: -72.485 Base-Backbone interact. energy: 0.896 local terms energy: -81.209314 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -24.601 flat angles C4'-P-C4' energy: -13.795 flat angles P-C4'-P energy: -9.812 tors. eta vs tors. theta energy: -10.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -202.039730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.039730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.039730 (E_RNA) where: Base-Base interactions energy: -114.516 where: short stacking energy: -48.048 Base-Backbone interact. energy: -1.029 local terms energy: -86.494679 where: bonds (distance) C4'-P energy: -13.807 bonds (distance) P-C4' energy: -28.292 flat angles C4'-P-C4' energy: -27.806 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -4.756 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: 2 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -530.449280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.449280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.449280 (E_RNA) where: Base-Base interactions energy: -378.427 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.072 local terms energy: -151.950264 where: bonds (distance) C4'-P energy: -22.328 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -24.607 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: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -509.175284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.175284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.175284 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -151.397 Base-Backbone interact. energy: -0.148 local terms energy: -149.941088 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -43.250 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -504.220207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.220207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.220207 (E_RNA) where: Base-Base interactions energy: -336.451 where: short stacking energy: -152.812 Base-Backbone interact. energy: -1.269 local terms energy: -166.499991 where: bonds (distance) C4'-P energy: -30.932 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -34.080 flat angles P-C4'-P energy: -25.380 tors. eta vs tors. theta energy: -43.470 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -508.856171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.856171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.856171 (E_RNA) where: Base-Base interactions energy: -361.260 where: short stacking energy: -149.104 Base-Backbone interact. energy: -0.200 local terms energy: -147.395676 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -30.667 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -38.942 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: 383 Temperature: 1.100000 Total energy: -442.713761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.713761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.713761 (E_RNA) where: Base-Base interactions energy: -295.064 where: short stacking energy: -132.352 Base-Backbone interact. energy: -0.639 local terms energy: -147.010656 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -30.295 flat angles C4'-P-C4' energy: -32.027 flat angles P-C4'-P energy: -25.834 tors. eta vs tors. theta energy: -37.349 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: 6, replica: 1 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -369.413731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.413731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.413731 (E_RNA) where: Base-Base interactions energy: -241.518 where: short stacking energy: -118.743 Base-Backbone interact. energy: -0.110 local terms energy: -127.785534 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -17.804 tors. eta vs tors. theta energy: -26.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -382.117159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.117159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.117159 (E_RNA) where: Base-Base interactions energy: -247.769 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.511 local terms energy: -133.837665 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -10.191 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -345.141762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.141762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.141762 (E_RNA) where: Base-Base interactions energy: -222.229 where: short stacking energy: -113.051 Base-Backbone interact. energy: -1.369 local terms energy: -121.544237 where: bonds (distance) C4'-P energy: -30.979 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -24.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -249.983653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.983653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.983653 (E_RNA) where: Base-Base interactions energy: -134.326 where: short stacking energy: -80.798 Base-Backbone interact. energy: -0.656 local terms energy: -115.001433 where: bonds (distance) C4'-P energy: -25.605 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -13.580 tors. eta vs tors. theta energy: -19.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -201.555758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.555758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.555758 (E_RNA) where: Base-Base interactions energy: -102.324 where: short stacking energy: -53.792 Base-Backbone interact. energy: 0.177 local terms energy: -99.408507 where: bonds (distance) C4'-P energy: -25.198 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -26.417 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -4.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -528.551895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.551895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.551895 (E_RNA) where: Base-Base interactions energy: -359.086 where: short stacking energy: -148.762 Base-Backbone interact. energy: -0.901 local terms energy: -168.565259 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -33.714 flat angles P-C4'-P energy: -25.675 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: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -507.929368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.929368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.929368 (E_RNA) where: Base-Base interactions energy: -348.607 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.448 local terms energy: -158.874344 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -28.158 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -42.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -504.244917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.244917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.244917 (E_RNA) where: Base-Base interactions energy: -352.014 where: short stacking energy: -159.416 Base-Backbone interact. energy: 0.549 local terms energy: -152.780381 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -17.520 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: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -507.240199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.240199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.240199 (E_RNA) where: Base-Base interactions energy: -366.461 where: short stacking energy: -150.071 Base-Backbone interact. energy: -0.037 local terms energy: -140.742496 where: bonds (distance) C4'-P energy: -27.650 bonds (distance) P-C4' energy: -13.423 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -21.882 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: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -438.374048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.374048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.374048 (E_RNA) where: Base-Base interactions energy: -299.868 where: short stacking energy: -143.689 Base-Backbone interact. energy: -1.405 local terms energy: -137.100459 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -25.288 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -36.616 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -367.177198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.177198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.177198 (E_RNA) where: Base-Base interactions energy: -234.812 where: short stacking energy: -112.109 Base-Backbone interact. energy: -0.367 local terms energy: -131.998334 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -20.875 flat angles P-C4'-P energy: -18.965 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -339.109785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.109785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.109785 (E_RNA) where: Base-Base interactions energy: -223.786 where: short stacking energy: -92.074 Base-Backbone interact. energy: -0.079 local terms energy: -115.244981 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -26.058 flat angles P-C4'-P energy: -17.929 tors. eta vs tors. theta energy: -14.687 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -377.676765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.676765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.676765 (E_RNA) where: Base-Base interactions energy: -250.406 where: short stacking energy: -109.952 Base-Backbone interact. energy: -0.484 local terms energy: -126.787042 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -27.697 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -13.155 tors. eta vs tors. theta energy: -29.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -254.382958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.382958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.382958 (E_RNA) where: Base-Base interactions energy: -141.466 where: short stacking energy: -73.345 Base-Backbone interact. energy: 1.831 local terms energy: -114.748087 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -22.933 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -20.378 tors. eta vs tors. theta energy: -16.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -202.516145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.516145 (E_RNA) where: Base-Base interactions energy: -111.309 where: short stacking energy: -66.340 Base-Backbone interact. energy: -0.949 local terms energy: -90.258071 where: bonds (distance) C4'-P energy: -28.239 bonds (distance) P-C4' energy: -20.886 flat angles C4'-P-C4' energy: -28.616 flat angles P-C4'-P energy: -11.220 tors. eta vs tors. theta energy: -1.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -528.041160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.041160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.041160 (E_RNA) where: Base-Base interactions energy: -379.620 where: short stacking energy: -151.687 Base-Backbone interact. energy: 3.164 local terms energy: -151.585561 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -31.120 flat angles P-C4'-P energy: -20.032 tors. eta vs tors. theta energy: -38.758 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: 4 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -498.468178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.468178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.468178 (E_RNA) where: Base-Base interactions energy: -336.211 where: short stacking energy: -156.145 Base-Backbone interact. energy: -0.993 local terms energy: -161.263932 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -34.191 flat angles C4'-P-C4' energy: -32.888 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -501.806899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.806899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.806899 (E_RNA) where: Base-Base interactions energy: -348.421 where: short stacking energy: -164.092 Base-Backbone interact. energy: -0.194 local terms energy: -153.192054 where: bonds (distance) C4'-P energy: -24.064 bonds (distance) P-C4' energy: -30.413 flat angles C4'-P-C4' energy: -34.531 flat angles P-C4'-P energy: -21.021 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: 4, replica: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -506.785182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.785182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.785182 (E_RNA) where: Base-Base interactions energy: -348.061 where: short stacking energy: -134.896 Base-Backbone interact. energy: -0.176 local terms energy: -158.548496 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -31.256 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -41.109 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -453.275342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.275342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.275342 (E_RNA) where: Base-Base interactions energy: -319.401 where: short stacking energy: -147.435 Base-Backbone interact. energy: -0.923 local terms energy: -132.950963 where: bonds (distance) C4'-P energy: -20.698 bonds (distance) P-C4' energy: -23.522 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -17.444 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: 6, replica: 5 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -366.856490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.856490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.856490 (E_RNA) where: Base-Base interactions energy: -251.862 where: short stacking energy: -124.017 Base-Backbone interact. energy: -1.384 local terms energy: -113.610216 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.325 flat angles C4'-P-C4' energy: -26.776 flat angles P-C4'-P energy: -14.964 tors. eta vs tors. theta energy: -24.463 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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -376.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048050 (E_RNA) where: Base-Base interactions energy: -249.443 where: short stacking energy: -106.482 Base-Backbone interact. energy: -0.682 local terms energy: -125.922205 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -32.966 flat angles C4'-P-C4' energy: -21.911 flat angles P-C4'-P energy: -14.262 tors. eta vs tors. theta energy: -32.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -376.605431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.605431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.605431 (E_RNA) where: Base-Base interactions energy: -249.217 where: short stacking energy: -120.787 Base-Backbone interact. energy: -0.178 local terms energy: -127.210200 where: bonds (distance) C4'-P energy: -31.594 bonds (distance) P-C4' energy: -23.223 flat angles C4'-P-C4' energy: -28.123 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -26.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -277.173963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.173963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.173963 (E_RNA) where: Base-Base interactions energy: -175.146 where: short stacking energy: -86.071 Base-Backbone interact. energy: 0.163 local terms energy: -102.191188 where: bonds (distance) C4'-P energy: -28.626 bonds (distance) P-C4' energy: -24.372 flat angles C4'-P-C4' energy: -17.996 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -15.493 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: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -208.283038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.283038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.283038 (E_RNA) where: Base-Base interactions energy: -108.407 where: short stacking energy: -51.301 Base-Backbone interact. energy: -0.602 local terms energy: -99.274550 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -33.265 flat angles C4'-P-C4' energy: -15.183 flat angles P-C4'-P energy: -19.046 tors. eta vs tors. theta energy: -2.254 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: 4 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -514.055707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.055707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.055707 (E_RNA) where: Base-Base interactions energy: -350.566 where: short stacking energy: -158.223 Base-Backbone interact. energy: -1.185 local terms energy: -162.304808 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -31.583 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -23.965 tors. eta vs tors. theta energy: -44.091 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -525.273598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.273598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.273598 (E_RNA) where: Base-Base interactions energy: -379.843 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.205 local terms energy: -145.226069 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -23.562 flat angles C4'-P-C4' energy: -32.917 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -42.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -506.291854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.291854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.291854 (E_RNA) where: Base-Base interactions energy: -364.419 where: short stacking energy: -153.692 Base-Backbone interact. energy: -0.249 local terms energy: -141.624550 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -33.611 flat angles P-C4'-P energy: -19.514 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: 4, replica: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -497.589406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.589406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.589406 (E_RNA) where: Base-Base interactions energy: -348.380 where: short stacking energy: -152.843 Base-Backbone interact. energy: -2.266 local terms energy: -146.943484 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -41.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -439.679006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.679006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.679006 (E_RNA) where: Base-Base interactions energy: -301.654 where: short stacking energy: -153.429 Base-Backbone interact. energy: -0.202 local terms energy: -137.822671 where: bonds (distance) C4'-P energy: -32.474 bonds (distance) P-C4' energy: -20.447 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -14.435 tors. eta vs tors. theta energy: -45.401 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: 5 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -382.826357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.826357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.826357 (E_RNA) where: Base-Base interactions energy: -254.226 where: short stacking energy: -109.983 Base-Backbone interact. energy: -0.892 local terms energy: -127.708293 where: bonds (distance) C4'-P energy: -20.154 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -22.207 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -398.779466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.779466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.779466 (E_RNA) where: Base-Base interactions energy: -269.910 where: short stacking energy: -136.025 Base-Backbone interact. energy: 0.129 local terms energy: -128.998635 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -23.357 flat angles C4'-P-C4' energy: -26.683 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -33.941 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -363.515587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.515587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.515587 (E_RNA) where: Base-Base interactions energy: -243.885 where: short stacking energy: -114.262 Base-Backbone interact. energy: -0.118 local terms energy: -119.512462 where: bonds (distance) C4'-P energy: -22.718 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -20.407 flat angles P-C4'-P energy: -21.290 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -242.130303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.130303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.130303 (E_RNA) where: Base-Base interactions energy: -143.095 where: short stacking energy: -66.633 Base-Backbone interact. energy: -0.462 local terms energy: -98.573936 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -26.115 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -6.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -192.451253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.451253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.451253 (E_RNA) where: Base-Base interactions energy: -109.279 where: short stacking energy: -68.705 Base-Backbone interact. energy: -0.353 local terms energy: -82.819639 where: bonds (distance) C4'-P energy: -25.586 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -22.833 flat angles P-C4'-P energy: -5.117 tors. eta vs tors. theta energy: -7.785 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: 1, replica: 4 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -514.166350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.166350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.166350 (E_RNA) where: Base-Base interactions energy: -354.838 where: short stacking energy: -157.752 Base-Backbone interact. energy: -1.184 local terms energy: -158.145151 where: bonds (distance) C4'-P energy: -29.165 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -44.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -516.172164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.172164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.172164 (E_RNA) where: Base-Base interactions energy: -366.882 where: short stacking energy: -146.843 Base-Backbone interact. energy: -0.928 local terms energy: -148.362506 where: bonds (distance) C4'-P energy: -22.312 bonds (distance) P-C4' energy: -31.807 flat angles C4'-P-C4' energy: -33.677 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -40.554 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -505.025040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.025040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.025040 (E_RNA) where: Base-Base interactions energy: -365.730 where: short stacking energy: -139.472 Base-Backbone interact. energy: -0.656 local terms energy: -138.639339 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -31.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -490.765741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.765741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.765741 (E_RNA) where: Base-Base interactions energy: -343.724 where: short stacking energy: -149.540 Base-Backbone interact. energy: 0.257 local terms energy: -147.298807 where: bonds (distance) C4'-P energy: -30.277 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -39.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -460.562069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.562069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.562069 (E_RNA) where: Base-Base interactions energy: -313.108 where: short stacking energy: -150.193 Base-Backbone interact. energy: -0.055 local terms energy: -147.398985 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -43.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -393.707179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.707179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.707179 (E_RNA) where: Base-Base interactions energy: -256.102 where: short stacking energy: -125.893 Base-Backbone interact. energy: -0.780 local terms energy: -136.825856 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -30.938 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -28.831 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: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -385.357172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.357172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.357172 (E_RNA) where: Base-Base interactions energy: -249.904 where: short stacking energy: -112.434 Base-Backbone interact. energy: -0.645 local terms energy: -134.808381 where: bonds (distance) C4'-P energy: -30.435 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -17.379 tors. eta vs tors. theta energy: -30.866 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: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -358.417418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.417418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.417418 (E_RNA) where: Base-Base interactions energy: -251.750 where: short stacking energy: -112.432 Base-Backbone interact. energy: -0.050 local terms energy: -106.617649 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -19.306 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -15.109 tors. eta vs tors. theta energy: -22.454 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: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -266.122407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.122407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.122407 (E_RNA) where: Base-Base interactions energy: -178.539 where: short stacking energy: -77.582 Base-Backbone interact. energy: -0.345 local terms energy: -87.238364 where: bonds (distance) C4'-P energy: -25.115 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -19.753 flat angles P-C4'-P energy: -7.668 tors. eta vs tors. theta energy: -6.469 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: 9 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -205.925774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.925774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.925774 (E_RNA) where: Base-Base interactions energy: -113.297 where: short stacking energy: -73.203 Base-Backbone interact. energy: -1.801 local terms energy: -90.827890 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -22.381 flat angles C4'-P-C4' energy: -25.600 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -2.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -525.259196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.259196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.259196 (E_RNA) where: Base-Base interactions energy: -372.272 where: short stacking energy: -158.786 Base-Backbone interact. energy: -1.368 local terms energy: -151.619169 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -24.997 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: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -521.366899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.366899 (E_RNA) where: Base-Base interactions energy: -360.665 where: short stacking energy: -169.519 Base-Backbone interact. energy: -0.331 local terms energy: -160.371673 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -45.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -505.167403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.167403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.167403 (E_RNA) where: Base-Base interactions energy: -355.509 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.870 local terms energy: -148.788438 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -22.914 tors. eta vs tors. theta energy: -35.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -492.642952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.642952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.642952 (E_RNA) where: Base-Base interactions energy: -355.402 where: short stacking energy: -146.897 Base-Backbone interact. energy: -0.384 local terms energy: -136.856517 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -39.087 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: 5 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -399.824184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.824184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.824184 (E_RNA) where: Base-Base interactions energy: -259.756 where: short stacking energy: -119.566 Base-Backbone interact. energy: -0.524 local terms energy: -139.543954 where: bonds (distance) C4'-P energy: -30.902 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -17.753 tors. eta vs tors. theta energy: -28.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -454.907556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.907556 (E_RNA) where: Base-Base interactions energy: -305.171 where: short stacking energy: -147.270 Base-Backbone interact. energy: -0.001 local terms energy: -149.736327 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -25.600 flat angles C4'-P-C4' energy: -32.752 flat angles P-C4'-P energy: -19.099 tors. eta vs tors. theta energy: -45.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -383.776791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.776791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.776791 (E_RNA) where: Base-Base interactions energy: -262.534 where: short stacking energy: -132.769 Base-Backbone interact. energy: 1.485 local terms energy: -122.727520 where: bonds (distance) C4'-P energy: -16.076 bonds (distance) P-C4' energy: -24.382 flat angles C4'-P-C4' energy: -31.126 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -30.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -360.966722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.966722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.966722 (E_RNA) where: Base-Base interactions energy: -237.760 where: short stacking energy: -101.383 Base-Backbone interact. energy: 2.194 local terms energy: -125.401006 where: bonds (distance) C4'-P energy: -25.347 bonds (distance) P-C4' energy: -26.208 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -21.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -260.049851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.049851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.049851 (E_RNA) where: Base-Base interactions energy: -147.936 where: short stacking energy: -73.376 Base-Backbone interact. energy: -0.178 local terms energy: -111.936191 where: bonds (distance) C4'-P energy: -29.370 bonds (distance) P-C4' energy: -18.946 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -14.231 tors. eta vs tors. theta energy: -21.087 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -205.774539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.774539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.774539 (E_RNA) where: Base-Base interactions energy: -104.952 where: short stacking energy: -65.538 Base-Backbone interact. energy: -0.072 local terms energy: -100.750877 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -5.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -525.499240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.499240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.499240 (E_RNA) where: Base-Base interactions energy: -373.507 where: short stacking energy: -145.686 Base-Backbone interact. energy: -0.523 local terms energy: -151.469290 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -30.782 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -41.875 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: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -505.296748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.296748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.296748 (E_RNA) where: Base-Base interactions energy: -353.959 where: short stacking energy: -150.784 Base-Backbone interact. energy: -0.790 local terms energy: -150.547903 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -27.901 tors. eta vs tors. theta energy: -35.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -491.662896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.662896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.662896 (E_RNA) where: Base-Base interactions energy: -333.893 where: short stacking energy: -158.072 Base-Backbone interact. energy: -2.571 local terms energy: -155.198958 where: bonds (distance) C4'-P energy: -30.688 bonds (distance) P-C4' energy: -34.458 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -43.254 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -485.327381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.327381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.327381 (E_RNA) where: Base-Base interactions energy: -335.575 where: short stacking energy: -140.961 Base-Backbone interact. energy: -0.278 local terms energy: -149.473923 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -34.877 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -25.945 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: 5, replica: 5 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -399.664289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.664289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.664289 (E_RNA) where: Base-Base interactions energy: -256.746 where: short stacking energy: -131.074 Base-Backbone interact. energy: 0.107 local terms energy: -143.025553 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -27.465 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -36.833 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -426.637417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.637417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.637417 (E_RNA) where: Base-Base interactions energy: -290.256 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.173 local terms energy: -136.207741 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -32.345 flat angles P-C4'-P energy: -18.002 tors. eta vs tors. theta energy: -36.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -365.141639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.141639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.141639 (E_RNA) where: Base-Base interactions energy: -241.964 where: short stacking energy: -111.362 Base-Backbone interact. energy: -0.436 local terms energy: -122.741647 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -28.058 flat angles C4'-P-C4' energy: -23.352 flat angles P-C4'-P energy: -20.176 tors. eta vs tors. theta energy: -22.854 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: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -372.939612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.939612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.939612 (E_RNA) where: Base-Base interactions energy: -237.770 where: short stacking energy: -113.277 Base-Backbone interact. energy: -0.186 local terms energy: -134.983502 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -26.520 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -26.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -269.487998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.487998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.487998 (E_RNA) where: Base-Base interactions energy: -163.645 where: short stacking energy: -86.814 Base-Backbone interact. energy: -1.374 local terms energy: -104.468527 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -20.343 flat angles C4'-P-C4' energy: -28.327 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -12.902 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: 9 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -155.948245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.948245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.948245 (E_RNA) where: Base-Base interactions energy: -60.363 where: short stacking energy: -54.528 Base-Backbone interact. energy: -0.777 local terms energy: -94.808365 where: bonds (distance) C4'-P energy: -30.459 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -9.765 tors. eta vs tors. theta energy: -2.178 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: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -536.539101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.539101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.539101 (E_RNA) where: Base-Base interactions energy: -371.058 where: short stacking energy: -150.331 Base-Backbone interact. energy: -0.858 local terms energy: -164.623559 where: bonds (distance) C4'-P energy: -26.207 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -34.569 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -503.026243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.026243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.026243 (E_RNA) where: Base-Base interactions energy: -353.834 where: short stacking energy: -162.443 Base-Backbone interact. energy: -1.085 local terms energy: -148.106850 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -32.732 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -42.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -494.733653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.733653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.733653 (E_RNA) where: Base-Base interactions energy: -338.289 where: short stacking energy: -142.781 Base-Backbone interact. energy: -1.485 local terms energy: -154.959281 where: bonds (distance) C4'-P energy: -27.570 bonds (distance) P-C4' energy: -31.510 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -23.284 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -469.393633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.393633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.393633 (E_RNA) where: Base-Base interactions energy: -308.875 where: short stacking energy: -148.149 Base-Backbone interact. energy: -0.406 local terms energy: -160.113281 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -31.313 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -44.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -444.021075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.021075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.021075 (E_RNA) where: Base-Base interactions energy: -302.034 where: short stacking energy: -145.821 Base-Backbone interact. energy: -0.066 local terms energy: -141.921286 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -35.171 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -40.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -411.411114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.411114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.411114 (E_RNA) where: Base-Base interactions energy: -278.488 where: short stacking energy: -108.690 Base-Backbone interact. energy: -0.605 local terms energy: -132.317898 where: bonds (distance) C4'-P energy: -26.983 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -18.647 tors. eta vs tors. theta energy: -30.445 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -399.239976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.239976 (E_RNA) where: Base-Base interactions energy: -265.921 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.605 local terms energy: -132.714258 where: bonds (distance) C4'-P energy: -23.649 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -25.134 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -33.987 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: 8, replica: 8 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -373.519205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.519205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.519205 (E_RNA) where: Base-Base interactions energy: -242.168 where: short stacking energy: -123.393 Base-Backbone interact. energy: -0.553 local terms energy: -130.798286 where: bonds (distance) C4'-P energy: -27.141 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -25.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -260.905055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.905055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.905055 (E_RNA) where: Base-Base interactions energy: -167.520 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.172 local terms energy: -93.213150 where: bonds (distance) C4'-P energy: -23.119 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -24.909 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -10.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -140.316733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.316733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.316733 (E_RNA) where: Base-Base interactions energy: -54.022 where: short stacking energy: -28.564 Base-Backbone interact. energy: 0.861 local terms energy: -87.155142 where: bonds (distance) C4'-P energy: -30.402 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -25.512 flat angles P-C4'-P energy: -13.924 tors. eta vs tors. theta energy: 6.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -533.636061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.636061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.636061 (E_RNA) where: Base-Base interactions energy: -383.975 where: short stacking energy: -161.724 Base-Backbone interact. energy: -0.637 local terms energy: -149.024298 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -16.082 tors. eta vs tors. theta energy: -40.050 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: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -526.960268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.960268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.960268 (E_RNA) where: Base-Base interactions energy: -370.989 where: short stacking energy: -170.372 Base-Backbone interact. energy: -0.279 local terms energy: -155.691791 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -46.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -493.587907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.587907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.587907 (E_RNA) where: Base-Base interactions energy: -328.688 where: short stacking energy: -143.847 Base-Backbone interact. energy: -0.441 local terms energy: -164.459487 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -37.013 flat angles C4'-P-C4' energy: -30.104 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -45.038 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -482.172805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.172805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.172805 (E_RNA) where: Base-Base interactions energy: -336.712 where: short stacking energy: -147.797 Base-Backbone interact. energy: -1.117 local terms energy: -144.344058 where: bonds (distance) C4'-P energy: -29.227 bonds (distance) P-C4' energy: -24.517 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -15.701 tors. eta vs tors. theta energy: -42.393 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: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -449.135621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.135621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.135621 (E_RNA) where: Base-Base interactions energy: -296.027 where: short stacking energy: -125.675 Base-Backbone interact. energy: -0.968 local terms energy: -152.141028 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -36.334 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -427.126725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.126725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.126725 (E_RNA) where: Base-Base interactions energy: -293.207 where: short stacking energy: -138.433 Base-Backbone interact. energy: -0.575 local terms energy: -133.345021 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -23.031 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -17.821 tors. eta vs tors. theta energy: -35.920 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: 5 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -393.403735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.403735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.403735 (E_RNA) where: Base-Base interactions energy: -272.297 where: short stacking energy: -118.653 Base-Backbone interact. energy: -0.511 local terms energy: -120.595941 where: bonds (distance) C4'-P energy: -22.779 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -14.792 tors. eta vs tors. theta energy: -30.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -378.680801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.680801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.680801 (E_RNA) where: Base-Base interactions energy: -247.781 where: short stacking energy: -119.707 Base-Backbone interact. energy: -0.480 local terms energy: -130.419300 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -16.883 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: 9, replica: 10 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -261.874862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.874862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.874862 (E_RNA) where: Base-Base interactions energy: -166.856 where: short stacking energy: -75.625 Base-Backbone interact. energy: 1.230 local terms energy: -96.249331 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -23.619 flat angles P-C4'-P energy: -8.766 tors. eta vs tors. theta energy: -10.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -149.691001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.691001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.691001 (E_RNA) where: Base-Base interactions energy: -70.928 where: short stacking energy: -60.283 Base-Backbone interact. energy: -0.926 local terms energy: -77.837621 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -17.711 flat angles C4'-P-C4' energy: -19.266 flat angles P-C4'-P energy: -7.284 tors. eta vs tors. theta energy: -4.703 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: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -514.864564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.864564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.864564 (E_RNA) where: Base-Base interactions energy: -357.003 where: short stacking energy: -158.368 Base-Backbone interact. energy: -1.130 local terms energy: -156.731936 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -35.267 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -43.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -523.431253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.431253 (E_RNA) where: Base-Base interactions energy: -370.332 where: short stacking energy: -155.328 Base-Backbone interact. energy: -0.747 local terms energy: -152.352765 where: bonds (distance) C4'-P energy: -23.226 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -39.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -498.419190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.419190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.419190 (E_RNA) where: Base-Base interactions energy: -350.720 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.830 local terms energy: -146.868489 where: bonds (distance) C4'-P energy: -26.054 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.380 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: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -486.875865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.875865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.875865 (E_RNA) where: Base-Base interactions energy: -330.788 where: short stacking energy: -145.033 Base-Backbone interact. energy: -0.819 local terms energy: -155.268997 where: bonds (distance) C4'-P energy: -25.189 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.882 flat angles P-C4'-P energy: -19.185 tors. eta vs tors. theta energy: -47.123 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: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -448.418101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.418101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.418101 (E_RNA) where: Base-Base interactions energy: -296.876 where: short stacking energy: -149.765 Base-Backbone interact. energy: -0.278 local terms energy: -151.264349 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -31.993 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -42.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -406.095920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.095920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.095920 (E_RNA) where: Base-Base interactions energy: -284.097 where: short stacking energy: -133.540 Base-Backbone interact. energy: 0.095 local terms energy: -122.093994 where: bonds (distance) C4'-P energy: -20.929 bonds (distance) P-C4' energy: -24.999 flat angles C4'-P-C4' energy: -26.766 flat angles P-C4'-P energy: -12.959 tors. eta vs tors. theta energy: -36.441 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: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -389.851209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.851209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.851209 (E_RNA) where: Base-Base interactions energy: -251.690 where: short stacking energy: -132.641 Base-Backbone interact. energy: -0.039 local terms energy: -138.122123 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -23.937 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -34.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -364.972268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.972268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.972268 (E_RNA) where: Base-Base interactions energy: -232.822 where: short stacking energy: -116.925 Base-Backbone interact. energy: -0.571 local terms energy: -131.579470 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -26.442 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -30.865 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: 392 Temperature: 1.300000 Total energy: -331.973235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.973235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.973235 (E_RNA) where: Base-Base interactions energy: -215.189 where: short stacking energy: -88.630 Base-Backbone interact. energy: -0.922 local terms energy: -115.861788 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -21.405 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -16.529 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: 10, replica: 9 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -144.297749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.297749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.297749 (E_RNA) where: Base-Base interactions energy: -52.003 where: short stacking energy: -50.652 Base-Backbone interact. energy: 0.126 local terms energy: -92.420956 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -28.646 flat angles C4'-P-C4' energy: -26.080 flat angles P-C4'-P energy: -9.295 tors. eta vs tors. theta energy: -0.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -518.014168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.014168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.014168 (E_RNA) where: Base-Base interactions energy: -362.462 where: short stacking energy: -156.510 Base-Backbone interact. energy: -0.698 local terms energy: -154.854420 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -19.218 tors. eta vs tors. theta energy: -45.460 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -513.575348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.575348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.575348 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.147 local terms energy: -144.352767 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.851 flat angles C4'-P-C4' energy: -34.418 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -38.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -493.792634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.792634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.792634 (E_RNA) where: Base-Base interactions energy: -348.243 where: short stacking energy: -144.115 Base-Backbone interact. energy: -0.768 local terms energy: -144.781272 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -487.668223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.668223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.668223 (E_RNA) where: Base-Base interactions energy: -342.310 where: short stacking energy: -147.370 Base-Backbone interact. energy: -0.663 local terms energy: -144.695174 where: bonds (distance) C4'-P energy: -34.438 bonds (distance) P-C4' energy: -19.504 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -16.061 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -440.781757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.781757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.781757 (E_RNA) where: Base-Base interactions energy: -305.714 where: short stacking energy: -134.429 Base-Backbone interact. energy: -0.562 local terms energy: -134.506206 where: bonds (distance) C4'-P energy: -22.908 bonds (distance) P-C4' energy: -27.702 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -18.977 tors. eta vs tors. theta energy: -34.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -404.211507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.211507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.211507 (E_RNA) where: Base-Base interactions energy: -271.264 where: short stacking energy: -134.394 Base-Backbone interact. energy: -0.011 local terms energy: -132.936594 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -19.706 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -24.143 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: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -378.169915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.169915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.169915 (E_RNA) where: Base-Base interactions energy: -252.847 where: short stacking energy: -126.269 Base-Backbone interact. energy: -0.217 local terms energy: -125.106169 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -21.380 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -30.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -348.834795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.834795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.834795 (E_RNA) where: Base-Base interactions energy: -233.683 where: short stacking energy: -126.841 Base-Backbone interact. energy: -0.108 local terms energy: -115.043451 where: bonds (distance) C4'-P energy: -19.372 bonds (distance) P-C4' energy: -20.581 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -282.345038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.345038 (E_RNA) where: Base-Base interactions energy: -173.151 where: short stacking energy: -86.480 Base-Backbone interact. energy: -0.254 local terms energy: -108.940290 where: bonds (distance) C4'-P energy: -20.714 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -17.187 tors. eta vs tors. theta energy: -20.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -152.182250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.182250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.182250 (E_RNA) where: Base-Base interactions energy: -60.458 where: short stacking energy: -50.713 Base-Backbone interact. energy: -0.932 local terms energy: -90.791479 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -28.361 flat angles C4'-P-C4' energy: -11.462 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -9.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -525.752656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.752656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.752656 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -160.565 Base-Backbone interact. energy: -1.195 local terms energy: -154.408894 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -28.612 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -45.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -501.486919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.486919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.486919 (E_RNA) where: Base-Base interactions energy: -356.387 where: short stacking energy: -158.459 Base-Backbone interact. energy: -0.185 local terms energy: -144.914926 where: bonds (distance) C4'-P energy: -23.847 bonds (distance) P-C4' energy: -29.719 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -509.385713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.385713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.385713 (E_RNA) where: Base-Base interactions energy: -349.080 where: short stacking energy: -167.218 Base-Backbone interact. energy: -0.854 local terms energy: -159.451097 where: bonds (distance) C4'-P energy: -28.152 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -487.009159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.009159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.009159 (E_RNA) where: Base-Base interactions energy: -335.006 where: short stacking energy: -148.010 Base-Backbone interact. energy: -1.223 local terms energy: -150.780124 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -29.399 flat angles C4'-P-C4' energy: -32.129 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -37.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -434.095004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.095004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.095004 (E_RNA) where: Base-Base interactions energy: -299.023 where: short stacking energy: -145.355 Base-Backbone interact. energy: 0.202 local terms energy: -135.274510 where: bonds (distance) C4'-P energy: -25.144 bonds (distance) P-C4' energy: -19.328 flat angles C4'-P-C4' energy: -32.506 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -397.412363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.412363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.412363 (E_RNA) where: Base-Base interactions energy: -263.581 where: short stacking energy: -126.501 Base-Backbone interact. energy: -0.230 local terms energy: -133.600775 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -29.853 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -34.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -391.561977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.561977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.561977 (E_RNA) where: Base-Base interactions energy: -278.013 where: short stacking energy: -115.141 Base-Backbone interact. energy: -0.293 local terms energy: -113.255659 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.885 flat angles P-C4'-P energy: -15.410 tors. eta vs tors. theta energy: -28.579 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -330.558229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.558229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.558229 (E_RNA) where: Base-Base interactions energy: -210.601 where: short stacking energy: -97.544 Base-Backbone interact. energy: -0.446 local terms energy: -119.510834 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -25.110 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -16.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -273.709930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.709930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.709930 (E_RNA) where: Base-Base interactions energy: -166.743 where: short stacking energy: -80.307 Base-Backbone interact. energy: 1.650 local terms energy: -108.617449 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -29.320 flat angles P-C4'-P energy: -9.753 tors. eta vs tors. theta energy: -21.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -160.910519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.910519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.910519 (E_RNA) where: Base-Base interactions energy: -87.227 where: short stacking energy: -57.628 Base-Backbone interact. energy: 1.774 local terms energy: -75.457563 where: bonds (distance) C4'-P energy: -20.398 bonds (distance) P-C4' energy: -14.310 flat angles C4'-P-C4' energy: -22.721 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -0.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -520.856956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.856956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.856956 (E_RNA) where: Base-Base interactions energy: -359.753 where: short stacking energy: -153.889 Base-Backbone interact. energy: -1.078 local terms energy: -160.025571 where: bonds (distance) C4'-P energy: -29.852 bonds (distance) P-C4' energy: -32.945 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -45.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -506.911165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.911165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.911165 (E_RNA) where: Base-Base interactions energy: -352.419 where: short stacking energy: -159.932 Base-Backbone interact. energy: -0.714 local terms energy: -153.778339 where: bonds (distance) C4'-P energy: -26.525 bonds (distance) P-C4' energy: -30.731 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -23.819 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -507.571592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.571592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.571592 (E_RNA) where: Base-Base interactions energy: -345.759 where: short stacking energy: -152.854 Base-Backbone interact. energy: 0.326 local terms energy: -162.139030 where: bonds (distance) C4'-P energy: -30.694 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -33.773 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -46.026 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: 6 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -479.150241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.150241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.150241 (E_RNA) where: Base-Base interactions energy: -336.359 where: short stacking energy: -142.013 Base-Backbone interact. energy: -0.242 local terms energy: -142.549498 where: bonds (distance) C4'-P energy: -17.485 bonds (distance) P-C4' energy: -30.995 flat angles C4'-P-C4' energy: -31.891 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -38.530 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: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -453.977270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.977270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.977270 (E_RNA) where: Base-Base interactions energy: -300.349 where: short stacking energy: -151.071 Base-Backbone interact. energy: -0.159 local terms energy: -153.469982 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -27.647 flat angles C4'-P-C4' energy: -30.827 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -41.403 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: 395 Temperature: 1.150000 Total energy: -401.283520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.283520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283520 (E_RNA) where: Base-Base interactions energy: -270.475 where: short stacking energy: -133.134 Base-Backbone interact. energy: -0.905 local terms energy: -129.904044 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -20.911 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -31.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -387.182705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.182705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.182705 (E_RNA) where: Base-Base interactions energy: -262.467 where: short stacking energy: -133.315 Base-Backbone interact. energy: 0.373 local terms energy: -125.088701 where: bonds (distance) C4'-P energy: -20.457 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.655 tors. eta vs tors. theta energy: -35.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -346.883459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.883459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.883459 (E_RNA) where: Base-Base interactions energy: -225.012 where: short stacking energy: -111.026 Base-Backbone interact. energy: -0.525 local terms energy: -121.346231 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -14.078 tors. eta vs tors. theta energy: -25.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -266.867374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.867374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.867374 (E_RNA) where: Base-Base interactions energy: -168.339 where: short stacking energy: -85.854 Base-Backbone interact. energy: -0.888 local terms energy: -97.640184 where: bonds (distance) C4'-P energy: -26.800 bonds (distance) P-C4' energy: -16.707 flat angles C4'-P-C4' energy: -26.281 flat angles P-C4'-P energy: -14.644 tors. eta vs tors. theta energy: -13.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -159.778945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.778945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.778945 (E_RNA) where: Base-Base interactions energy: -78.347 where: short stacking energy: -42.768 Base-Backbone interact. energy: -1.268 local terms energy: -80.164478 where: bonds (distance) C4'-P energy: -20.957 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -28.965 flat angles P-C4'-P energy: -6.133 tors. eta vs tors. theta energy: 0.677 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: 1, replica: 2 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -517.425753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.425753 (E_RNA) where: Base-Base interactions energy: -360.671 where: short stacking energy: -152.903 Base-Backbone interact. energy: -1.106 local terms energy: -155.648211 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -43.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -493.574581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.574581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.574581 (E_RNA) where: Base-Base interactions energy: -350.865 where: short stacking energy: -146.886 Base-Backbone interact. energy: -1.513 local terms energy: -141.196230 where: bonds (distance) C4'-P energy: -23.923 bonds (distance) P-C4' energy: -27.207 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -17.170 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -494.811184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.811184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811184 (E_RNA) where: Base-Base interactions energy: -340.968 where: short stacking energy: -148.054 Base-Backbone interact. energy: -1.623 local terms energy: -152.220063 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -26.859 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -46.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -485.679208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.679208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.679208 (E_RNA) where: Base-Base interactions energy: -333.961 where: short stacking energy: -140.158 Base-Backbone interact. energy: -0.818 local terms energy: -150.900324 where: bonds (distance) C4'-P energy: -27.099 bonds (distance) P-C4' energy: -30.424 flat angles C4'-P-C4' energy: -29.809 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -40.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -466.728852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.728852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.728852 (E_RNA) where: Base-Base interactions energy: -301.638 where: short stacking energy: -143.768 Base-Backbone interact. energy: -0.975 local terms energy: -164.115685 where: bonds (distance) C4'-P energy: -29.892 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -24.593 tors. eta vs tors. theta energy: -42.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -432.168243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.168243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.168243 (E_RNA) where: Base-Base interactions energy: -287.422 where: short stacking energy: -147.705 Base-Backbone interact. energy: -0.275 local terms energy: -144.471402 where: bonds (distance) C4'-P energy: -21.909 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -31.824 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -38.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -346.590010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.590010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.590010 (E_RNA) where: Base-Base interactions energy: -216.945 where: short stacking energy: -105.222 Base-Backbone interact. energy: -0.028 local terms energy: -129.616904 where: bonds (distance) C4'-P energy: -30.257 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -30.644 flat angles P-C4'-P energy: -17.594 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -406.097584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.097584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.097584 (E_RNA) where: Base-Base interactions energy: -267.067 where: short stacking energy: -130.495 Base-Backbone interact. energy: 0.258 local terms energy: -139.288484 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -31.149 flat angles P-C4'-P energy: -17.953 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: 9, replica: 9 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -163.088010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -163.088010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -163.088010 (E_RNA) where: Base-Base interactions energy: -62.435 where: short stacking energy: -61.365 Base-Backbone interact. energy: -0.194 local terms energy: -100.459336 where: bonds (distance) C4'-P energy: -22.482 bonds (distance) P-C4' energy: -32.555 flat angles C4'-P-C4' energy: -21.270 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -5.906 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: 396 Temperature: 1.350000 Total energy: -249.184507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.184507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.184507 (E_RNA) where: Base-Base interactions energy: -149.270 where: short stacking energy: -73.983 Base-Backbone interact. energy: -0.375 local terms energy: -99.539300 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -25.335 flat angles P-C4'-P energy: -11.288 tors. eta vs tors. theta energy: -17.246 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: 2 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -531.440746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.440746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.440746 (E_RNA) where: Base-Base interactions energy: -378.837 where: short stacking energy: -163.476 Base-Backbone interact. energy: -0.657 local terms energy: -151.946673 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -19.868 tors. eta vs tors. theta energy: -42.234 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: 4 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -511.856868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.856868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.856868 (E_RNA) where: Base-Base interactions energy: -360.199 where: short stacking energy: -167.828 Base-Backbone interact. energy: -1.463 local terms energy: -150.195004 where: bonds (distance) C4'-P energy: -20.678 bonds (distance) P-C4' energy: -35.033 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -45.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -501.333012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.333012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.333012 (E_RNA) where: Base-Base interactions energy: -347.775 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.135 local terms energy: -153.422354 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -28.676 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -482.020544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.020544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020544 (E_RNA) where: Base-Base interactions energy: -326.891 where: short stacking energy: -144.977 Base-Backbone interact. energy: 1.009 local terms energy: -156.138461 where: bonds (distance) C4'-P energy: -30.645 bonds (distance) P-C4' energy: -25.280 flat angles C4'-P-C4' energy: -31.316 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -46.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -462.750714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.750714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.750714 (E_RNA) where: Base-Base interactions energy: -319.374 where: short stacking energy: -158.386 Base-Backbone interact. energy: 0.773 local terms energy: -144.149535 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -20.700 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -46.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -442.870677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.870677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.870677 (E_RNA) where: Base-Base interactions energy: -296.124 where: short stacking energy: -145.823 Base-Backbone interact. energy: -0.031 local terms energy: -146.716153 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -46.124 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: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -328.026973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.026973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.026973 (E_RNA) where: Base-Base interactions energy: -207.134 where: short stacking energy: -115.093 Base-Backbone interact. energy: -0.326 local terms energy: -120.566858 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -25.664 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -12.888 tors. eta vs tors. theta energy: -26.427 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: 8 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -379.210649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210649 (E_RNA) where: Base-Base interactions energy: -256.931 where: short stacking energy: -115.344 Base-Backbone interact. energy: -0.106 local terms energy: -122.173461 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -22.199 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -18.573 tors. eta vs tors. theta energy: -35.457 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: 9 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -154.680840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -154.680840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -154.680840 (E_RNA) where: Base-Base interactions energy: -69.535 where: short stacking energy: -55.847 Base-Backbone interact. energy: 0.758 local terms energy: -85.903926 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -32.286 flat angles C4'-P-C4' energy: -19.785 flat angles P-C4'-P energy: -7.280 tors. eta vs tors. theta energy: -3.029 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -241.709728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.709728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.709728 (E_RNA) where: Base-Base interactions energy: -153.620 where: short stacking energy: -68.897 Base-Backbone interact. energy: -0.683 local terms energy: -87.406115 where: bonds (distance) C4'-P energy: -16.850 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.751 flat angles P-C4'-P energy: -8.661 tors. eta vs tors. theta energy: -12.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -520.712076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.712076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.712076 (E_RNA) where: Base-Base interactions energy: -352.090 where: short stacking energy: -168.197 Base-Backbone interact. energy: -2.190 local terms energy: -166.432524 where: bonds (distance) C4'-P energy: -33.184 bonds (distance) P-C4' energy: -30.003 flat angles C4'-P-C4' energy: -35.726 flat angles P-C4'-P energy: -22.419 tors. eta vs tors. theta energy: -45.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -501.623978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.623978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.623978 (E_RNA) where: Base-Base interactions energy: -340.889 where: short stacking energy: -158.335 Base-Backbone interact. energy: -0.250 local terms energy: -160.484203 where: bonds (distance) C4'-P energy: -34.836 bonds (distance) P-C4' energy: -24.027 flat angles C4'-P-C4' energy: -33.864 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -503.016632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.016632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.016632 (E_RNA) where: Base-Base interactions energy: -347.942 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.465 local terms energy: -154.609339 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -32.838 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -44.562 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: 4, replica: 3 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -486.270513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.270513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.270513 (E_RNA) where: Base-Base interactions energy: -336.261 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.400 local terms energy: -149.609563 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -26.783 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -39.209 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -458.220578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.220578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.220578 (E_RNA) where: Base-Base interactions energy: -310.373 where: short stacking energy: -148.468 Base-Backbone interact. energy: -0.319 local terms energy: -147.528562 where: bonds (distance) C4'-P energy: -23.853 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -22.198 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: 6, replica: 1 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -419.477812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.477812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.477812 (E_RNA) where: Base-Base interactions energy: -293.034 where: short stacking energy: -142.122 Base-Backbone interact. energy: -0.045 local terms energy: -126.398500 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.390 flat angles P-C4'-P energy: -18.174 tors. eta vs tors. theta energy: -38.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -404.332079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.332079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.332079 (E_RNA) where: Base-Base interactions energy: -261.278 where: short stacking energy: -134.273 Base-Backbone interact. energy: 0.083 local terms energy: -143.137273 where: bonds (distance) C4'-P energy: -25.035 bonds (distance) P-C4' energy: -32.248 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -335.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.621759 (E_RNA) where: Base-Base interactions energy: -214.092 where: short stacking energy: -108.949 Base-Backbone interact. energy: -1.191 local terms energy: -120.338963 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -12.475 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -241.548058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.548058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.548058 (E_RNA) where: Base-Base interactions energy: -149.885 where: short stacking energy: -74.003 Base-Backbone interact. energy: 1.338 local terms energy: -93.001075 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -17.783 flat angles P-C4'-P energy: -13.884 tors. eta vs tors. theta energy: -19.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -151.571965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.571965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.571965 (E_RNA) where: Base-Base interactions energy: -67.629 where: short stacking energy: -57.288 Base-Backbone interact. energy: 1.210 local terms energy: -85.152808 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -29.307 flat angles C4'-P-C4' energy: -18.203 flat angles P-C4'-P energy: -5.952 tors. eta vs tors. theta energy: -6.526 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -516.185385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.185385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.185385 (E_RNA) where: Base-Base interactions energy: -355.713 where: short stacking energy: -145.550 Base-Backbone interact. energy: -0.831 local terms energy: -159.640579 where: bonds (distance) C4'-P energy: -33.755 bonds (distance) P-C4' energy: -36.830 flat angles C4'-P-C4' energy: -32.939 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -37.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -516.276851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.276851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.276851 (E_RNA) where: Base-Base interactions energy: -353.315 where: short stacking energy: -154.968 Base-Backbone interact. energy: -0.957 local terms energy: -162.005023 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -32.377 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -42.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -479.020765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.020765 (E_RNA) where: Base-Base interactions energy: -333.057 where: short stacking energy: -156.232 Base-Backbone interact. energy: -0.429 local terms energy: -145.535198 where: bonds (distance) C4'-P energy: -24.506 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -479.482787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.482787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.482787 (E_RNA) where: Base-Base interactions energy: -332.547 where: short stacking energy: -146.420 Base-Backbone interact. energy: 0.642 local terms energy: -147.578360 where: bonds (distance) C4'-P energy: -27.736 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -456.790004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.790004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.790004 (E_RNA) where: Base-Base interactions energy: -314.733 where: short stacking energy: -148.118 Base-Backbone interact. energy: -0.131 local terms energy: -141.925921 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -26.954 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -41.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -432.184350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.184350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.184350 (E_RNA) where: Base-Base interactions energy: -296.305 where: short stacking energy: -145.410 Base-Backbone interact. energy: -0.613 local terms energy: -135.266180 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -20.404 flat angles C4'-P-C4' energy: -29.077 flat angles P-C4'-P energy: -20.882 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -377.022871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.022871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.022871 (E_RNA) where: Base-Base interactions energy: -254.747 where: short stacking energy: -116.361 Base-Backbone interact. energy: -0.323 local terms energy: -121.952143 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -21.587 flat angles P-C4'-P energy: -12.231 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: 8, replica: 5 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -345.076214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.076214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.076214 (E_RNA) where: Base-Base interactions energy: -215.907 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.293 local terms energy: -128.876663 where: bonds (distance) C4'-P energy: -29.127 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -28.902 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: 10 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -229.339491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.339491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.339491 (E_RNA) where: Base-Base interactions energy: -121.299 where: short stacking energy: -77.206 Base-Backbone interact. energy: 0.677 local terms energy: -108.717582 where: bonds (distance) C4'-P energy: -26.059 bonds (distance) P-C4' energy: -19.709 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -15.942 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: 9 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -177.597149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.597149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.597149 (E_RNA) where: Base-Base interactions energy: -89.096 where: short stacking energy: -61.987 Base-Backbone interact. energy: -0.856 local terms energy: -87.645232 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -5.729 tors. eta vs tors. theta energy: -5.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -524.767158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.767158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.767158 (E_RNA) where: Base-Base interactions energy: -364.740 where: short stacking energy: -160.161 Base-Backbone interact. energy: -0.564 local terms energy: -159.463251 where: bonds (distance) C4'-P energy: -32.507 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -34.377 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -43.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -522.024421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.024421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.024421 (E_RNA) where: Base-Base interactions energy: -362.358 where: short stacking energy: -149.053 Base-Backbone interact. energy: -1.160 local terms energy: -158.507147 where: bonds (distance) C4'-P energy: -33.436 bonds (distance) P-C4' energy: -33.455 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: -41.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -499.144100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.144100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.144100 (E_RNA) where: Base-Base interactions energy: -346.603 where: short stacking energy: -147.992 Base-Backbone interact. energy: -0.231 local terms energy: -152.310059 where: bonds (distance) C4'-P energy: -32.587 bonds (distance) P-C4' energy: -24.946 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -486.703388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.703388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.703388 (E_RNA) where: Base-Base interactions energy: -337.608 where: short stacking energy: -151.892 Base-Backbone interact. energy: -1.894 local terms energy: -147.201089 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -22.979 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -41.379 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: 5, replica: 7 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -438.921225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.921225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.921225 (E_RNA) where: Base-Base interactions energy: -290.328 where: short stacking energy: -136.244 Base-Backbone interact. energy: -0.123 local terms energy: -148.469892 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -33.589 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -39.082 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: 1 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -417.636112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.636112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.636112 (E_RNA) where: Base-Base interactions energy: -298.899 where: short stacking energy: -147.997 Base-Backbone interact. energy: 0.530 local terms energy: -119.266655 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -14.875 flat angles C4'-P-C4' energy: -26.495 flat angles P-C4'-P energy: -11.652 tors. eta vs tors. theta energy: -41.168 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -367.448545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.448545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.448545 (E_RNA) where: Base-Base interactions energy: -237.744 where: short stacking energy: -108.062 Base-Backbone interact. energy: -0.772 local terms energy: -128.933215 where: bonds (distance) C4'-P energy: -23.696 bonds (distance) P-C4' energy: -22.277 flat angles C4'-P-C4' energy: -28.527 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -32.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -340.774770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.774770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.774770 (E_RNA) where: Base-Base interactions energy: -233.493 where: short stacking energy: -117.447 Base-Backbone interact. energy: -0.099 local terms energy: -107.182818 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -11.853 tors. eta vs tors. theta energy: -27.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -266.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.782168 (E_RNA) where: Base-Base interactions energy: -156.116 where: short stacking energy: -59.053 Base-Backbone interact. energy: -0.073 local terms energy: -110.593873 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -34.813 flat angles C4'-P-C4' energy: -21.819 flat angles P-C4'-P energy: -11.468 tors. eta vs tors. theta energy: -14.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -229.008398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.008398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.008398 (E_RNA) where: Base-Base interactions energy: -119.867 where: short stacking energy: -61.729 Base-Backbone interact. energy: -0.193 local terms energy: -108.948914 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -27.217 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -12.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -524.024517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.024517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.024517 (E_RNA) where: Base-Base interactions energy: -371.434 where: short stacking energy: -160.251 Base-Backbone interact. energy: -0.296 local terms energy: -152.294818 where: bonds (distance) C4'-P energy: -24.924 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -22.822 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: 2, replica: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -522.625001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.625001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.625001 (E_RNA) where: Base-Base interactions energy: -376.545 where: short stacking energy: -161.923 Base-Backbone interact. energy: -0.148 local terms energy: -145.931365 where: bonds (distance) C4'-P energy: -27.350 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -485.831281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.831281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.831281 (E_RNA) where: Base-Base interactions energy: -343.381 where: short stacking energy: -139.679 Base-Backbone interact. energy: -1.490 local terms energy: -140.960261 where: bonds (distance) C4'-P energy: -28.385 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -35.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -484.145886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.145886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.145886 (E_RNA) where: Base-Base interactions energy: -330.979 where: short stacking energy: -154.721 Base-Backbone interact. energy: -1.047 local terms energy: -152.120621 where: bonds (distance) C4'-P energy: -30.742 bonds (distance) P-C4' energy: -32.574 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -17.499 tors. eta vs tors. theta energy: -42.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -441.383960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.383960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.383960 (E_RNA) where: Base-Base interactions energy: -291.751 where: short stacking energy: -135.632 Base-Backbone interact. energy: -0.356 local terms energy: -149.277837 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -33.560 flat angles P-C4'-P energy: -19.344 tors. eta vs tors. theta energy: -38.258 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: 6, replica: 1 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -435.912819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.912819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.912819 (E_RNA) where: Base-Base interactions energy: -291.307 where: short stacking energy: -149.349 Base-Backbone interact. energy: 0.089 local terms energy: -144.694798 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -37.337 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: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -360.036605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.036605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.036605 (E_RNA) where: Base-Base interactions energy: -242.874 where: short stacking energy: -108.478 Base-Backbone interact. energy: -1.504 local terms energy: -115.658280 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -21.066 flat angles C4'-P-C4' energy: -26.534 flat angles P-C4'-P energy: -10.835 tors. eta vs tors. theta energy: -28.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -374.448382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.448382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.448382 (E_RNA) where: Base-Base interactions energy: -254.327 where: short stacking energy: -128.011 Base-Backbone interact. energy: -0.224 local terms energy: -119.897372 where: bonds (distance) C4'-P energy: -17.148 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -31.841 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -28.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -250.856069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.856069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.856069 (E_RNA) where: Base-Base interactions energy: -156.202 where: short stacking energy: -91.194 Base-Backbone interact. energy: 4.731 local terms energy: -99.384392 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -26.126 flat angles P-C4'-P energy: -14.194 tors. eta vs tors. theta energy: -16.034 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -177.369680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.369680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.369680 (E_RNA) where: Base-Base interactions energy: -93.936 where: short stacking energy: -48.734 Base-Backbone interact. energy: -0.302 local terms energy: -83.131871 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -18.239 flat angles P-C4'-P energy: -13.462 tors. eta vs tors. theta energy: -4.386 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -524.612617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.612617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.612617 (E_RNA) where: Base-Base interactions energy: -369.616 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.126 local terms energy: -154.870666 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -22.905 tors. eta vs tors. theta energy: -38.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -526.635017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.635017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.635017 (E_RNA) where: Base-Base interactions energy: -369.019 where: short stacking energy: -163.427 Base-Backbone interact. energy: -0.173 local terms energy: -157.443520 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -34.384 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -42.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -483.064538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.064538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.064538 (E_RNA) where: Base-Base interactions energy: -332.509 where: short stacking energy: -154.418 Base-Backbone interact. energy: -0.838 local terms energy: -149.717678 where: bonds (distance) C4'-P energy: -27.006 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -23.020 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: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -483.459040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.459040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.459040 (E_RNA) where: Base-Base interactions energy: -357.863 where: short stacking energy: -150.123 Base-Backbone interact. energy: -0.798 local terms energy: -124.797879 where: bonds (distance) C4'-P energy: -16.924 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -16.824 tors. eta vs tors. theta energy: -39.709 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: 5, replica: 1 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -414.482953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.482953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.482953 (E_RNA) where: Base-Base interactions energy: -280.070 where: short stacking energy: -132.270 Base-Backbone interact. energy: -0.439 local terms energy: -133.973722 where: bonds (distance) C4'-P energy: -25.124 bonds (distance) P-C4' energy: -23.588 flat angles C4'-P-C4' energy: -26.814 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -438.310362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.310362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.310362 (E_RNA) where: Base-Base interactions energy: -294.354 where: short stacking energy: -145.789 Base-Backbone interact. energy: -0.278 local terms energy: -143.677650 where: bonds (distance) C4'-P energy: -23.452 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -21.778 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -366.913086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.913086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.913086 (E_RNA) where: Base-Base interactions energy: -247.326 where: short stacking energy: -117.151 Base-Backbone interact. energy: 1.597 local terms energy: -121.184679 where: bonds (distance) C4'-P energy: -21.447 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -28.485 flat angles P-C4'-P energy: -7.694 tors. eta vs tors. theta energy: -31.781 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: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -339.101331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.101331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.101331 (E_RNA) where: Base-Base interactions energy: -218.409 where: short stacking energy: -83.399 Base-Backbone interact. energy: -0.182 local terms energy: -120.509978 where: bonds (distance) C4'-P energy: -26.580 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -24.864 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -19.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -199.976864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.976864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.976864 (E_RNA) where: Base-Base interactions energy: -109.058 where: short stacking energy: -55.919 Base-Backbone interact. energy: -0.333 local terms energy: -90.586380 where: bonds (distance) C4'-P energy: -21.392 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -12.826 flat angles P-C4'-P energy: -17.626 tors. eta vs tors. theta energy: -8.576 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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -241.016334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.016334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.016334 (E_RNA) where: Base-Base interactions energy: -141.308 where: short stacking energy: -63.771 Base-Backbone interact. energy: -1.568 local terms energy: -98.139823 where: bonds (distance) C4'-P energy: -24.725 bonds (distance) P-C4' energy: -27.622 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -11.197 tors. eta vs tors. theta energy: -6.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -528.937598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.937598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.937598 (E_RNA) where: Base-Base interactions energy: -375.716 where: short stacking energy: -164.031 Base-Backbone interact. energy: -0.236 local terms energy: -152.985074 where: bonds (distance) C4'-P energy: -25.756 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -43.009 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -500.243424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.243424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.243424 (E_RNA) where: Base-Base interactions energy: -343.577 where: short stacking energy: -157.932 Base-Backbone interact. energy: -0.679 local terms energy: -155.987665 where: bonds (distance) C4'-P energy: -28.998 bonds (distance) P-C4' energy: -28.147 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -17.335 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: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -489.599201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.599201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.599201 (E_RNA) where: Base-Base interactions energy: -345.750 where: short stacking energy: -154.060 Base-Backbone interact. energy: -0.129 local terms energy: -143.720763 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -39.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -478.178964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.178964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.178964 (E_RNA) where: Base-Base interactions energy: -326.823 where: short stacking energy: -135.348 Base-Backbone interact. energy: -0.339 local terms energy: -151.016916 where: bonds (distance) C4'-P energy: -28.944 bonds (distance) P-C4' energy: -33.243 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -38.795 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: 5, replica: 1 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -425.663185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.663185 (E_RNA) where: Base-Base interactions energy: -286.179 where: short stacking energy: -141.552 Base-Backbone interact. energy: -1.692 local terms energy: -137.792418 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -20.278 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.343 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -438.124706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.124706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.124706 (E_RNA) where: Base-Base interactions energy: -290.085 where: short stacking energy: -139.441 Base-Backbone interact. energy: -0.244 local terms energy: -147.796031 where: bonds (distance) C4'-P energy: -24.185 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -29.423 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -42.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -373.904633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.904633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.904633 (E_RNA) where: Base-Base interactions energy: -250.830 where: short stacking energy: -124.763 Base-Backbone interact. energy: 0.557 local terms energy: -123.632262 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -21.861 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -34.725 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -330.943974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.943974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.943974 (E_RNA) where: Base-Base interactions energy: -212.459 where: short stacking energy: -97.959 Base-Backbone interact. energy: -1.733 local terms energy: -116.751899 where: bonds (distance) C4'-P energy: -32.475 bonds (distance) P-C4' energy: -25.415 flat angles C4'-P-C4' energy: -23.658 flat angles P-C4'-P energy: -14.043 tors. eta vs tors. theta energy: -21.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -159.223049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.223049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.223049 (E_RNA) where: Base-Base interactions energy: -69.018 where: short stacking energy: -56.505 Base-Backbone interact. energy: 0.012 local terms energy: -90.217371 where: bonds (distance) C4'-P energy: -19.623 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -12.365 tors. eta vs tors. theta energy: -7.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -241.597303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.597303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.597303 (E_RNA) where: Base-Base interactions energy: -149.762 where: short stacking energy: -77.464 Base-Backbone interact. energy: -0.530 local terms energy: -91.305620 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -11.424 flat angles P-C4'-P energy: -11.678 tors. eta vs tors. theta energy: -17.733 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: 1, replica: 4 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -513.945709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.945709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.945709 (E_RNA) where: Base-Base interactions energy: -355.396 where: short stacking energy: -168.153 Base-Backbone interact. energy: -0.461 local terms energy: -158.088896 where: bonds (distance) C4'-P energy: -29.446 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -18.520 tors. eta vs tors. theta energy: -48.414 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: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -525.783354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.783354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.783354 (E_RNA) where: Base-Base interactions energy: -365.359 where: short stacking energy: -156.287 Base-Backbone interact. energy: -0.157 local terms energy: -160.266831 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -27.488 tors. eta vs tors. theta energy: -46.812 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: 3 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -495.298184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.298184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.298184 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -141.105 Base-Backbone interact. energy: -0.364 local terms energy: -144.341825 where: bonds (distance) C4'-P energy: -26.147 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -34.297 flat angles P-C4'-P energy: -21.707 tors. eta vs tors. theta energy: -37.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -485.016630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.016630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.016630 (E_RNA) where: Base-Base interactions energy: -332.811 where: short stacking energy: -147.390 Base-Backbone interact. energy: -1.103 local terms energy: -151.103031 where: bonds (distance) C4'-P energy: -26.783 bonds (distance) P-C4' energy: -34.687 flat angles C4'-P-C4' energy: -27.764 flat angles P-C4'-P energy: -18.308 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: 5, replica: 7 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -464.598146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.598146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.598146 (E_RNA) where: Base-Base interactions energy: -311.697 where: short stacking energy: -162.232 Base-Backbone interact. energy: 0.190 local terms energy: -153.091268 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -17.611 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -418.450037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.450037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.450037 (E_RNA) where: Base-Base interactions energy: -286.116 where: short stacking energy: -134.506 Base-Backbone interact. energy: -0.171 local terms energy: -132.162744 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -20.288 flat angles C4'-P-C4' energy: -30.397 flat angles P-C4'-P energy: -19.893 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -356.999438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.999438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.999438 (E_RNA) where: Base-Base interactions energy: -228.009 where: short stacking energy: -107.800 Base-Backbone interact. energy: -1.280 local terms energy: -127.710366 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -30.401 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -16.180 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -357.672167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.672167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.672167 (E_RNA) where: Base-Base interactions energy: -243.443 where: short stacking energy: -105.665 Base-Backbone interact. energy: 0.220 local terms energy: -114.449202 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -28.006 flat angles P-C4'-P energy: -12.308 tors. eta vs tors. theta energy: -25.284 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: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -263.212932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.212932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.212932 (E_RNA) where: Base-Base interactions energy: -148.163 where: short stacking energy: -92.170 Base-Backbone interact. energy: -0.259 local terms energy: -114.789992 where: bonds (distance) C4'-P energy: -30.988 bonds (distance) P-C4' energy: -31.500 flat angles C4'-P-C4' energy: -25.908 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -15.930 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -165.951929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -165.951929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -165.951929 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -59.991 Base-Backbone interact. energy: -0.337 local terms energy: -100.327418 where: bonds (distance) C4'-P energy: -18.072 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -26.505 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -6.236 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -508.875578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.875578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.875578 (E_RNA) where: Base-Base interactions energy: -350.869 where: short stacking energy: -159.981 Base-Backbone interact. energy: -0.516 local terms energy: -157.490533 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -28.653 flat angles C4'-P-C4' energy: -32.431 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -512.243992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.243992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.243992 (E_RNA) where: Base-Base interactions energy: -356.010 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.720 local terms energy: -155.514087 where: bonds (distance) C4'-P energy: -28.017 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -31.929 flat angles P-C4'-P energy: -21.221 tors. eta vs tors. theta energy: -45.220 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -514.516544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.516544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.516544 (E_RNA) where: Base-Base interactions energy: -363.587 where: short stacking energy: -148.889 Base-Backbone interact. energy: -1.058 local terms energy: -149.872240 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -28.535 flat angles P-C4'-P energy: -22.485 tors. eta vs tors. theta energy: -41.940 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -464.846817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.846817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.846817 (E_RNA) where: Base-Base interactions energy: -319.471 where: short stacking energy: -153.251 Base-Backbone interact. energy: 0.314 local terms energy: -145.690611 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -24.340 flat angles C4'-P-C4' energy: -30.336 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -48.460 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: 6 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -480.523654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.523654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.523654 (E_RNA) where: Base-Base interactions energy: -340.389 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.481 local terms energy: -139.654146 where: bonds (distance) C4'-P energy: -25.714 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.102 tors. eta vs tors. theta energy: -40.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -398.604011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.604011 (E_RNA) where: Base-Base interactions energy: -265.345 where: short stacking energy: -126.088 Base-Backbone interact. energy: 1.761 local terms energy: -135.020128 where: bonds (distance) C4'-P energy: -24.435 bonds (distance) P-C4' energy: -33.137 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -18.279 tors. eta vs tors. theta energy: -30.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -341.961731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.961731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.961731 (E_RNA) where: Base-Base interactions energy: -220.828 where: short stacking energy: -110.398 Base-Backbone interact. energy: -0.423 local terms energy: -120.710026 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.426 tors. eta vs tors. theta energy: -25.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -345.161152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.161152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.161152 (E_RNA) where: Base-Base interactions energy: -238.419 where: short stacking energy: -105.630 Base-Backbone interact. energy: 0.535 local terms energy: -107.276485 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -18.004 flat angles C4'-P-C4' energy: -28.034 flat angles P-C4'-P energy: -16.136 tors. eta vs tors. theta energy: -22.197 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: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -251.266305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.266305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.266305 (E_RNA) where: Base-Base interactions energy: -142.695 where: short stacking energy: -74.181 Base-Backbone interact. energy: -1.443 local terms energy: -107.128174 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -29.570 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -9.479 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: 9 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -142.779473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.779473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.779473 (E_RNA) where: Base-Base interactions energy: -50.886 where: short stacking energy: -47.841 Base-Backbone interact. energy: -0.324 local terms energy: -91.569589 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -13.289 tors. eta vs tors. theta energy: 0.898 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -525.194962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.194962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.194962 (E_RNA) where: Base-Base interactions energy: -373.302 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.791 local terms energy: -151.101752 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -34.085 flat angles P-C4'-P energy: -22.061 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: 2, replica: 4 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -506.411366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.411366 (E_RNA) where: Base-Base interactions energy: -354.980 where: short stacking energy: -169.873 Base-Backbone interact. energy: -1.197 local terms energy: -150.234389 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -36.670 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -46.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -518.815391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.815391 (E_RNA) where: Base-Base interactions energy: -364.313 where: short stacking energy: -157.509 Base-Backbone interact. energy: -0.087 local terms energy: -154.415358 where: bonds (distance) C4'-P energy: -26.721 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -28.812 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -469.597817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.597817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.597817 (E_RNA) where: Base-Base interactions energy: -312.224 where: short stacking energy: -149.837 Base-Backbone interact. energy: -0.008 local terms energy: -157.365620 where: bonds (distance) C4'-P energy: -24.292 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -48.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -481.014569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.014569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.014569 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -145.788 Base-Backbone interact. energy: -1.046 local terms energy: -141.057890 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -29.212 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -399.796475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.796475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.796475 (E_RNA) where: Base-Base interactions energy: -274.155 where: short stacking energy: -123.893 Base-Backbone interact. energy: -0.241 local terms energy: -125.401190 where: bonds (distance) C4'-P energy: -20.320 bonds (distance) P-C4' energy: -26.515 flat angles C4'-P-C4' energy: -28.805 flat angles P-C4'-P energy: -19.157 tors. eta vs tors. theta energy: -30.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -358.334246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334246 (E_RNA) where: Base-Base interactions energy: -217.774 where: short stacking energy: -108.284 Base-Backbone interact. energy: -1.000 local terms energy: -139.560053 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -21.353 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -309.175122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.175122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.175122 (E_RNA) where: Base-Base interactions energy: -203.411 where: short stacking energy: -87.614 Base-Backbone interact. energy: -0.816 local terms energy: -104.947613 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -11.431 tors. eta vs tors. theta energy: -18.562 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -263.293247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.293247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.293247 (E_RNA) where: Base-Base interactions energy: -154.157 where: short stacking energy: -73.545 Base-Backbone interact. energy: -1.177 local terms energy: -107.958543 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -29.004 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -10.399 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: 10, replica: 9 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -150.280381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.280381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.280381 (E_RNA) where: Base-Base interactions energy: -53.767 where: short stacking energy: -49.266 Base-Backbone interact. energy: 1.096 local terms energy: -97.609702 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -26.748 flat angles C4'-P-C4' energy: -24.983 flat angles P-C4'-P energy: -13.520 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -507.151725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.151725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.151725 (E_RNA) where: Base-Base interactions energy: -352.301 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.834 local terms energy: -154.016715 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -34.359 flat angles P-C4'-P energy: -20.085 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: 2, replica: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -524.733298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.733298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.733298 (E_RNA) where: Base-Base interactions energy: -363.996 where: short stacking energy: -156.442 Base-Backbone interact. energy: -1.664 local terms energy: -159.073161 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -22.073 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: 3, replica: 4 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -488.860631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.860631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.860631 (E_RNA) where: Base-Base interactions energy: -332.010 where: short stacking energy: -152.868 Base-Backbone interact. energy: -0.580 local terms energy: -156.270367 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -41.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -478.273935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.273935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.273935 (E_RNA) where: Base-Base interactions energy: -325.573 where: short stacking energy: -135.819 Base-Backbone interact. energy: -1.149 local terms energy: -151.551703 where: bonds (distance) C4'-P energy: -18.328 bonds (distance) P-C4' energy: -34.519 flat angles C4'-P-C4' energy: -35.465 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -438.555096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.555096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.555096 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -136.702 Base-Backbone interact. energy: -0.020 local terms energy: -149.071390 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.964 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -402.995863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.995863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.995863 (E_RNA) where: Base-Base interactions energy: -275.355 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.367 local terms energy: -127.274138 where: bonds (distance) C4'-P energy: -24.091 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -32.022 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -359.348136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.348136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.348136 (E_RNA) where: Base-Base interactions energy: -223.135 where: short stacking energy: -117.970 Base-Backbone interact. energy: -1.221 local terms energy: -134.991876 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -26.664 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -355.483146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.483146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.483146 (E_RNA) where: Base-Base interactions energy: -235.629 where: short stacking energy: -106.078 Base-Backbone interact. energy: 1.488 local terms energy: -121.341773 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -29.763 flat angles P-C4'-P energy: -15.871 tors. eta vs tors. theta energy: -27.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -252.133077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.133077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.133077 (E_RNA) where: Base-Base interactions energy: -139.033 where: short stacking energy: -67.597 Base-Backbone interact. energy: -0.177 local terms energy: -112.923111 where: bonds (distance) C4'-P energy: -28.173 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -17.254 tors. eta vs tors. theta energy: -13.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -139.197459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.197459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.197459 (E_RNA) where: Base-Base interactions energy: -55.786 where: short stacking energy: -48.510 Base-Backbone interact. energy: 0.837 local terms energy: -84.249150 where: bonds (distance) C4'-P energy: -18.134 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -26.601 flat angles P-C4'-P energy: -14.499 tors. eta vs tors. theta energy: -2.561 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -541.576341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.576341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.576341 (E_RNA) where: Base-Base interactions energy: -378.853 where: short stacking energy: -164.340 Base-Backbone interact. energy: -0.588 local terms energy: -162.135186 where: bonds (distance) C4'-P energy: -35.322 bonds (distance) P-C4' energy: -33.258 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -43.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -522.620412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.620412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.620412 (E_RNA) where: Base-Base interactions energy: -362.985 where: short stacking energy: -157.547 Base-Backbone interact. energy: -0.734 local terms energy: -158.900771 where: bonds (distance) C4'-P energy: -31.915 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -493.330755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.330755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.330755 (E_RNA) where: Base-Base interactions energy: -348.947 where: short stacking energy: -139.642 Base-Backbone interact. energy: 0.811 local terms energy: -145.194925 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -34.109 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: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -478.169962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.169962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.169962 (E_RNA) where: Base-Base interactions energy: -338.603 where: short stacking energy: -147.693 Base-Backbone interact. energy: -1.828 local terms energy: -137.739453 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -25.851 flat angles C4'-P-C4' energy: -29.945 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -34.731 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -447.032760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.032760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.032760 (E_RNA) where: Base-Base interactions energy: -304.439 where: short stacking energy: -147.007 Base-Backbone interact. energy: -0.199 local terms energy: -142.394393 where: bonds (distance) C4'-P energy: -24.470 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -29.655 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -38.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -412.072594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.072594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.072594 (E_RNA) where: Base-Base interactions energy: -272.980 where: short stacking energy: -134.435 Base-Backbone interact. energy: 0.137 local terms energy: -139.229353 where: bonds (distance) C4'-P energy: -25.641 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -32.165 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: -34.273 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -357.852807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.852807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.852807 (E_RNA) where: Base-Base interactions energy: -223.909 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.804 local terms energy: -133.139357 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -16.750 tors. eta vs tors. theta energy: -25.918 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -338.974121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.974121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.974121 (E_RNA) where: Base-Base interactions energy: -228.026 where: short stacking energy: -95.224 Base-Backbone interact. energy: 1.049 local terms energy: -111.997348 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -23.062 flat angles C4'-P-C4' energy: -21.596 flat angles P-C4'-P energy: -12.369 tors. eta vs tors. theta energy: -24.631 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -259.716074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.716074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.716074 (E_RNA) where: Base-Base interactions energy: -152.416 where: short stacking energy: -81.362 Base-Backbone interact. energy: -0.693 local terms energy: -106.606512 where: bonds (distance) C4'-P energy: -20.022 bonds (distance) P-C4' energy: -30.651 flat angles C4'-P-C4' energy: -24.719 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -13.167 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: 9 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -162.043028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -162.043028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -162.043028 (E_RNA) where: Base-Base interactions energy: -68.825 where: short stacking energy: -33.592 Base-Backbone interact. energy: 0.625 local terms energy: -93.843165 where: bonds (distance) C4'-P energy: -33.432 bonds (distance) P-C4' energy: -30.435 flat angles C4'-P-C4' energy: -17.760 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: 5.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -525.972055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.972055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.972055 (E_RNA) where: Base-Base interactions energy: -371.007 where: short stacking energy: -155.719 Base-Backbone interact. energy: -1.502 local terms energy: -153.463785 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -34.007 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -41.109 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: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -503.278536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.278536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.278536 (E_RNA) where: Base-Base interactions energy: -350.376 where: short stacking energy: -143.117 Base-Backbone interact. energy: -0.398 local terms energy: -152.504410 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -31.420 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -35.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -514.112583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.112583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.112583 (E_RNA) where: Base-Base interactions energy: -354.258 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.841 local terms energy: -159.013637 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -34.030 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -43.697 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: 4, replica: 7 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -462.686720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.686720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.686720 (E_RNA) where: Base-Base interactions energy: -322.088 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.258 local terms energy: -140.340255 where: bonds (distance) C4'-P energy: -26.294 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -24.906 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -44.275 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -479.799051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.799051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.799051 (E_RNA) where: Base-Base interactions energy: -339.671 where: short stacking energy: -157.462 Base-Backbone interact. energy: -0.756 local terms energy: -139.372218 where: bonds (distance) C4'-P energy: -29.275 bonds (distance) P-C4' energy: -23.398 flat angles C4'-P-C4' energy: -26.268 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -40.795 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: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -362.609587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.609587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.609587 (E_RNA) where: Base-Base interactions energy: -224.963 where: short stacking energy: -119.471 Base-Backbone interact. energy: -1.356 local terms energy: -136.291022 where: bonds (distance) C4'-P energy: -30.592 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -18.842 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: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -377.957001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.957001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.957001 (E_RNA) where: Base-Base interactions energy: -256.180 where: short stacking energy: -116.745 Base-Backbone interact. energy: -0.932 local terms energy: -120.845560 where: bonds (distance) C4'-P energy: -25.862 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -26.780 flat angles P-C4'-P energy: -14.162 tors. eta vs tors. theta energy: -29.703 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: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -362.709596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.709596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.709596 (E_RNA) where: Base-Base interactions energy: -238.745 where: short stacking energy: -108.067 Base-Backbone interact. energy: 1.927 local terms energy: -125.891249 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -24.554 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: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -257.383105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.383105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.383105 (E_RNA) where: Base-Base interactions energy: -159.697 where: short stacking energy: -72.493 Base-Backbone interact. energy: -0.895 local terms energy: -96.790590 where: bonds (distance) C4'-P energy: -18.255 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -24.211 flat angles P-C4'-P energy: -18.250 tors. eta vs tors. theta energy: -10.397 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: 9 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -151.400684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.400684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.400684 (E_RNA) where: Base-Base interactions energy: -52.613 where: short stacking energy: -49.454 Base-Backbone interact. energy: -1.251 local terms energy: -97.537070 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -33.981 flat angles C4'-P-C4' energy: -19.236 flat angles P-C4'-P energy: -11.865 tors. eta vs tors. theta energy: -6.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -529.218887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.218887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.218887 (E_RNA) where: Base-Base interactions energy: -371.650 where: short stacking energy: -158.485 Base-Backbone interact. energy: -0.147 local terms energy: -157.422615 where: bonds (distance) C4'-P energy: -30.716 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -498.127823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.127823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.127823 (E_RNA) where: Base-Base interactions energy: -351.578 where: short stacking energy: -148.670 Base-Backbone interact. energy: -0.130 local terms energy: -146.420426 where: bonds (distance) C4'-P energy: -24.815 bonds (distance) P-C4' energy: -27.243 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -505.591039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.591039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.591039 (E_RNA) where: Base-Base interactions energy: -349.446 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.435 local terms energy: -155.710321 where: bonds (distance) C4'-P energy: -29.632 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -21.877 tors. eta vs tors. theta energy: -43.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -467.846192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.846192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.846192 (E_RNA) where: Base-Base interactions energy: -316.429 where: short stacking energy: -148.407 Base-Backbone interact. energy: -0.028 local terms energy: -151.389463 where: bonds (distance) C4'-P energy: -29.301 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -32.898 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -38.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -480.473663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.473663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.473663 (E_RNA) where: Base-Base interactions energy: -325.838 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.706 local terms energy: -153.929938 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -31.520 flat angles P-C4'-P energy: -21.778 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: 6, replica: 5 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -363.821287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.821287 (E_RNA) where: Base-Base interactions energy: -239.911 where: short stacking energy: -112.180 Base-Backbone interact. energy: -0.917 local terms energy: -122.993046 where: bonds (distance) C4'-P energy: -22.233 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -11.383 tors. eta vs tors. theta energy: -34.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -431.495306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.495306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.495306 (E_RNA) where: Base-Base interactions energy: -291.861 where: short stacking energy: -131.470 Base-Backbone interact. energy: -0.474 local terms energy: -139.159504 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -368.356331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.356331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.356331 (E_RNA) where: Base-Base interactions energy: -245.996 where: short stacking energy: -112.061 Base-Backbone interact. energy: -0.913 local terms energy: -121.447633 where: bonds (distance) C4'-P energy: -26.369 bonds (distance) P-C4' energy: -20.620 flat angles C4'-P-C4' energy: -28.390 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -27.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -231.566811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.566811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.566811 (E_RNA) where: Base-Base interactions energy: -134.492 where: short stacking energy: -71.282 Base-Backbone interact. energy: -1.022 local terms energy: -96.052713 where: bonds (distance) C4'-P energy: -23.268 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -10.512 tors. eta vs tors. theta energy: -9.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -140.571586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.571586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.571586 (E_RNA) where: Base-Base interactions energy: -60.835 where: short stacking energy: -50.806 Base-Backbone interact. energy: -0.378 local terms energy: -79.358538 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -21.948 flat angles P-C4'-P energy: -11.785 tors. eta vs tors. theta energy: 2.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -531.885647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.885647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.885647 (E_RNA) where: Base-Base interactions energy: -376.500 where: short stacking energy: -161.903 Base-Backbone interact. energy: -0.560 local terms energy: -154.825966 where: bonds (distance) C4'-P energy: -30.768 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -40.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -499.292123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.292123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.292123 (E_RNA) where: Base-Base interactions energy: -350.611 where: short stacking energy: -151.607 Base-Backbone interact. energy: -0.517 local terms energy: -148.163742 where: bonds (distance) C4'-P energy: -29.021 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -21.010 tors. eta vs tors. theta energy: -33.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -514.204155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.204155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.204155 (E_RNA) where: Base-Base interactions energy: -363.919 where: short stacking energy: -156.496 Base-Backbone interact. energy: -0.387 local terms energy: -149.898497 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.567 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -42.733 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: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -447.600081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.600081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.600081 (E_RNA) where: Base-Base interactions energy: -316.301 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.428 local terms energy: -130.871289 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -21.142 tors. eta vs tors. theta energy: -34.020 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -459.343703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.343703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.343703 (E_RNA) where: Base-Base interactions energy: -321.115 where: short stacking energy: -135.777 Base-Backbone interact. energy: -1.325 local terms energy: -136.903726 where: bonds (distance) C4'-P energy: -23.639 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -10.600 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -423.506884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.506884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.506884 (E_RNA) where: Base-Base interactions energy: -286.954 where: short stacking energy: -128.563 Base-Backbone interact. energy: -0.915 local terms energy: -135.637244 where: bonds (distance) C4'-P energy: -29.406 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -30.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -363.184991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.184991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.184991 (E_RNA) where: Base-Base interactions energy: -232.839 where: short stacking energy: -113.186 Base-Backbone interact. energy: -0.294 local terms energy: -130.052617 where: bonds (distance) C4'-P energy: -22.192 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -29.605 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -342.351096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.351096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.351096 (E_RNA) where: Base-Base interactions energy: -227.013 where: short stacking energy: -111.231 Base-Backbone interact. energy: 0.674 local terms energy: -116.011558 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -26.806 flat angles P-C4'-P energy: -14.493 tors. eta vs tors. theta energy: -26.381 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -263.880290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.880290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.880290 (E_RNA) where: Base-Base interactions energy: -171.997 where: short stacking energy: -78.287 Base-Backbone interact. energy: 0.347 local terms energy: -92.230149 where: bonds (distance) C4'-P energy: -20.156 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -23.086 flat angles P-C4'-P energy: -8.111 tors. eta vs tors. theta energy: -8.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -140.606167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -140.606167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -140.606167 (E_RNA) where: Base-Base interactions energy: -59.650 where: short stacking energy: -50.719 Base-Backbone interact. energy: 1.215 local terms energy: -82.170549 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -17.508 flat angles P-C4'-P energy: -12.506 tors. eta vs tors. theta energy: 2.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -504.470052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.470052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.470052 (E_RNA) where: Base-Base interactions energy: -346.530 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.571 local terms energy: -157.368667 where: bonds (distance) C4'-P energy: -30.119 bonds (distance) P-C4' energy: -35.074 flat angles C4'-P-C4' energy: -29.365 flat angles P-C4'-P energy: -24.447 tors. eta vs tors. theta energy: -38.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -538.798490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.798490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.798490 (E_RNA) where: Base-Base interactions energy: -387.144 where: short stacking energy: -170.671 Base-Backbone interact. energy: -0.163 local terms energy: -151.491759 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -25.017 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -44.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -475.188841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.188841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.188841 (E_RNA) where: Base-Base interactions energy: -315.939 where: short stacking energy: -155.623 Base-Backbone interact. energy: -0.645 local terms energy: -158.604372 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -30.432 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -43.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -514.217429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.217429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.217429 (E_RNA) where: Base-Base interactions energy: -351.300 where: short stacking energy: -169.262 Base-Backbone interact. energy: -0.407 local terms energy: -162.510029 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -34.788 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -478.682026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.682026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.682026 (E_RNA) where: Base-Base interactions energy: -340.759 where: short stacking energy: -143.381 Base-Backbone interact. energy: -0.601 local terms energy: -137.321386 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -22.041 flat angles C4'-P-C4' energy: -29.205 flat angles P-C4'-P energy: -20.544 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: 6, replica: 1 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -424.200504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.200504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.200504 (E_RNA) where: Base-Base interactions energy: -299.105 where: short stacking energy: -131.072 Base-Backbone interact. energy: 2.141 local terms energy: -127.236663 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -28.498 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -20.935 tors. eta vs tors. theta energy: -27.568 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -372.974356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.974356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.974356 (E_RNA) where: Base-Base interactions energy: -260.453 where: short stacking energy: -126.768 Base-Backbone interact. energy: 0.025 local terms energy: -112.546241 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -25.008 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -11.682 tors. eta vs tors. theta energy: -24.744 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -342.685244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.685244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.685244 (E_RNA) where: Base-Base interactions energy: -224.025 where: short stacking energy: -111.306 Base-Backbone interact. energy: -0.172 local terms energy: -118.487911 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.606 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -24.449 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -291.506750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.506750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.506750 (E_RNA) where: Base-Base interactions energy: -173.602 where: short stacking energy: -93.222 Base-Backbone interact. energy: -1.225 local terms energy: -116.679889 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.721 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -16.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -157.218910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.218910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.218910 (E_RNA) where: Base-Base interactions energy: -69.303 where: short stacking energy: -58.323 Base-Backbone interact. energy: -0.494 local terms energy: -87.421605 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -12.866 tors. eta vs tors. theta energy: -1.602 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -510.442037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.442037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.442037 (E_RNA) where: Base-Base interactions energy: -352.672 where: short stacking energy: -142.970 Base-Backbone interact. energy: -0.242 local terms energy: -157.527835 where: bonds (distance) C4'-P energy: -28.700 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -34.226 flat angles P-C4'-P energy: -26.809 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -525.787066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.787066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.787066 (E_RNA) where: Base-Base interactions energy: -369.536 where: short stacking energy: -162.326 Base-Backbone interact. energy: -0.259 local terms energy: -155.991847 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -35.965 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -44.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -477.937838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.937838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.937838 (E_RNA) where: Base-Base interactions energy: -321.395 where: short stacking energy: -156.291 Base-Backbone interact. energy: -0.021 local terms energy: -156.521427 where: bonds (distance) C4'-P energy: -26.910 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -21.664 tors. eta vs tors. theta energy: -46.786 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: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -486.936653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.936653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.936653 (E_RNA) where: Base-Base interactions energy: -337.682 where: short stacking energy: -144.358 Base-Backbone interact. energy: -0.336 local terms energy: -148.918241 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -478.977847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.977847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.977847 (E_RNA) where: Base-Base interactions energy: -327.519 where: short stacking energy: -131.268 Base-Backbone interact. energy: 0.302 local terms energy: -151.760903 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -404.990587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.990587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.990587 (E_RNA) where: Base-Base interactions energy: -287.397 where: short stacking energy: -126.044 Base-Backbone interact. energy: -0.116 local terms energy: -117.478054 where: bonds (distance) C4'-P energy: -19.688 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -23.386 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -30.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -389.708502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.708502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.708502 (E_RNA) where: Base-Base interactions energy: -262.435 where: short stacking energy: -125.850 Base-Backbone interact. energy: -0.108 local terms energy: -127.164717 where: bonds (distance) C4'-P energy: -28.556 bonds (distance) P-C4' energy: -27.783 flat angles C4'-P-C4' energy: -23.137 flat angles P-C4'-P energy: -15.660 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: 8, replica: 5 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -331.701985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.701985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.701985 (E_RNA) where: Base-Base interactions energy: -218.106 where: short stacking energy: -115.932 Base-Backbone interact. energy: -0.073 local terms energy: -113.522926 where: bonds (distance) C4'-P energy: -17.405 bonds (distance) P-C4' energy: -25.088 flat angles C4'-P-C4' energy: -21.652 flat angles P-C4'-P energy: -18.914 tors. eta vs tors. theta energy: -30.464 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -263.299703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.299703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.299703 (E_RNA) where: Base-Base interactions energy: -161.633 where: short stacking energy: -97.456 Base-Backbone interact. energy: -0.104 local terms energy: -101.562281 where: bonds (distance) C4'-P energy: -28.321 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -17.558 flat angles P-C4'-P energy: -11.580 tors. eta vs tors. theta energy: -22.158 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: 9 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -189.672732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.672732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.672732 (E_RNA) where: Base-Base interactions energy: -98.955 where: short stacking energy: -61.795 Base-Backbone interact. energy: 0.384 local terms energy: -91.101592 where: bonds (distance) C4'-P energy: -16.363 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -19.854 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -8.633 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: 2 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -533.590498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.590498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.590498 (E_RNA) where: Base-Base interactions energy: -369.093 where: short stacking energy: -164.737 Base-Backbone interact. energy: -0.745 local terms energy: -163.752318 where: bonds (distance) C4'-P energy: -28.258 bonds (distance) P-C4' energy: -27.809 flat angles C4'-P-C4' energy: -33.787 flat angles P-C4'-P energy: -27.566 tors. eta vs tors. theta energy: -46.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -498.354437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.354437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.354437 (E_RNA) where: Base-Base interactions energy: -347.403 where: short stacking energy: -147.937 Base-Backbone interact. energy: -0.131 local terms energy: -150.820101 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -24.873 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -20.048 tors. eta vs tors. theta energy: -41.239 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -498.239165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.239165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.239165 (E_RNA) where: Base-Base interactions energy: -338.047 where: short stacking energy: -159.709 Base-Backbone interact. energy: -1.434 local terms energy: -158.758477 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -34.537 flat angles P-C4'-P energy: -24.690 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -460.122593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.122593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.122593 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -148.679 Base-Backbone interact. energy: -0.242 local terms energy: -159.356216 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -45.607 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: 3 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -475.965594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.965594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.965594 (E_RNA) where: Base-Base interactions energy: -339.165 where: short stacking energy: -160.381 Base-Backbone interact. energy: 0.023 local terms energy: -136.822849 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -46.353 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -413.796344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.796344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.796344 (E_RNA) where: Base-Base interactions energy: -286.691 where: short stacking energy: -133.690 Base-Backbone interact. energy: 0.306 local terms energy: -127.411355 where: bonds (distance) C4'-P energy: -25.583 bonds (distance) P-C4' energy: -26.618 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -30.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -354.415101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.415101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.415101 (E_RNA) where: Base-Base interactions energy: -252.749 where: short stacking energy: -115.560 Base-Backbone interact. energy: 0.293 local terms energy: -101.958465 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -24.013 flat angles C4'-P-C4' energy: -23.239 flat angles P-C4'-P energy: -6.084 tors. eta vs tors. theta energy: -23.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -360.994746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.994746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.994746 (E_RNA) where: Base-Base interactions energy: -241.994 where: short stacking energy: -108.660 Base-Backbone interact. energy: 0.029 local terms energy: -119.029686 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -16.570 tors. eta vs tors. theta energy: -22.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -178.328970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.328970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.328970 (E_RNA) where: Base-Base interactions energy: -85.978 where: short stacking energy: -68.540 Base-Backbone interact. energy: -0.195 local terms energy: -92.155466 where: bonds (distance) C4'-P energy: -15.356 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.952 tors. eta vs tors. theta energy: -9.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -250.106424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.106424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.106424 (E_RNA) where: Base-Base interactions energy: -145.497 where: short stacking energy: -59.699 Base-Backbone interact. energy: 0.224 local terms energy: -104.833757 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -24.301 flat angles C4'-P-C4' energy: -33.339 flat angles P-C4'-P energy: -14.352 tors. eta vs tors. theta energy: -8.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -551.822477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.822477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.822477 (E_RNA) where: Base-Base interactions energy: -383.646 where: short stacking energy: -161.501 Base-Backbone interact. energy: -0.221 local terms energy: -167.955490 where: bonds (distance) C4'-P energy: -30.351 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -35.941 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -45.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -501.597917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.597917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.597917 (E_RNA) where: Base-Base interactions energy: -346.844 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.730 local terms energy: -154.023785 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -23.037 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: 3, replica: 4 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -496.348556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.348556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.348556 (E_RNA) where: Base-Base interactions energy: -340.863 where: short stacking energy: -161.403 Base-Backbone interact. energy: 1.190 local terms energy: -156.676132 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -33.745 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -500.642888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.642888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.642888 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -165.792 Base-Backbone interact. energy: -0.022 local terms energy: -141.166435 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -41.379 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: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -453.622000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.622000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.622000 (E_RNA) where: Base-Base interactions energy: -303.800 where: short stacking energy: -140.049 Base-Backbone interact. energy: -0.316 local terms energy: -149.506187 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -25.327 flat angles C4'-P-C4' energy: -32.015 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -35.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -434.031544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.031544 (E_RNA) where: Base-Base interactions energy: -286.527 where: short stacking energy: -127.032 Base-Backbone interact. energy: -0.027 local terms energy: -147.477467 where: bonds (distance) C4'-P energy: -28.870 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -21.110 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -365.725896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.725896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.725896 (E_RNA) where: Base-Base interactions energy: -229.375 where: short stacking energy: -121.594 Base-Backbone interact. energy: -0.140 local terms energy: -136.211400 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -27.094 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -31.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -369.223011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.223011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.223011 (E_RNA) where: Base-Base interactions energy: -259.809 where: short stacking energy: -118.443 Base-Backbone interact. energy: 1.116 local terms energy: -110.529346 where: bonds (distance) C4'-P energy: -20.770 bonds (distance) P-C4' energy: -30.720 flat angles C4'-P-C4' energy: -23.534 flat angles P-C4'-P energy: -10.503 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: 9, replica: 9 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -189.981217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.981217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.981217 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -44.941 Base-Backbone interact. energy: -0.640 local terms energy: -99.132124 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -27.513 flat angles P-C4'-P energy: -16.110 tors. eta vs tors. theta energy: -0.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -255.969972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.969972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.969972 (E_RNA) where: Base-Base interactions energy: -151.151 where: short stacking energy: -88.899 Base-Backbone interact. energy: -0.338 local terms energy: -104.480856 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -24.388 flat angles C4'-P-C4' energy: -21.989 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -19.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -537.020582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.020582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.020582 (E_RNA) where: Base-Base interactions energy: -376.053 where: short stacking energy: -169.263 Base-Backbone interact. energy: -0.258 local terms energy: -160.709323 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -31.498 flat angles C4'-P-C4' energy: -35.225 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -44.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -506.093585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.093585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.093585 (E_RNA) where: Base-Base interactions energy: -345.251 where: short stacking energy: -148.408 Base-Backbone interact. energy: -0.759 local terms energy: -160.083376 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -32.977 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -43.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -491.191062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.191062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.191062 (E_RNA) where: Base-Base interactions energy: -348.789 where: short stacking energy: -153.178 Base-Backbone interact. energy: 0.097 local terms energy: -142.499171 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -27.146 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -39.418 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: 3 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -493.890349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.890349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.890349 (E_RNA) where: Base-Base interactions energy: -346.940 where: short stacking energy: -126.668 Base-Backbone interact. energy: -0.336 local terms energy: -146.613996 where: bonds (distance) C4'-P energy: -28.435 bonds (distance) P-C4' energy: -26.477 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -34.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -449.968875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.968875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.968875 (E_RNA) where: Base-Base interactions energy: -304.632 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.042 local terms energy: -145.294253 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -41.094 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -414.698332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.698332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.698332 (E_RNA) where: Base-Base interactions energy: -281.383 where: short stacking energy: -121.977 Base-Backbone interact. energy: -0.550 local terms energy: -132.764659 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -22.222 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.447 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: 7, replica: 8 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -357.181520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.181520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.181520 (E_RNA) where: Base-Base interactions energy: -225.502 where: short stacking energy: -111.962 Base-Backbone interact. energy: -0.129 local terms energy: -131.550876 where: bonds (distance) C4'-P energy: -21.997 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -31.601 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -329.732343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.732343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.732343 (E_RNA) where: Base-Base interactions energy: -202.878 where: short stacking energy: -100.989 Base-Backbone interact. energy: -1.404 local terms energy: -125.450851 where: bonds (distance) C4'-P energy: -35.166 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -21.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -251.170278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.170278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.170278 (E_RNA) where: Base-Base interactions energy: -151.875 where: short stacking energy: -80.838 Base-Backbone interact. energy: -0.319 local terms energy: -98.977252 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -25.565 flat angles P-C4'-P energy: -10.270 tors. eta vs tors. theta energy: -12.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -220.460524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.460524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.460524 (E_RNA) where: Base-Base interactions energy: -115.407 where: short stacking energy: -75.781 Base-Backbone interact. energy: 1.285 local terms energy: -106.338231 where: bonds (distance) C4'-P energy: -31.091 bonds (distance) P-C4' energy: -21.011 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.923 tors. eta vs tors. theta energy: -14.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -532.724820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.724820 (E_RNA) where: Base-Base interactions energy: -366.705 where: short stacking energy: -159.656 Base-Backbone interact. energy: -1.565 local terms energy: -164.454525 where: bonds (distance) C4'-P energy: -32.909 bonds (distance) P-C4' energy: -29.530 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -45.904 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -498.057635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.057635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.057635 (E_RNA) where: Base-Base interactions energy: -342.618 where: short stacking energy: -155.929 Base-Backbone interact. energy: -0.884 local terms energy: -154.555454 where: bonds (distance) C4'-P energy: -25.106 bonds (distance) P-C4' energy: -28.062 flat angles C4'-P-C4' energy: -35.293 flat angles P-C4'-P energy: -24.407 tors. eta vs tors. theta energy: -41.688 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: 4 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -479.667668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.667668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.667668 (E_RNA) where: Base-Base interactions energy: -340.656 where: short stacking energy: -149.253 Base-Backbone interact. energy: -0.534 local terms energy: -138.478006 where: bonds (distance) C4'-P energy: -22.117 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -495.663681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.663681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.663681 (E_RNA) where: Base-Base interactions energy: -345.215 where: short stacking energy: -157.324 Base-Backbone interact. energy: -0.250 local terms energy: -150.199095 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -32.010 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -39.929 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -467.962056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.962056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.962056 (E_RNA) where: Base-Base interactions energy: -318.316 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.445 local terms energy: -149.201183 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -33.937 flat angles P-C4'-P energy: -22.710 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: 6, replica: 8 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -410.429418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.429418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.429418 (E_RNA) where: Base-Base interactions energy: -275.957 where: short stacking energy: -130.096 Base-Backbone interact. energy: -1.324 local terms energy: -133.148588 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -32.083 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: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -422.105744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.105744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.105744 (E_RNA) where: Base-Base interactions energy: -294.569 where: short stacking energy: -126.669 Base-Backbone interact. energy: -0.287 local terms energy: -127.250191 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -26.911 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -35.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -320.249887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.249887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.249887 (E_RNA) where: Base-Base interactions energy: -219.918 where: short stacking energy: -100.250 Base-Backbone interact. energy: -0.350 local terms energy: -99.982658 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -18.465 flat angles C4'-P-C4' energy: -22.266 flat angles P-C4'-P energy: -12.287 tors. eta vs tors. theta energy: -24.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -245.701774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.701774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.701774 (E_RNA) where: Base-Base interactions energy: -131.494 where: short stacking energy: -68.127 Base-Backbone interact. energy: -1.128 local terms energy: -113.079419 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -26.616 flat angles C4'-P-C4' energy: -25.079 flat angles P-C4'-P energy: -17.641 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: 10, replica: 9 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -167.390994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -167.390994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -167.390994 (E_RNA) where: Base-Base interactions energy: -85.493 where: short stacking energy: -61.179 Base-Backbone interact. energy: 0.331 local terms energy: -82.228981 where: bonds (distance) C4'-P energy: -18.267 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -20.073 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -3.646 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: 1, replica: 2 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -534.162485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.162485 (E_RNA) where: Base-Base interactions energy: -371.037 where: short stacking energy: -162.702 Base-Backbone interact. energy: -0.213 local terms energy: -162.913225 where: bonds (distance) C4'-P energy: -29.225 bonds (distance) P-C4' energy: -33.691 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.745 tors. eta vs tors. theta energy: -46.418 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: 6 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -502.804097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.804097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.804097 (E_RNA) where: Base-Base interactions energy: -344.291 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.703 local terms energy: -157.809887 where: bonds (distance) C4'-P energy: -29.243 bonds (distance) P-C4' energy: -31.325 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -46.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -485.607482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.607482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.607482 (E_RNA) where: Base-Base interactions energy: -339.396 where: short stacking energy: -155.872 Base-Backbone interact. energy: -0.178 local terms energy: -146.033286 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -31.663 flat angles C4'-P-C4' energy: -28.074 flat angles P-C4'-P energy: -15.196 tors. eta vs tors. theta energy: -42.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -462.276761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.276761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.276761 (E_RNA) where: Base-Base interactions energy: -322.244 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.138 local terms energy: -139.895715 where: bonds (distance) C4'-P energy: -30.224 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -28.913 flat angles P-C4'-P energy: -11.857 tors. eta vs tors. theta energy: -37.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -410.663729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.663729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.663729 (E_RNA) where: Base-Base interactions energy: -274.225 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.128 local terms energy: -136.310836 where: bonds (distance) C4'-P energy: -24.593 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -32.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -430.481466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.481466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.481466 (E_RNA) where: Base-Base interactions energy: -291.981 where: short stacking energy: -142.465 Base-Backbone interact. energy: -0.610 local terms energy: -137.891113 where: bonds (distance) C4'-P energy: -25.562 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -28.315 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -39.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -410.532982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.532982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.532982 (E_RNA) where: Base-Base interactions energy: -277.729 where: short stacking energy: -135.843 Base-Backbone interact. energy: -0.810 local terms energy: -131.993877 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -18.403 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -345.022329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.022329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.022329 (E_RNA) where: Base-Base interactions energy: -212.408 where: short stacking energy: -112.509 Base-Backbone interact. energy: -0.269 local terms energy: -132.345221 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -34.899 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: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -263.141036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.141036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.141036 (E_RNA) where: Base-Base interactions energy: -164.633 where: short stacking energy: -89.579 Base-Backbone interact. energy: 1.465 local terms energy: -99.973274 where: bonds (distance) C4'-P energy: -17.516 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -16.785 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -17.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -145.844284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.844284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.844284 (E_RNA) where: Base-Base interactions energy: -69.083 where: short stacking energy: -61.802 Base-Backbone interact. energy: 0.455 local terms energy: -77.216748 where: bonds (distance) C4'-P energy: -19.409 bonds (distance) P-C4' energy: -27.989 flat angles C4'-P-C4' energy: -13.439 flat angles P-C4'-P energy: -14.660 tors. eta vs tors. theta energy: -1.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -537.134318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.134318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.134318 (E_RNA) where: Base-Base interactions energy: -376.955 where: short stacking energy: -165.253 Base-Backbone interact. energy: -0.110 local terms energy: -160.069318 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -28.028 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -25.476 tors. eta vs tors. theta energy: -44.709 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: 6 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -498.719331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.719331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.719331 (E_RNA) where: Base-Base interactions energy: -339.577 where: short stacking energy: -147.262 Base-Backbone interact. energy: -0.324 local terms energy: -158.817996 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -35.124 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -42.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -493.181696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181696 (E_RNA) where: Base-Base interactions energy: -343.175 where: short stacking energy: -154.212 Base-Backbone interact. energy: -0.269 local terms energy: -149.737256 where: bonds (distance) C4'-P energy: -30.749 bonds (distance) P-C4' energy: -26.538 flat angles C4'-P-C4' energy: -33.001 flat angles P-C4'-P energy: -17.487 tors. eta vs tors. theta energy: -41.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -490.469149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.469149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.469149 (E_RNA) where: Base-Base interactions energy: -341.147 where: short stacking energy: -154.139 Base-Backbone interact. energy: 0.324 local terms energy: -149.646107 where: bonds (distance) C4'-P energy: -28.437 bonds (distance) P-C4' energy: -25.369 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -38.995 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: 8 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -383.052549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.052549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.052549 (E_RNA) where: Base-Base interactions energy: -249.177 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.784 local terms energy: -133.091772 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.635 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -16.233 tors. eta vs tors. theta energy: -33.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -423.524938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.524938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.524938 (E_RNA) where: Base-Base interactions energy: -289.809 where: short stacking energy: -131.283 Base-Backbone interact. energy: -0.223 local terms energy: -133.492956 where: bonds (distance) C4'-P energy: -26.729 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -26.913 flat angles P-C4'-P energy: -12.871 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -426.403598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.403598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.403598 (E_RNA) where: Base-Base interactions energy: -287.619 where: short stacking energy: -125.803 Base-Backbone interact. energy: -0.513 local terms energy: -138.271598 where: bonds (distance) C4'-P energy: -31.636 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -26.166 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -34.206 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: 5 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -343.412180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.412180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.412180 (E_RNA) where: Base-Base interactions energy: -221.052 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.074 local terms energy: -122.285440 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -35.639 flat angles C4'-P-C4' energy: -18.689 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -29.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -250.151474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.151474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.151474 (E_RNA) where: Base-Base interactions energy: -157.959 where: short stacking energy: -79.437 Base-Backbone interact. energy: -0.275 local terms energy: -91.917228 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -21.081 flat angles P-C4'-P energy: -12.597 tors. eta vs tors. theta energy: -12.655 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: 9 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -159.946907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.946907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.946907 (E_RNA) where: Base-Base interactions energy: -61.995 where: short stacking energy: -43.231 Base-Backbone interact. energy: -0.331 local terms energy: -97.620888 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -14.980 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -9.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -531.474265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.474265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.474265 (E_RNA) where: Base-Base interactions energy: -381.177 where: short stacking energy: -168.487 Base-Backbone interact. energy: -0.413 local terms energy: -149.884532 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -29.549 flat angles P-C4'-P energy: -20.609 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: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -497.375682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.375682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.375682 (E_RNA) where: Base-Base interactions energy: -342.943 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.732 local terms energy: -153.700382 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -21.643 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: 420 Temperature: 1.000000 Total energy: -481.590566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.590566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.590566 (E_RNA) where: Base-Base interactions energy: -330.616 where: short stacking energy: -138.176 Base-Backbone interact. energy: -1.041 local terms energy: -149.932872 where: bonds (distance) C4'-P energy: -30.487 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -31.350 flat angles P-C4'-P energy: -20.692 tors. eta vs tors. theta energy: -42.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -483.205561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.205561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205561 (E_RNA) where: Base-Base interactions energy: -335.916 where: short stacking energy: -138.859 Base-Backbone interact. energy: -0.967 local terms energy: -146.322720 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -35.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -423.392933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.392933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.392933 (E_RNA) where: Base-Base interactions energy: -276.828 where: short stacking energy: -129.802 Base-Backbone interact. energy: -0.869 local terms energy: -145.695978 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -30.193 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -36.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -388.555548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.555548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.555548 (E_RNA) where: Base-Base interactions energy: -253.009 where: short stacking energy: -125.027 Base-Backbone interact. energy: -0.998 local terms energy: -134.548450 where: bonds (distance) C4'-P energy: -31.678 bonds (distance) P-C4' energy: -25.245 flat angles C4'-P-C4' energy: -27.451 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -28.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -416.516409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.516409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.516409 (E_RNA) where: Base-Base interactions energy: -272.187 where: short stacking energy: -122.052 Base-Backbone interact. energy: -0.624 local terms energy: -143.704892 where: bonds (distance) C4'-P energy: -23.113 bonds (distance) P-C4' energy: -31.478 flat angles C4'-P-C4' energy: -36.019 flat angles P-C4'-P energy: -16.394 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -314.155013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.155013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.155013 (E_RNA) where: Base-Base interactions energy: -199.226 where: short stacking energy: -100.575 Base-Backbone interact. energy: 0.444 local terms energy: -115.372426 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.126 flat angles C4'-P-C4' energy: -26.113 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -18.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -257.435231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.435231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.435231 (E_RNA) where: Base-Base interactions energy: -158.902 where: short stacking energy: -84.038 Base-Backbone interact. energy: 0.081 local terms energy: -98.614658 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -19.130 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -15.600 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: 9 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -134.613888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -134.613888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -134.613888 (E_RNA) where: Base-Base interactions energy: -48.179 where: short stacking energy: -43.627 Base-Backbone interact. energy: -0.262 local terms energy: -86.173018 where: bonds (distance) C4'-P energy: -25.294 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -24.071 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: 3.610 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: 421 Temperature: 0.900000 Total energy: -531.231162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.231162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.231162 (E_RNA) where: Base-Base interactions energy: -371.933 where: short stacking energy: -162.644 Base-Backbone interact. energy: -2.344 local terms energy: -156.954273 where: bonds (distance) C4'-P energy: -26.944 bonds (distance) P-C4' energy: -31.294 flat angles C4'-P-C4' energy: -32.654 flat angles P-C4'-P energy: -22.425 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: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -496.130673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.130673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.130673 (E_RNA) where: Base-Base interactions energy: -339.411 where: short stacking energy: -145.433 Base-Backbone interact. energy: -0.894 local terms energy: -155.824871 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -31.331 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -480.401164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.401164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401164 (E_RNA) where: Base-Base interactions energy: -322.254 where: short stacking energy: -139.582 Base-Backbone interact. energy: -0.365 local terms energy: -157.782014 where: bonds (distance) C4'-P energy: -34.157 bonds (distance) P-C4' energy: -27.326 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -37.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -503.097097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.097097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097097 (E_RNA) where: Base-Base interactions energy: -346.861 where: short stacking energy: -154.506 Base-Backbone interact. energy: -1.422 local terms energy: -154.814556 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -29.973 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -38.739 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: 1 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -432.878328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.878328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.878328 (E_RNA) where: Base-Base interactions energy: -290.635 where: short stacking energy: -147.394 Base-Backbone interact. energy: -0.360 local terms energy: -141.883503 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -15.152 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -451.816308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.816308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.816308 (E_RNA) where: Base-Base interactions energy: -316.819 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.102 local terms energy: -134.895335 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -28.010 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -18.585 tors. eta vs tors. theta energy: -43.368 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: 8 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -368.087451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.087451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.087451 (E_RNA) where: Base-Base interactions energy: -254.755 where: short stacking energy: -118.606 Base-Backbone interact. energy: -0.615 local terms energy: -112.718034 where: bonds (distance) C4'-P energy: -21.753 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -24.796 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -26.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -268.715122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.715122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.715122 (E_RNA) where: Base-Base interactions energy: -163.359 where: short stacking energy: -77.338 Base-Backbone interact. energy: -0.360 local terms energy: -104.996703 where: bonds (distance) C4'-P energy: -24.604 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -27.310 flat angles P-C4'-P energy: -12.498 tors. eta vs tors. theta energy: -14.334 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: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -324.603949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.603949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.603949 (E_RNA) where: Base-Base interactions energy: -218.965 where: short stacking energy: -102.706 Base-Backbone interact. energy: -0.765 local terms energy: -104.873851 where: bonds (distance) C4'-P energy: -16.552 bonds (distance) P-C4' energy: -25.274 flat angles C4'-P-C4' energy: -22.273 flat angles P-C4'-P energy: -19.762 tors. eta vs tors. theta energy: -21.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -143.882014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.882014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.882014 (E_RNA) where: Base-Base interactions energy: -59.955 where: short stacking energy: -43.665 Base-Backbone interact. energy: 3.736 local terms energy: -87.662504 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -27.347 flat angles C4'-P-C4' energy: -20.473 flat angles P-C4'-P energy: -11.351 tors. eta vs tors. theta energy: 0.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -528.025949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.025949 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -169.872 Base-Backbone interact. energy: -0.146 local terms energy: -171.078793 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -33.516 flat angles C4'-P-C4' energy: -35.368 flat angles P-C4'-P energy: -24.675 tors. eta vs tors. theta energy: -46.899 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: 2 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -519.509027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.509027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.509027 (E_RNA) where: Base-Base interactions energy: -370.963 where: short stacking energy: -165.151 Base-Backbone interact. energy: -0.257 local terms energy: -148.289744 where: bonds (distance) C4'-P energy: -30.596 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -22.620 tors. eta vs tors. theta energy: -41.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -492.871577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.871577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.871577 (E_RNA) where: Base-Base interactions energy: -349.017 where: short stacking energy: -149.841 Base-Backbone interact. energy: -1.183 local terms energy: -142.671776 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -32.495 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -17.888 tors. eta vs tors. theta energy: -38.487 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -493.535337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.535337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.535337 (E_RNA) where: Base-Base interactions energy: -348.559 where: short stacking energy: -153.140 Base-Backbone interact. energy: -0.280 local terms energy: -144.695444 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -29.828 flat angles P-C4'-P energy: -21.077 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: 5, replica: 7 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -447.129850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.129850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.129850 (E_RNA) where: Base-Base interactions energy: -300.715 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.866 local terms energy: -145.549262 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -23.570 flat angles C4'-P-C4' energy: -27.954 flat angles P-C4'-P energy: -25.155 tors. eta vs tors. theta energy: -43.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -434.410477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.410477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.410477 (E_RNA) where: Base-Base interactions energy: -284.927 where: short stacking energy: -125.393 Base-Backbone interact. energy: 0.265 local terms energy: -149.748222 where: bonds (distance) C4'-P energy: -31.046 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -35.321 flat angles P-C4'-P energy: -20.023 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: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -313.298992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.298992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.298992 (E_RNA) where: Base-Base interactions energy: -195.488 where: short stacking energy: -100.768 Base-Backbone interact. energy: 0.890 local terms energy: -118.700476 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -29.044 flat angles C4'-P-C4' energy: -28.444 flat angles P-C4'-P energy: -16.444 tors. eta vs tors. theta energy: -22.584 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: 8, replica: 8 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -356.141647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.141647 (E_RNA) where: Base-Base interactions energy: -230.031 where: short stacking energy: -110.586 Base-Backbone interact. energy: 0.005 local terms energy: -126.115660 where: bonds (distance) C4'-P energy: -27.284 bonds (distance) P-C4' energy: -22.107 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -23.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -342.206191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.206191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.206191 (E_RNA) where: Base-Base interactions energy: -209.560 where: short stacking energy: -101.474 Base-Backbone interact. energy: -0.301 local terms energy: -132.345541 where: bonds (distance) C4'-P energy: -22.265 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -25.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -143.043614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.043614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.043614 (E_RNA) where: Base-Base interactions energy: -57.573 where: short stacking energy: -35.476 Base-Backbone interact. energy: -0.013 local terms energy: -85.457764 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -18.140 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: 2.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -518.801224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.801224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.801224 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -160.903 Base-Backbone interact. energy: -0.101 local terms energy: -159.858084 where: bonds (distance) C4'-P energy: -26.805 bonds (distance) P-C4' energy: -31.867 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -26.324 tors. eta vs tors. theta energy: -43.743 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: 2 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -523.374983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.374983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.374983 (E_RNA) where: Base-Base interactions energy: -367.494 where: short stacking energy: -152.955 Base-Backbone interact. energy: -0.315 local terms energy: -155.565972 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -32.472 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.341 tors. eta vs tors. theta energy: -44.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -489.286585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.286585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.286585 (E_RNA) where: Base-Base interactions energy: -336.384 where: short stacking energy: -151.055 Base-Backbone interact. energy: -2.149 local terms energy: -150.753396 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -18.231 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: 4, replica: 6 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -491.685689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.685689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.685689 (E_RNA) where: Base-Base interactions energy: -346.422 where: short stacking energy: -145.234 Base-Backbone interact. energy: -0.130 local terms energy: -145.133354 where: bonds (distance) C4'-P energy: -29.748 bonds (distance) P-C4' energy: -29.692 flat angles C4'-P-C4' energy: -28.666 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -437.001807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.001807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.001807 (E_RNA) where: Base-Base interactions energy: -293.845 where: short stacking energy: -144.600 Base-Backbone interact. energy: -0.277 local terms energy: -142.880161 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.569 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: 6, replica: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -410.990904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.990904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.990904 (E_RNA) where: Base-Base interactions energy: -272.616 where: short stacking energy: -134.028 Base-Backbone interact. energy: -0.418 local terms energy: -137.957618 where: bonds (distance) C4'-P energy: -27.657 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -33.615 flat angles P-C4'-P energy: -16.577 tors. eta vs tors. theta energy: -34.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -291.573216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.573216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.573216 (E_RNA) where: Base-Base interactions energy: -168.351 where: short stacking energy: -87.888 Base-Backbone interact. energy: -1.319 local terms energy: -121.903137 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -23.845 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -19.802 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -355.188293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.188293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.188293 (E_RNA) where: Base-Base interactions energy: -238.119 where: short stacking energy: -104.693 Base-Backbone interact. energy: 5.265 local terms energy: -122.333966 where: bonds (distance) C4'-P energy: -25.498 bonds (distance) P-C4' energy: -31.968 flat angles C4'-P-C4' energy: -24.024 flat angles P-C4'-P energy: -17.816 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -320.880997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.880997 (E_RNA) where: Base-Base interactions energy: -197.930 where: short stacking energy: -105.395 Base-Backbone interact. energy: -0.814 local terms energy: -122.137322 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -23.890 flat angles C4'-P-C4' energy: -32.577 flat angles P-C4'-P energy: -12.100 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: 9 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -160.088004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.088004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.088004 (E_RNA) where: Base-Base interactions energy: -72.803 where: short stacking energy: -57.884 Base-Backbone interact. energy: 1.353 local terms energy: -88.638223 where: bonds (distance) C4'-P energy: -25.809 bonds (distance) P-C4' energy: -23.992 flat angles C4'-P-C4' energy: -17.496 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -5.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -526.642779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.642779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.642779 (E_RNA) where: Base-Base interactions energy: -377.831 where: short stacking energy: -163.343 Base-Backbone interact. energy: -0.712 local terms energy: -148.099677 where: bonds (distance) C4'-P energy: -23.441 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -31.972 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -42.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -517.888578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.888578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888578 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -158.554 Base-Backbone interact. energy: -0.737 local terms energy: -160.336635 where: bonds (distance) C4'-P energy: -33.130 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.113 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -47.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -501.656273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.656273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.656273 (E_RNA) where: Base-Base interactions energy: -351.806 where: short stacking energy: -133.754 Base-Backbone interact. energy: -0.637 local terms energy: -149.213025 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -477.411835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.411835 (E_RNA) where: Base-Base interactions energy: -336.370 where: short stacking energy: -148.207 Base-Backbone interact. energy: -0.567 local terms energy: -140.474487 where: bonds (distance) C4'-P energy: -24.339 bonds (distance) P-C4' energy: -27.742 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -43.151 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: 7 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -452.212520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.212520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.212520 (E_RNA) where: Base-Base interactions energy: -300.356 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.332 local terms energy: -151.525189 where: bonds (distance) C4'-P energy: -32.606 bonds (distance) P-C4' energy: -20.867 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -41.876 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: 1 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -376.990105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.990105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.990105 (E_RNA) where: Base-Base interactions energy: -237.435 where: short stacking energy: -117.652 Base-Backbone interact. energy: -0.228 local terms energy: -139.327455 where: bonds (distance) C4'-P energy: -22.546 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -31.111 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: 8 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -377.076618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.076618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.076618 (E_RNA) where: Base-Base interactions energy: -249.018 where: short stacking energy: -112.384 Base-Backbone interact. energy: -0.092 local terms energy: -127.966653 where: bonds (distance) C4'-P energy: -22.419 bonds (distance) P-C4' energy: -24.816 flat angles C4'-P-C4' energy: -34.647 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -23.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -282.472210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.472210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.472210 (E_RNA) where: Base-Base interactions energy: -174.517 where: short stacking energy: -78.327 Base-Backbone interact. energy: 0.301 local terms energy: -108.255858 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -32.550 flat angles C4'-P-C4' energy: -25.845 flat angles P-C4'-P energy: -12.458 tors. eta vs tors. theta energy: -11.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -318.912837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.912837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.912837 (E_RNA) where: Base-Base interactions energy: -207.720 where: short stacking energy: -102.612 Base-Backbone interact. energy: -1.126 local terms energy: -110.067019 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -12.672 tors. eta vs tors. theta energy: -18.968 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: 9 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -169.282440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -169.282440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -169.282440 (E_RNA) where: Base-Base interactions energy: -68.628 where: short stacking energy: -66.381 Base-Backbone interact. energy: -0.064 local terms energy: -100.589682 where: bonds (distance) C4'-P energy: -24.903 bonds (distance) P-C4' energy: -32.085 flat angles C4'-P-C4' energy: -25.232 flat angles P-C4'-P energy: -1.593 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: 1, replica: 2 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -526.615243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.615243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.615243 (E_RNA) where: Base-Base interactions energy: -362.256 where: short stacking energy: -159.422 Base-Backbone interact. energy: -0.049 local terms energy: -164.309873 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -30.871 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -28.043 tors. eta vs tors. theta energy: -44.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -505.352976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.352976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.352976 (E_RNA) where: Base-Base interactions energy: -358.141 where: short stacking energy: -149.036 Base-Backbone interact. energy: 0.055 local terms energy: -147.266570 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: -37.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -485.038548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.038548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.038548 (E_RNA) where: Base-Base interactions energy: -324.657 where: short stacking energy: -147.286 Base-Backbone interact. energy: -0.030 local terms energy: -160.351336 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -32.047 flat angles C4'-P-C4' energy: -34.543 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -498.561376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.561376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.561376 (E_RNA) where: Base-Base interactions energy: -347.560 where: short stacking energy: -155.740 Base-Backbone interact. energy: -1.179 local terms energy: -149.822386 where: bonds (distance) C4'-P energy: -28.795 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -41.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -455.420119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.420119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.420119 (E_RNA) where: Base-Base interactions energy: -307.964 where: short stacking energy: -150.459 Base-Backbone interact. energy: -0.167 local terms energy: -147.289476 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -31.507 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -44.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -388.161106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.161106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.161106 (E_RNA) where: Base-Base interactions energy: -250.517 where: short stacking energy: -138.000 Base-Backbone interact. energy: -0.111 local terms energy: -137.533524 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -24.481 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -32.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -395.927867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.927867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.927867 (E_RNA) where: Base-Base interactions energy: -253.818 where: short stacking energy: -130.284 Base-Backbone interact. energy: -0.176 local terms energy: -141.933758 where: bonds (distance) C4'-P energy: -30.339 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.203 tors. eta vs tors. theta energy: -33.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -326.710426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.710426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.710426 (E_RNA) where: Base-Base interactions energy: -208.542 where: short stacking energy: -106.526 Base-Backbone interact. energy: -0.072 local terms energy: -118.096391 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -15.176 tors. eta vs tors. theta energy: -26.584 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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -265.346417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.346417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.346417 (E_RNA) where: Base-Base interactions energy: -167.415 where: short stacking energy: -84.019 Base-Backbone interact. energy: -0.922 local terms energy: -97.009005 where: bonds (distance) C4'-P energy: -21.558 bonds (distance) P-C4' energy: -27.536 flat angles C4'-P-C4' energy: -20.115 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -12.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -151.822845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.822845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.822845 (E_RNA) where: Base-Base interactions energy: -70.140 where: short stacking energy: -61.362 Base-Backbone interact. energy: -0.541 local terms energy: -81.142227 where: bonds (distance) C4'-P energy: -28.243 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -13.143 flat angles P-C4'-P energy: -7.116 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -533.585282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.585282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.585282 (E_RNA) where: Base-Base interactions energy: -378.249 where: short stacking energy: -167.765 Base-Backbone interact. energy: -0.256 local terms energy: -155.080117 where: bonds (distance) C4'-P energy: -29.793 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.528 tors. eta vs tors. theta energy: -42.925 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: 6 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -524.917142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.917142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.917142 (E_RNA) where: Base-Base interactions energy: -370.452 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.816 local terms energy: -153.649314 where: bonds (distance) C4'-P energy: -33.072 bonds (distance) P-C4' energy: -26.879 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -21.312 tors. eta vs tors. theta energy: -42.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -493.702904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.702904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.702904 (E_RNA) where: Base-Base interactions energy: -343.556 where: short stacking energy: -150.545 Base-Backbone interact. energy: 1.182 local terms energy: -151.328194 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -30.136 flat angles C4'-P-C4' energy: -31.671 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: -43.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -484.216149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.216149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.216149 (E_RNA) where: Base-Base interactions energy: -328.065 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.705 local terms energy: -155.445671 where: bonds (distance) C4'-P energy: -22.309 bonds (distance) P-C4' energy: -28.114 flat angles C4'-P-C4' energy: -35.426 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -46.909 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -447.639784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.639784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.639784 (E_RNA) where: Base-Base interactions energy: -300.195 where: short stacking energy: -147.778 Base-Backbone interact. energy: -0.847 local terms energy: -146.597893 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -30.033 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -46.748 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -392.124898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.124898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.124898 (E_RNA) where: Base-Base interactions energy: -254.198 where: short stacking energy: -114.058 Base-Backbone interact. energy: -0.662 local terms energy: -137.265312 where: bonds (distance) C4'-P energy: -29.592 bonds (distance) P-C4' energy: -28.580 flat angles C4'-P-C4' energy: -22.589 flat angles P-C4'-P energy: -24.696 tors. eta vs tors. theta energy: -31.807 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -348.019386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.019386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.019386 (E_RNA) where: Base-Base interactions energy: -216.292 where: short stacking energy: -109.727 Base-Backbone interact. energy: 0.322 local terms energy: -132.049364 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -18.425 tors. eta vs tors. theta energy: -24.445 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -405.936879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.936879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.936879 (E_RNA) where: Base-Base interactions energy: -276.753 where: short stacking energy: -132.902 Base-Backbone interact. energy: -0.145 local terms energy: -129.039011 where: bonds (distance) C4'-P energy: -30.955 bonds (distance) P-C4' energy: -17.287 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -15.212 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: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -248.920309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.920309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.920309 (E_RNA) where: Base-Base interactions energy: -151.205 where: short stacking energy: -66.218 Base-Backbone interact. energy: -0.669 local terms energy: -97.045849 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -25.461 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -11.557 tors. eta vs tors. theta energy: -5.064 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: 9 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -164.722229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.722229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.722229 (E_RNA) where: Base-Base interactions energy: -67.031 where: short stacking energy: -58.644 Base-Backbone interact. energy: 0.361 local terms energy: -98.051569 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -29.435 flat angles C4'-P-C4' energy: -24.590 flat angles P-C4'-P energy: -15.252 tors. eta vs tors. theta energy: -3.855 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: 2 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -525.044220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.044220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.044220 (E_RNA) where: Base-Base interactions energy: -367.366 where: short stacking energy: -156.293 Base-Backbone interact. energy: -1.352 local terms energy: -156.325620 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -31.546 flat angles C4'-P-C4' energy: -30.790 flat angles P-C4'-P energy: -28.761 tors. eta vs tors. theta energy: -39.765 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: 6 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -532.543973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.543973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.543973 (E_RNA) where: Base-Base interactions energy: -378.758 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.404 local terms energy: -153.381988 where: bonds (distance) C4'-P energy: -28.232 bonds (distance) P-C4' energy: -27.429 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -23.832 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -492.434297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.434297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.434297 (E_RNA) where: Base-Base interactions energy: -344.019 where: short stacking energy: -159.154 Base-Backbone interact. energy: -0.918 local terms energy: -147.497527 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -23.608 flat angles C4'-P-C4' energy: -34.640 flat angles P-C4'-P energy: -19.010 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -478.730318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.730318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.730318 (E_RNA) where: Base-Base interactions energy: -316.221 where: short stacking energy: -154.074 Base-Backbone interact. energy: -0.138 local terms energy: -162.370885 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -32.297 flat angles P-C4'-P energy: -25.376 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -462.910788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.910788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.910788 (E_RNA) where: Base-Base interactions energy: -316.097 where: short stacking energy: -143.470 Base-Backbone interact. energy: -0.116 local terms energy: -146.697668 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -30.417 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -38.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -395.932868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.932868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.932868 (E_RNA) where: Base-Base interactions energy: -253.450 where: short stacking energy: -120.756 Base-Backbone interact. energy: -0.582 local terms energy: -141.900718 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -31.253 flat angles C4'-P-C4' energy: -24.488 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -33.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -349.724799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.724799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.724799 (E_RNA) where: Base-Base interactions energy: -219.711 where: short stacking energy: -114.081 Base-Backbone interact. energy: 1.178 local terms energy: -131.192288 where: bonds (distance) C4'-P energy: -28.564 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -21.921 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -30.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -407.887272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.887272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.887272 (E_RNA) where: Base-Base interactions energy: -275.726 where: short stacking energy: -145.174 Base-Backbone interact. energy: -0.023 local terms energy: -132.137824 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.387 flat angles P-C4'-P energy: -14.399 tors. eta vs tors. theta energy: -41.860 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: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -261.875394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.875394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.875394 (E_RNA) where: Base-Base interactions energy: -151.791 where: short stacking energy: -58.056 Base-Backbone interact. energy: -0.826 local terms energy: -109.258444 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -30.530 flat angles C4'-P-C4' energy: -27.736 flat angles P-C4'-P energy: -17.464 tors. eta vs tors. theta energy: -3.564 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -152.715972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.715972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.715972 (E_RNA) where: Base-Base interactions energy: -75.222 where: short stacking energy: -64.083 Base-Backbone interact. energy: 3.241 local terms energy: -80.734888 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -21.769 flat angles C4'-P-C4' energy: -20.160 flat angles P-C4'-P energy: -6.671 tors. eta vs tors. theta energy: -4.160 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: 1, replica: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -540.684348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.684348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.684348 (E_RNA) where: Base-Base interactions energy: -381.438 where: short stacking energy: -166.978 Base-Backbone interact. energy: -0.618 local terms energy: -158.628635 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -30.155 flat angles C4'-P-C4' energy: -33.348 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -43.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -530.865138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.865138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.865138 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -152.924 Base-Backbone interact. energy: -1.219 local terms energy: -156.520816 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.540 flat angles C4'-P-C4' energy: -34.062 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -39.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -488.361339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.361339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.361339 (E_RNA) where: Base-Base interactions energy: -334.603 where: short stacking energy: -173.147 Base-Backbone interact. energy: -0.001 local terms energy: -153.758066 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -34.328 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -16.124 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -492.340251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340251 (E_RNA) where: Base-Base interactions energy: -346.559 where: short stacking energy: -148.058 Base-Backbone interact. energy: -0.716 local terms energy: -145.065856 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -30.226 flat angles P-C4'-P energy: -17.495 tors. eta vs tors. theta energy: -40.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -484.678370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.678370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.678370 (E_RNA) where: Base-Base interactions energy: -333.581 where: short stacking energy: -137.705 Base-Backbone interact. energy: -0.848 local terms energy: -150.249904 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -28.471 flat angles P-C4'-P energy: -27.699 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: 6, replica: 8 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -403.106545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.106545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.106545 (E_RNA) where: Base-Base interactions energy: -269.233 where: short stacking energy: -126.916 Base-Backbone interact. energy: -2.552 local terms energy: -131.321586 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -25.427 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -35.638 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: 7, replica: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -426.289772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.289772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.289772 (E_RNA) where: Base-Base interactions energy: -283.360 where: short stacking energy: -131.174 Base-Backbone interact. energy: -0.098 local terms energy: -142.831716 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -334.426175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.426175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.426175 (E_RNA) where: Base-Base interactions energy: -214.901 where: short stacking energy: -108.816 Base-Backbone interact. energy: -1.489 local terms energy: -118.036184 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -24.289 flat angles C4'-P-C4' energy: -30.090 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -22.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -252.322022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.322022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.322022 (E_RNA) where: Base-Base interactions energy: -159.573 where: short stacking energy: -79.151 Base-Backbone interact. energy: -0.939 local terms energy: -91.809422 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -19.482 flat angles P-C4'-P energy: -7.250 tors. eta vs tors. theta energy: -11.440 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: 10, replica: 9 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -204.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.575204 (E_RNA) where: Base-Base interactions energy: -108.366 where: short stacking energy: -58.961 Base-Backbone interact. energy: 0.733 local terms energy: -96.942268 where: bonds (distance) C4'-P energy: -21.757 bonds (distance) P-C4' energy: -24.749 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -13.917 tors. eta vs tors. theta energy: -2.536 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: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -529.643441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.643441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.643441 (E_RNA) where: Base-Base interactions energy: -370.470 where: short stacking energy: -155.857 Base-Backbone interact. energy: -0.673 local terms energy: -158.501185 where: bonds (distance) C4'-P energy: -32.265 bonds (distance) P-C4' energy: -28.311 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -25.613 tors. eta vs tors. theta energy: -41.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -490.421571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.421571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.421571 (E_RNA) where: Base-Base interactions energy: -323.818 where: short stacking energy: -163.023 Base-Backbone interact. energy: -1.071 local terms energy: -165.533026 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -34.188 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -48.393 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -508.421763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.421763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.421763 (E_RNA) where: Base-Base interactions energy: -356.622 where: short stacking energy: -158.048 Base-Backbone interact. energy: -1.168 local terms energy: -150.631225 where: bonds (distance) C4'-P energy: -26.411 bonds (distance) P-C4' energy: -32.043 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -21.141 tors. eta vs tors. theta energy: -41.823 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -497.281505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.281505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.281505 (E_RNA) where: Base-Base interactions energy: -344.189 where: short stacking energy: -153.141 Base-Backbone interact. energy: -0.947 local terms energy: -152.145793 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -32.526 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -43.095 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: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -476.797296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.797296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.797296 (E_RNA) where: Base-Base interactions energy: -333.839 where: short stacking energy: -146.848 Base-Backbone interact. energy: 0.301 local terms energy: -143.259424 where: bonds (distance) C4'-P energy: -26.853 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -22.917 tors. eta vs tors. theta energy: -38.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -420.824064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.824064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.824064 (E_RNA) where: Base-Base interactions energy: -289.264 where: short stacking energy: -129.542 Base-Backbone interact. energy: 1.181 local terms energy: -132.741337 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -24.653 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -30.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -376.640635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.640635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.640635 (E_RNA) where: Base-Base interactions energy: -245.750 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.126 local terms energy: -130.764925 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -31.459 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -29.275 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: 5 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -343.599194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.599194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.599194 (E_RNA) where: Base-Base interactions energy: -218.580 where: short stacking energy: -111.278 Base-Backbone interact. energy: 0.144 local terms energy: -125.162913 where: bonds (distance) C4'-P energy: -27.238 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -28.105 flat angles P-C4'-P energy: -15.086 tors. eta vs tors. theta energy: -27.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -259.465328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.465328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.465328 (E_RNA) where: Base-Base interactions energy: -161.191 where: short stacking energy: -90.077 Base-Backbone interact. energy: -0.933 local terms energy: -97.341197 where: bonds (distance) C4'-P energy: -20.381 bonds (distance) P-C4' energy: -21.295 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -13.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -153.947040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.947040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.947040 (E_RNA) where: Base-Base interactions energy: -62.605 where: short stacking energy: -51.519 Base-Backbone interact. energy: 1.043 local terms energy: -92.385835 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -29.390 flat angles C4'-P-C4' energy: -21.155 flat angles P-C4'-P energy: -1.431 tors. eta vs tors. theta energy: -9.940 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -529.898049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.898049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.898049 (E_RNA) where: Base-Base interactions energy: -374.145 where: short stacking energy: -162.225 Base-Backbone interact. energy: 0.652 local terms energy: -156.404654 where: bonds (distance) C4'-P energy: -29.943 bonds (distance) P-C4' energy: -32.641 flat angles C4'-P-C4' energy: -34.184 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -41.550 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: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -488.713988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.713988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.713988 (E_RNA) where: Base-Base interactions energy: -323.693 where: short stacking energy: -165.651 Base-Backbone interact. energy: -0.011 local terms energy: -165.009094 where: bonds (distance) C4'-P energy: -26.777 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -44.765 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -493.746166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.746166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.746166 (E_RNA) where: Base-Base interactions energy: -340.350 where: short stacking energy: -157.696 Base-Backbone interact. energy: -1.794 local terms energy: -151.602260 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -31.363 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -37.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -487.654178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.654178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.654178 (E_RNA) where: Base-Base interactions energy: -335.609 where: short stacking energy: -153.995 Base-Backbone interact. energy: -0.356 local terms energy: -151.688862 where: bonds (distance) C4'-P energy: -30.563 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -15.980 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -457.514875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.514875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.514875 (E_RNA) where: Base-Base interactions energy: -309.076 where: short stacking energy: -132.297 Base-Backbone interact. energy: -0.537 local terms energy: -147.902051 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -439.007124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.007124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.007124 (E_RNA) where: Base-Base interactions energy: -292.447 where: short stacking energy: -140.508 Base-Backbone interact. energy: -0.163 local terms energy: -146.397691 where: bonds (distance) C4'-P energy: -25.224 bonds (distance) P-C4' energy: -27.750 flat angles C4'-P-C4' energy: -32.114 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -39.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -344.061090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.061090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.061090 (E_RNA) where: Base-Base interactions energy: -220.655 where: short stacking energy: -114.586 Base-Backbone interact. energy: -0.089 local terms energy: -123.316981 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -33.249 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -2.802 tors. eta vs tors. theta energy: -25.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -377.518207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.518207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.518207 (E_RNA) where: Base-Base interactions energy: -245.920 where: short stacking energy: -119.471 Base-Backbone interact. energy: -0.097 local terms energy: -131.501278 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.118 flat angles P-C4'-P energy: -28.269 tors. eta vs tors. theta energy: -27.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -264.305633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.305633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.305633 (E_RNA) where: Base-Base interactions energy: -154.799 where: short stacking energy: -70.354 Base-Backbone interact. energy: -0.561 local terms energy: -108.945676 where: bonds (distance) C4'-P energy: -27.527 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -27.345 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -7.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -158.168603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -158.168603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -158.168603 (E_RNA) where: Base-Base interactions energy: -64.105 where: short stacking energy: -57.035 Base-Backbone interact. energy: 0.099 local terms energy: -94.162876 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -29.252 flat angles C4'-P-C4' energy: -21.249 flat angles P-C4'-P energy: -14.898 tors. eta vs tors. theta energy: -7.848 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -543.494490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.494490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.494490 (E_RNA) where: Base-Base interactions energy: -384.323 where: short stacking energy: -162.559 Base-Backbone interact. energy: -0.663 local terms energy: -158.508318 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -29.038 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -44.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -512.473410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.473410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.473410 (E_RNA) where: Base-Base interactions energy: -355.269 where: short stacking energy: -160.013 Base-Backbone interact. energy: -1.724 local terms energy: -155.479921 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -31.950 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -25.456 tors. eta vs tors. theta energy: -44.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -479.098092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.098092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098092 (E_RNA) where: Base-Base interactions energy: -327.438 where: short stacking energy: -160.376 Base-Backbone interact. energy: -0.030 local terms energy: -151.630471 where: bonds (distance) C4'-P energy: -27.585 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: -45.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -484.142646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.142646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.142646 (E_RNA) where: Base-Base interactions energy: -330.269 where: short stacking energy: -156.560 Base-Backbone interact. energy: -0.210 local terms energy: -153.663526 where: bonds (distance) C4'-P energy: -17.782 bonds (distance) P-C4' energy: -25.858 flat angles C4'-P-C4' energy: -34.658 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -49.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -469.487139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.487139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.487139 (E_RNA) where: Base-Base interactions energy: -334.275 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.683 local terms energy: -134.529280 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -16.940 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -439.506456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.506456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.506456 (E_RNA) where: Base-Base interactions energy: -305.264 where: short stacking energy: -141.230 Base-Backbone interact. energy: 1.145 local terms energy: -135.387077 where: bonds (distance) C4'-P energy: -16.789 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -32.039 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -37.570 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: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -338.198171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.198171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.198171 (E_RNA) where: Base-Base interactions energy: -210.986 where: short stacking energy: -117.527 Base-Backbone interact. energy: -0.150 local terms energy: -127.062239 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.329 tors. eta vs tors. theta energy: -26.781 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: 8 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -366.688535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.688535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.688535 (E_RNA) where: Base-Base interactions energy: -248.949 where: short stacking energy: -121.309 Base-Backbone interact. energy: -0.022 local terms energy: -117.717466 where: bonds (distance) C4'-P energy: -17.250 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -24.785 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -32.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -251.528373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.528373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.528373 (E_RNA) where: Base-Base interactions energy: -147.466 where: short stacking energy: -81.597 Base-Backbone interact. energy: 0.186 local terms energy: -104.248122 where: bonds (distance) C4'-P energy: -21.934 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -23.496 flat angles P-C4'-P energy: -13.956 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -145.396439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.396439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.396439 (E_RNA) where: Base-Base interactions energy: -52.390 where: short stacking energy: -44.218 Base-Backbone interact. energy: 2.052 local terms energy: -95.058128 where: bonds (distance) C4'-P energy: -19.319 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -16.314 tors. eta vs tors. theta energy: -2.576 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -536.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.941811 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -168.427 Base-Backbone interact. energy: -1.707 local terms energy: -153.661940 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -32.060 flat angles C4'-P-C4' energy: -32.841 flat angles P-C4'-P energy: -19.297 tors. eta vs tors. theta energy: -42.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -514.985679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.985679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.985679 (E_RNA) where: Base-Base interactions energy: -351.545 where: short stacking energy: -153.159 Base-Backbone interact. energy: -0.164 local terms energy: -163.276713 where: bonds (distance) C4'-P energy: -30.150 bonds (distance) P-C4' energy: -33.759 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -24.112 tors. eta vs tors. theta energy: -44.066 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: 7 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -471.487194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.487194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.487194 (E_RNA) where: Base-Base interactions energy: -318.511 where: short stacking energy: -146.671 Base-Backbone interact. energy: -0.121 local terms energy: -152.855109 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -29.788 flat angles P-C4'-P energy: -20.903 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -478.436444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.436444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.436444 (E_RNA) where: Base-Base interactions energy: -330.628 where: short stacking energy: -144.946 Base-Backbone interact. energy: 0.823 local terms energy: -148.631674 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -32.528 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -41.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -475.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.277773 (E_RNA) where: Base-Base interactions energy: -331.700 where: short stacking energy: -150.561 Base-Backbone interact. energy: -0.955 local terms energy: -142.622404 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -27.678 flat angles P-C4'-P energy: -22.429 tors. eta vs tors. theta energy: -44.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -444.917919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.917919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.917919 (E_RNA) where: Base-Base interactions energy: -299.412 where: short stacking energy: -148.324 Base-Backbone interact. energy: -0.682 local terms energy: -144.824127 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -35.333 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -43.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -369.421015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.421015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.421015 (E_RNA) where: Base-Base interactions energy: -241.229 where: short stacking energy: -120.381 Base-Backbone interact. energy: -0.129 local terms energy: -128.062960 where: bonds (distance) C4'-P energy: -24.266 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -28.071 flat angles P-C4'-P energy: -18.126 tors. eta vs tors. theta energy: -27.275 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: 5 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -329.482572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.482572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.482572 (E_RNA) where: Base-Base interactions energy: -206.484 where: short stacking energy: -111.839 Base-Backbone interact. energy: 0.736 local terms energy: -123.734379 where: bonds (distance) C4'-P energy: -20.574 bonds (distance) P-C4' energy: -29.596 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -19.298 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -257.688685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.688685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.688685 (E_RNA) where: Base-Base interactions energy: -158.947 where: short stacking energy: -76.860 Base-Backbone interact. energy: -0.615 local terms energy: -98.126727 where: bonds (distance) C4'-P energy: -21.861 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -24.031 flat angles P-C4'-P energy: -10.812 tors. eta vs tors. theta energy: -9.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -160.086231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.086231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.086231 (E_RNA) where: Base-Base interactions energy: -82.892 where: short stacking energy: -52.354 Base-Backbone interact. energy: 0.236 local terms energy: -77.430852 where: bonds (distance) C4'-P energy: -22.336 bonds (distance) P-C4' energy: -24.506 flat angles C4'-P-C4' energy: -16.287 flat angles P-C4'-P energy: -14.029 tors. eta vs tors. theta energy: -0.273 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -538.056455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.056455 (E_RNA) where: Base-Base interactions energy: -373.150 where: short stacking energy: -162.315 Base-Backbone interact. energy: -0.539 local terms energy: -164.367647 where: bonds (distance) C4'-P energy: -29.737 bonds (distance) P-C4' energy: -29.453 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -28.274 tors. eta vs tors. theta energy: -42.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -501.132474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.132474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.132474 (E_RNA) where: Base-Base interactions energy: -353.224 where: short stacking energy: -143.950 Base-Backbone interact. energy: -1.070 local terms energy: -146.837850 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.276 tors. eta vs tors. theta energy: -38.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -466.163701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.163701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.163701 (E_RNA) where: Base-Base interactions energy: -303.753 where: short stacking energy: -158.435 Base-Backbone interact. energy: -0.040 local terms energy: -162.370601 where: bonds (distance) C4'-P energy: -28.841 bonds (distance) P-C4' energy: -27.467 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -27.571 tors. eta vs tors. theta energy: -45.839 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: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -478.306334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.306334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.306334 (E_RNA) where: Base-Base interactions energy: -335.090 where: short stacking energy: -143.586 Base-Backbone interact. energy: 0.721 local terms energy: -143.938131 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -19.355 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -456.761005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.761005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.761005 (E_RNA) where: Base-Base interactions energy: -324.469 where: short stacking energy: -149.360 Base-Backbone interact. energy: -0.497 local terms energy: -131.794325 where: bonds (distance) C4'-P energy: -14.943 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -24.386 flat angles P-C4'-P energy: -17.284 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -396.535279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.535279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.535279 (E_RNA) where: Base-Base interactions energy: -267.604 where: short stacking energy: -132.420 Base-Backbone interact. energy: 0.302 local terms energy: -129.232673 where: bonds (distance) C4'-P energy: -23.194 bonds (distance) P-C4' energy: -25.070 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -16.172 tors. eta vs tors. theta energy: -32.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -416.836953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.836953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.836953 (E_RNA) where: Base-Base interactions energy: -273.326 where: short stacking energy: -127.727 Base-Backbone interact. energy: 0.263 local terms energy: -143.773801 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -24.978 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -35.409 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: 5 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -336.821556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.821556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.821556 (E_RNA) where: Base-Base interactions energy: -210.333 where: short stacking energy: -92.696 Base-Backbone interact. energy: -0.560 local terms energy: -125.928828 where: bonds (distance) C4'-P energy: -23.145 bonds (distance) P-C4' energy: -33.973 flat angles C4'-P-C4' energy: -28.157 flat angles P-C4'-P energy: -21.401 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: 9, replica: 10 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -253.269813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.269813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.269813 (E_RNA) where: Base-Base interactions energy: -141.442 where: short stacking energy: -64.636 Base-Backbone interact. energy: -0.741 local terms energy: -111.086561 where: bonds (distance) C4'-P energy: -33.283 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -16.302 tors. eta vs tors. theta energy: -11.475 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: 9 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -202.295632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.295632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.295632 (E_RNA) where: Base-Base interactions energy: -103.863 where: short stacking energy: -63.407 Base-Backbone interact. energy: -0.169 local terms energy: -98.263842 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -23.840 flat angles P-C4'-P energy: -13.021 tors. eta vs tors. theta energy: -3.318 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: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -527.877565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.877565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.877565 (E_RNA) where: Base-Base interactions energy: -364.204 where: short stacking energy: -143.984 Base-Backbone interact. energy: -1.140 local terms energy: -162.532831 where: bonds (distance) C4'-P energy: -31.479 bonds (distance) P-C4' energy: -32.921 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -22.254 tors. eta vs tors. theta energy: -40.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -501.070049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.070049 (E_RNA) where: Base-Base interactions energy: -346.488 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.505 local terms energy: -154.077075 where: bonds (distance) C4'-P energy: -26.344 bonds (distance) P-C4' energy: -30.423 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -26.481 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -489.502268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.502268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.502268 (E_RNA) where: Base-Base interactions energy: -342.726 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.194 local terms energy: -146.581852 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -25.993 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -466.559589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.559589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.559589 (E_RNA) where: Base-Base interactions energy: -309.883 where: short stacking energy: -156.938 Base-Backbone interact. energy: 0.418 local terms energy: -157.094952 where: bonds (distance) C4'-P energy: -26.547 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -24.440 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: 5, replica: 4 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -482.997831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.997831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.997831 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -149.682 Base-Backbone interact. energy: 0.712 local terms energy: -145.445588 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.541 flat angles P-C4'-P energy: -21.180 tors. eta vs tors. theta energy: -38.998 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: 6, replica: 8 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -384.087110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.087110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.087110 (E_RNA) where: Base-Base interactions energy: -258.512 where: short stacking energy: -128.054 Base-Backbone interact. energy: -0.594 local terms energy: -124.980963 where: bonds (distance) C4'-P energy: -28.725 bonds (distance) P-C4' energy: -18.055 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -26.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -436.934280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.934280 (E_RNA) where: Base-Base interactions energy: -295.172 where: short stacking energy: -142.426 Base-Backbone interact. energy: -0.449 local terms energy: -141.313618 where: bonds (distance) C4'-P energy: -25.852 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.647 tors. eta vs tors. theta energy: -43.456 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: 5 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -315.772219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.772219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.772219 (E_RNA) where: Base-Base interactions energy: -188.307 where: short stacking energy: -77.625 Base-Backbone interact. energy: -0.628 local terms energy: -126.836935 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -32.237 flat angles C4'-P-C4' energy: -27.596 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -23.340 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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -275.095167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.095167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.095167 (E_RNA) where: Base-Base interactions energy: -176.420 where: short stacking energy: -108.573 Base-Backbone interact. energy: -0.623 local terms energy: -98.052284 where: bonds (distance) C4'-P energy: -4.092 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -17.203 tors. eta vs tors. theta energy: -24.462 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -211.360403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.360403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.360403 (E_RNA) where: Base-Base interactions energy: -118.839 where: short stacking energy: -64.054 Base-Backbone interact. energy: 0.060 local terms energy: -92.582164 where: bonds (distance) C4'-P energy: -23.704 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -18.166 flat angles P-C4'-P energy: -11.432 tors. eta vs tors. theta energy: -8.169 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -534.776510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.776510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.776510 (E_RNA) where: Base-Base interactions energy: -375.231 where: short stacking energy: -157.975 Base-Backbone interact. energy: -0.719 local terms energy: -158.826558 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -33.509 flat angles C4'-P-C4' energy: -30.915 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -44.709 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: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -510.543731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.543731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.543731 (E_RNA) where: Base-Base interactions energy: -364.008 where: short stacking energy: -153.373 Base-Backbone interact. energy: -0.509 local terms energy: -146.027475 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.936 tors. eta vs tors. theta energy: -40.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -497.031572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.031572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.031572 (E_RNA) where: Base-Base interactions energy: -347.793 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.514 local terms energy: -148.724717 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -24.038 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -466.851868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.851868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.851868 (E_RNA) where: Base-Base interactions energy: -322.266 where: short stacking energy: -153.415 Base-Backbone interact. energy: -0.962 local terms energy: -143.623515 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -43.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -454.190570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.190570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.190570 (E_RNA) where: Base-Base interactions energy: -317.193 where: short stacking energy: -138.713 Base-Backbone interact. energy: 0.973 local terms energy: -137.971031 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -34.382 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -437.808516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.808516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.808516 (E_RNA) where: Base-Base interactions energy: -300.850 where: short stacking energy: -149.361 Base-Backbone interact. energy: -0.178 local terms energy: -136.780024 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.546 flat angles C4'-P-C4' energy: -29.039 flat angles P-C4'-P energy: -12.590 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: 7, replica: 8 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -377.337704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.337704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.337704 (E_RNA) where: Base-Base interactions energy: -256.395 where: short stacking energy: -122.392 Base-Backbone interact. energy: -0.948 local terms energy: -119.994403 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -28.048 flat angles P-C4'-P energy: -12.492 tors. eta vs tors. theta energy: -30.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -332.341678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.341678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.341678 (E_RNA) where: Base-Base interactions energy: -222.475 where: short stacking energy: -103.239 Base-Backbone interact. energy: -0.836 local terms energy: -109.030640 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -19.597 flat angles C4'-P-C4' energy: -26.668 flat angles P-C4'-P energy: -16.807 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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -252.087050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.087050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.087050 (E_RNA) where: Base-Base interactions energy: -150.696 where: short stacking energy: -69.123 Base-Backbone interact. energy: -1.210 local terms energy: -100.180947 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -26.081 flat angles P-C4'-P energy: -17.503 tors. eta vs tors. theta energy: -4.210 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -198.599262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.599262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.599262 (E_RNA) where: Base-Base interactions energy: -108.660 where: short stacking energy: -50.315 Base-Backbone interact. energy: -0.868 local terms energy: -89.071793 where: bonds (distance) C4'-P energy: -22.084 bonds (distance) P-C4' energy: -24.882 flat angles C4'-P-C4' energy: -19.104 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -0.315 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: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -505.771937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.771937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.771937 (E_RNA) where: Base-Base interactions energy: -346.913 where: short stacking energy: -142.779 Base-Backbone interact. energy: -0.587 local terms energy: -158.271390 where: bonds (distance) C4'-P energy: -32.496 bonds (distance) P-C4' energy: -33.692 flat angles C4'-P-C4' energy: -32.184 flat angles P-C4'-P energy: -23.515 tors. eta vs tors. theta energy: -36.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -534.979568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.979568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979568 (E_RNA) where: Base-Base interactions energy: -371.727 where: short stacking energy: -155.687 Base-Backbone interact. energy: -0.848 local terms energy: -162.404701 where: bonds (distance) C4'-P energy: -30.887 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -34.233 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -43.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -488.224432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.224432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.224432 (E_RNA) where: Base-Base interactions energy: -334.429 where: short stacking energy: -147.430 Base-Backbone interact. energy: -0.386 local terms energy: -153.410311 where: bonds (distance) C4'-P energy: -25.092 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -21.869 tors. eta vs tors. theta energy: -42.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -473.199002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.199002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.199002 (E_RNA) where: Base-Base interactions energy: -307.161 where: short stacking energy: -144.940 Base-Backbone interact. energy: 0.024 local terms energy: -166.061952 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -30.484 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -46.606 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: 5, replica: 1 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -441.134334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.134334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.134334 (E_RNA) where: Base-Base interactions energy: -302.288 where: short stacking energy: -147.356 Base-Backbone interact. energy: -0.197 local terms energy: -138.649564 where: bonds (distance) C4'-P energy: -25.769 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -417.455020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.455020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.455020 (E_RNA) where: Base-Base interactions energy: -289.897 where: short stacking energy: -137.068 Base-Backbone interact. energy: -0.117 local terms energy: -127.441033 where: bonds (distance) C4'-P energy: -22.837 bonds (distance) P-C4' energy: -20.388 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.320 tors. eta vs tors. theta energy: -42.667 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -346.730932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.730932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.730932 (E_RNA) where: Base-Base interactions energy: -226.274 where: short stacking energy: -113.867 Base-Backbone interact. energy: 1.482 local terms energy: -121.939532 where: bonds (distance) C4'-P energy: -22.471 bonds (distance) P-C4' energy: -20.866 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -16.355 tors. eta vs tors. theta energy: -32.542 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -354.066928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.066928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.066928 (E_RNA) where: Base-Base interactions energy: -231.453 where: short stacking energy: -118.639 Base-Backbone interact. energy: -0.310 local terms energy: -122.304293 where: bonds (distance) C4'-P energy: -21.664 bonds (distance) P-C4' energy: -24.055 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -17.391 tors. eta vs tors. theta energy: -30.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -262.284159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.284159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.284159 (E_RNA) where: Base-Base interactions energy: -163.825 where: short stacking energy: -71.541 Base-Backbone interact. energy: -0.157 local terms energy: -98.302787 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -23.498 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -14.027 tors. eta vs tors. theta energy: -13.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -161.266134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.266134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.266134 (E_RNA) where: Base-Base interactions energy: -85.581 where: short stacking energy: -56.542 Base-Backbone interact. energy: -0.650 local terms energy: -75.034978 where: bonds (distance) C4'-P energy: -12.715 bonds (distance) P-C4' energy: -27.342 flat angles C4'-P-C4' energy: -24.385 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: 0.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -496.237318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.237318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.237318 (E_RNA) where: Base-Base interactions energy: -341.607 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.690 local terms energy: -153.939756 where: bonds (distance) C4'-P energy: -23.794 bonds (distance) P-C4' energy: -33.396 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -26.359 tors. eta vs tors. theta energy: -37.555 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -532.807198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.807198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.807198 (E_RNA) where: Base-Base interactions energy: -375.388 where: short stacking energy: -161.398 Base-Backbone interact. energy: -2.138 local terms energy: -155.281702 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -24.659 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -26.807 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: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -497.468056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.468056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.468056 (E_RNA) where: Base-Base interactions energy: -339.685 where: short stacking energy: -141.682 Base-Backbone interact. energy: -0.416 local terms energy: -157.366573 where: bonds (distance) C4'-P energy: -29.912 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -34.906 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -36.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -460.060271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.060271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.060271 (E_RNA) where: Base-Base interactions energy: -310.184 where: short stacking energy: -137.903 Base-Backbone interact. energy: -0.405 local terms energy: -149.470815 where: bonds (distance) C4'-P energy: -28.355 bonds (distance) P-C4' energy: -30.156 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -37.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -471.509125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.509125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.509125 (E_RNA) where: Base-Base interactions energy: -328.976 where: short stacking energy: -148.591 Base-Backbone interact. energy: -0.686 local terms energy: -141.846756 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -20.469 tors. eta vs tors. theta energy: -43.075 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -377.629502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.629502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.629502 (E_RNA) where: Base-Base interactions energy: -247.763 where: short stacking energy: -132.290 Base-Backbone interact. energy: -0.279 local terms energy: -129.587626 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -22.130 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -403.309004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.309004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.309004 (E_RNA) where: Base-Base interactions energy: -272.944 where: short stacking energy: -122.329 Base-Backbone interact. energy: -0.248 local terms energy: -130.116724 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -28.253 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -32.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -368.836666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.836666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.836666 (E_RNA) where: Base-Base interactions energy: -244.901 where: short stacking energy: -118.910 Base-Backbone interact. energy: -0.934 local terms energy: -123.001556 where: bonds (distance) C4'-P energy: -27.937 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -15.549 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: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -286.873345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.873345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.873345 (E_RNA) where: Base-Base interactions energy: -172.201 where: short stacking energy: -75.954 Base-Backbone interact. energy: -0.995 local terms energy: -113.677461 where: bonds (distance) C4'-P energy: -19.028 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -28.302 flat angles P-C4'-P energy: -17.945 tors. eta vs tors. theta energy: -18.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -161.235401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -161.235401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -161.235401 (E_RNA) where: Base-Base interactions energy: -74.731 where: short stacking energy: -41.971 Base-Backbone interact. energy: 2.202 local terms energy: -88.706215 where: bonds (distance) C4'-P energy: -28.615 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -22.599 flat angles P-C4'-P energy: -13.390 tors. eta vs tors. theta energy: 5.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -535.214782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.214782 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -149.068 Base-Backbone interact. energy: -1.005 local terms energy: -150.295810 where: bonds (distance) C4'-P energy: -30.418 bonds (distance) P-C4' energy: -34.105 flat angles C4'-P-C4' energy: -29.669 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -42.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -484.278664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.278664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.278664 (E_RNA) where: Base-Base interactions energy: -332.582 where: short stacking energy: -129.099 Base-Backbone interact. energy: -0.523 local terms energy: -151.173486 where: bonds (distance) C4'-P energy: -31.800 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -36.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -501.159751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.159751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.159751 (E_RNA) where: Base-Base interactions energy: -340.422 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.153 local terms energy: -160.585215 where: bonds (distance) C4'-P energy: -31.092 bonds (distance) P-C4' energy: -33.346 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -17.509 tors. eta vs tors. theta energy: -45.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -459.960876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.960876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.960876 (E_RNA) where: Base-Base interactions energy: -308.628 where: short stacking energy: -136.970 Base-Backbone interact. energy: -0.854 local terms energy: -150.478374 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -32.279 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -39.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -458.867454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.867454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.867454 (E_RNA) where: Base-Base interactions energy: -311.167 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.267 local terms energy: -147.432833 where: bonds (distance) C4'-P energy: -28.894 bonds (distance) P-C4' energy: -24.670 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -41.266 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: 5 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -361.833631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.833631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.833631 (E_RNA) where: Base-Base interactions energy: -236.342 where: short stacking energy: -126.154 Base-Backbone interact. energy: 0.560 local terms energy: -126.051869 where: bonds (distance) C4'-P energy: -28.092 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -28.835 flat angles P-C4'-P energy: -10.886 tors. eta vs tors. theta energy: -32.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -376.899568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.899568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.899568 (E_RNA) where: Base-Base interactions energy: -249.297 where: short stacking energy: -116.255 Base-Backbone interact. energy: -0.116 local terms energy: -127.486574 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -23.809 flat angles P-C4'-P energy: -19.881 tors. eta vs tors. theta energy: -29.873 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: 4 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -393.711715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.711715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.711715 (E_RNA) where: Base-Base interactions energy: -267.053 where: short stacking energy: -123.257 Base-Backbone interact. energy: -0.920 local terms energy: -125.738968 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -21.558 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -21.495 tors. eta vs tors. theta energy: -32.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -305.674726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.674726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.674726 (E_RNA) where: Base-Base interactions energy: -182.775 where: short stacking energy: -92.975 Base-Backbone interact. energy: -0.704 local terms energy: -122.195632 where: bonds (distance) C4'-P energy: -23.980 bonds (distance) P-C4' energy: -28.030 flat angles C4'-P-C4' energy: -23.094 flat angles P-C4'-P energy: -24.955 tors. eta vs tors. theta energy: -22.136 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -164.143971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.143971 (E_RNA) where: Base-Base interactions energy: -69.904 where: short stacking energy: -58.494 Base-Backbone interact. energy: -0.690 local terms energy: -93.550474 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -21.131 flat angles C4'-P-C4' energy: -25.681 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -2.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -536.577872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.577872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.577872 (E_RNA) where: Base-Base interactions energy: -369.635 where: short stacking energy: -151.869 Base-Backbone interact. energy: -0.730 local terms energy: -166.212808 where: bonds (distance) C4'-P energy: -34.599 bonds (distance) P-C4' energy: -30.708 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.953 tors. eta vs tors. theta energy: -41.853 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: 2 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -523.290863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.290863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.290863 (E_RNA) where: Base-Base interactions energy: -362.240 where: short stacking energy: -160.777 Base-Backbone interact. energy: -0.317 local terms energy: -160.733413 where: bonds (distance) C4'-P energy: -27.301 bonds (distance) P-C4' energy: -29.227 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -45.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -481.496024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.496024 (E_RNA) where: Base-Base interactions energy: -337.251 where: short stacking energy: -133.491 Base-Backbone interact. energy: -2.132 local terms energy: -142.112681 where: bonds (distance) C4'-P energy: -23.062 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -34.841 flat angles P-C4'-P energy: -19.312 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: 4, replica: 7 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -468.056224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.056224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.056224 (E_RNA) where: Base-Base interactions energy: -320.520 where: short stacking energy: -143.511 Base-Backbone interact. energy: 0.090 local terms energy: -147.626181 where: bonds (distance) C4'-P energy: -27.594 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -32.305 flat angles P-C4'-P energy: -17.945 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: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -459.426357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.426357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.426357 (E_RNA) where: Base-Base interactions energy: -307.862 where: short stacking energy: -141.050 Base-Backbone interact. energy: -0.022 local terms energy: -151.542098 where: bonds (distance) C4'-P energy: -23.472 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -44.939 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: 5 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -358.711922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.711922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.711922 (E_RNA) where: Base-Base interactions energy: -230.333 where: short stacking energy: -116.803 Base-Backbone interact. energy: -0.384 local terms energy: -127.994279 where: bonds (distance) C4'-P energy: -27.865 bonds (distance) P-C4' energy: -31.480 flat angles C4'-P-C4' energy: -26.150 flat angles P-C4'-P energy: -13.994 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: 7, replica: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -378.487408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.487408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.487408 (E_RNA) where: Base-Base interactions energy: -250.633 where: short stacking energy: -124.450 Base-Backbone interact. energy: -0.151 local terms energy: -127.703618 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -17.566 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: 8, replica: 4 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -394.148151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.148151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.148151 (E_RNA) where: Base-Base interactions energy: -269.661 where: short stacking energy: -123.028 Base-Backbone interact. energy: -1.502 local terms energy: -122.984480 where: bonds (distance) C4'-P energy: -23.620 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -16.566 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: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -255.830067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.830067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.830067 (E_RNA) where: Base-Base interactions energy: -150.470 where: short stacking energy: -79.108 Base-Backbone interact. energy: -1.247 local terms energy: -104.113301 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -12.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -142.451112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.451112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.451112 (E_RNA) where: Base-Base interactions energy: -62.396 where: short stacking energy: -47.774 Base-Backbone interact. energy: -0.214 local terms energy: -79.841484 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -28.939 flat angles C4'-P-C4' energy: -20.462 flat angles P-C4'-P energy: -11.141 tors. eta vs tors. theta energy: 4.958 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -536.239442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.239442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.239442 (E_RNA) where: Base-Base interactions energy: -379.553 where: short stacking energy: -155.487 Base-Backbone interact. energy: -1.525 local terms energy: -155.161864 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -29.800 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -40.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -525.719615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.719615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.719615 (E_RNA) where: Base-Base interactions energy: -361.885 where: short stacking energy: -160.700 Base-Backbone interact. energy: -0.418 local terms energy: -163.416244 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -33.846 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -21.559 tors. eta vs tors. theta energy: -42.892 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: 7 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -494.549415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.549415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.549415 (E_RNA) where: Base-Base interactions energy: -339.190 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.767 local terms energy: -154.592521 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -32.330 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -44.366 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: 3 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -481.273904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.273904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.273904 (E_RNA) where: Base-Base interactions energy: -325.250 where: short stacking energy: -136.796 Base-Backbone interact. energy: -0.084 local terms energy: -155.939934 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -37.250 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -461.317007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.317007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.317007 (E_RNA) where: Base-Base interactions energy: -292.554 where: short stacking energy: -149.587 Base-Backbone interact. energy: 0.683 local terms energy: -169.445963 where: bonds (distance) C4'-P energy: -31.790 bonds (distance) P-C4' energy: -33.141 flat angles C4'-P-C4' energy: -34.685 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -46.297 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: 5 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -353.041417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.041417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.041417 (E_RNA) where: Base-Base interactions energy: -227.139 where: short stacking energy: -108.735 Base-Backbone interact. energy: -0.917 local terms energy: -124.985448 where: bonds (distance) C4'-P energy: -25.735 bonds (distance) P-C4' energy: -25.427 flat angles C4'-P-C4' energy: -35.170 flat angles P-C4'-P energy: -13.581 tors. eta vs tors. theta energy: -25.073 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -409.259504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.259504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.259504 (E_RNA) where: Base-Base interactions energy: -261.966 where: short stacking energy: -130.631 Base-Backbone interact. energy: -0.800 local terms energy: -146.494329 where: bonds (distance) C4'-P energy: -27.383 bonds (distance) P-C4' energy: -30.587 flat angles C4'-P-C4' energy: -32.929 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -35.252 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -347.503167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.503167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.503167 (E_RNA) where: Base-Base interactions energy: -226.062 where: short stacking energy: -99.378 Base-Backbone interact. energy: -0.051 local terms energy: -121.390219 where: bonds (distance) C4'-P energy: -26.860 bonds (distance) P-C4' energy: -30.724 flat angles C4'-P-C4' energy: -22.891 flat angles P-C4'-P energy: -19.149 tors. eta vs tors. theta energy: -21.767 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: 440 Temperature: 1.300000 Total energy: -231.977625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.977625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.977625 (E_RNA) where: Base-Base interactions energy: -124.899 where: short stacking energy: -68.516 Base-Backbone interact. energy: 0.049 local terms energy: -107.127594 where: bonds (distance) C4'-P energy: -26.075 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -27.337 flat angles P-C4'-P energy: -14.250 tors. eta vs tors. theta energy: -10.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -152.037242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.037242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.037242 (E_RNA) where: Base-Base interactions energy: -62.690 where: short stacking energy: -51.333 Base-Backbone interact. energy: 2.446 local terms energy: -91.793860 where: bonds (distance) C4'-P energy: -25.859 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -28.054 flat angles P-C4'-P energy: -20.062 tors. eta vs tors. theta energy: 7.858 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -536.894992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.894992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.894992 (E_RNA) where: Base-Base interactions energy: -383.615 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.699 local terms energy: -152.580555 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -33.153 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -41.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -533.651574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.651574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.651574 (E_RNA) where: Base-Base interactions energy: -372.722 where: short stacking energy: -160.739 Base-Backbone interact. energy: -0.458 local terms energy: -160.470739 where: bonds (distance) C4'-P energy: -28.686 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -26.860 tors. eta vs tors. theta energy: -45.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -500.545767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.545767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.545767 (E_RNA) where: Base-Base interactions energy: -336.390 where: short stacking energy: -158.657 Base-Backbone interact. energy: -0.864 local terms energy: -163.291772 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -46.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -473.340363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.340363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.340363 (E_RNA) where: Base-Base interactions energy: -317.616 where: short stacking energy: -162.273 Base-Backbone interact. energy: -0.016 local terms energy: -155.708290 where: bonds (distance) C4'-P energy: -33.754 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -17.165 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: 5, replica: 3 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -476.191230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.191230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.191230 (E_RNA) where: Base-Base interactions energy: -348.533 where: short stacking energy: -147.322 Base-Backbone interact. energy: -0.107 local terms energy: -127.551578 where: bonds (distance) C4'-P energy: -20.042 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -35.601 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: 4 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -396.185603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.185603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.185603 (E_RNA) where: Base-Base interactions energy: -278.865 where: short stacking energy: -118.368 Base-Backbone interact. energy: -0.379 local terms energy: -116.941514 where: bonds (distance) C4'-P energy: -28.665 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -12.224 tors. eta vs tors. theta energy: -23.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -336.881760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.881760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.881760 (E_RNA) where: Base-Base interactions energy: -222.147 where: short stacking energy: -101.525 Base-Backbone interact. energy: -0.426 local terms energy: -114.309496 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -28.360 flat angles C4'-P-C4' energy: -29.726 flat angles P-C4'-P energy: -14.785 tors. eta vs tors. theta energy: -24.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -345.602561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.602561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.602561 (E_RNA) where: Base-Base interactions energy: -231.558 where: short stacking energy: -105.564 Base-Backbone interact. energy: -0.936 local terms energy: -113.107861 where: bonds (distance) C4'-P energy: -19.383 bonds (distance) P-C4' energy: -32.440 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -11.802 tors. eta vs tors. theta energy: -16.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -236.028160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.028160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.028160 (E_RNA) where: Base-Base interactions energy: -139.316 where: short stacking energy: -69.826 Base-Backbone interact. energy: -0.394 local terms energy: -96.318542 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -18.982 tors. eta vs tors. theta energy: -4.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -143.677390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.677390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.677390 (E_RNA) where: Base-Base interactions energy: -60.099 where: short stacking energy: -51.434 Base-Backbone interact. energy: 0.759 local terms energy: -84.336544 where: bonds (distance) C4'-P energy: -24.257 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.322 tors. eta vs tors. theta energy: 6.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -530.918116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.918116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.918116 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -163.375 Base-Backbone interact. energy: -0.428 local terms energy: -158.211364 where: bonds (distance) C4'-P energy: -28.788 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -26.444 tors. eta vs tors. theta energy: -43.612 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -530.833146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.833146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833146 (E_RNA) where: Base-Base interactions energy: -364.251 where: short stacking energy: -155.757 Base-Backbone interact. energy: -1.070 local terms energy: -165.511607 where: bonds (distance) C4'-P energy: -30.686 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -35.456 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -487.925488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.925488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.925488 (E_RNA) where: Base-Base interactions energy: -324.215 where: short stacking energy: -164.780 Base-Backbone interact. energy: -0.003 local terms energy: -163.707271 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -35.510 flat angles P-C4'-P energy: -19.445 tors. eta vs tors. theta energy: -51.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -484.222776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.222776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.222776 (E_RNA) where: Base-Base interactions energy: -337.656 where: short stacking energy: -136.263 Base-Backbone interact. energy: -2.163 local terms energy: -144.404073 where: bonds (distance) C4'-P energy: -21.554 bonds (distance) P-C4' energy: -25.834 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -395.165700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.165700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.165700 (E_RNA) where: Base-Base interactions energy: -267.199 where: short stacking energy: -109.786 Base-Backbone interact. energy: 0.300 local terms energy: -128.266263 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -28.703 flat angles C4'-P-C4' energy: -21.703 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -22.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -456.023488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.023488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.023488 (E_RNA) where: Base-Base interactions energy: -333.416 where: short stacking energy: -132.746 Base-Backbone interact. energy: -0.211 local terms energy: -122.396313 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -17.440 flat angles C4'-P-C4' energy: -29.328 flat angles P-C4'-P energy: -18.169 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: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -366.352253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.352253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.352253 (E_RNA) where: Base-Base interactions energy: -226.877 where: short stacking energy: -109.485 Base-Backbone interact. energy: -0.818 local terms energy: -138.657985 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -29.984 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: 8, replica: 5 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -331.166330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.166330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.166330 (E_RNA) where: Base-Base interactions energy: -210.223 where: short stacking energy: -106.061 Base-Backbone interact. energy: -0.145 local terms energy: -120.798662 where: bonds (distance) C4'-P energy: -16.131 bonds (distance) P-C4' energy: -32.954 flat angles C4'-P-C4' energy: -25.729 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -26.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -268.363445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.363445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.363445 (E_RNA) where: Base-Base interactions energy: -164.323 where: short stacking energy: -76.058 Base-Backbone interact. energy: -0.931 local terms energy: -103.109876 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -9.455 tors. eta vs tors. theta energy: -5.704 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -196.104683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.104683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.104683 (E_RNA) where: Base-Base interactions energy: -110.079 where: short stacking energy: -56.268 Base-Backbone interact. energy: -0.878 local terms energy: -85.148073 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -16.719 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: 1.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -540.851762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.851762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.851762 (E_RNA) where: Base-Base interactions energy: -379.730 where: short stacking energy: -157.373 Base-Backbone interact. energy: -0.356 local terms energy: -160.766215 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -24.362 tors. eta vs tors. theta energy: -46.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -513.708431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.708431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.708431 (E_RNA) where: Base-Base interactions energy: -362.397 where: short stacking energy: -143.675 Base-Backbone interact. energy: -1.003 local terms energy: -150.308430 where: bonds (distance) C4'-P energy: -27.672 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -41.787 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: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -490.781451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.781451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.781451 (E_RNA) where: Base-Base interactions energy: -330.354 where: short stacking energy: -172.409 Base-Backbone interact. energy: 0.460 local terms energy: -160.886975 where: bonds (distance) C4'-P energy: -25.582 bonds (distance) P-C4' energy: -32.632 flat angles C4'-P-C4' energy: -34.185 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -484.452878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.452878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.452878 (E_RNA) where: Base-Base interactions energy: -331.213 where: short stacking energy: -153.758 Base-Backbone interact. energy: -0.054 local terms energy: -153.185684 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -36.056 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -403.124493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.124493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.124493 (E_RNA) where: Base-Base interactions energy: -267.785 where: short stacking energy: -138.443 Base-Backbone interact. energy: -0.032 local terms energy: -135.307281 where: bonds (distance) C4'-P energy: -24.535 bonds (distance) P-C4' energy: -30.828 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -17.121 tors. eta vs tors. theta energy: -34.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -464.543776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.543776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.543776 (E_RNA) where: Base-Base interactions energy: -335.445 where: short stacking energy: -130.557 Base-Backbone interact. energy: -1.945 local terms energy: -127.154146 where: bonds (distance) C4'-P energy: -26.845 bonds (distance) P-C4' energy: -22.226 flat angles C4'-P-C4' energy: -26.983 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -386.257520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.257520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.257520 (E_RNA) where: Base-Base interactions energy: -258.779 where: short stacking energy: -111.082 Base-Backbone interact. energy: -1.305 local terms energy: -126.173412 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -24.520 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -27.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -334.143519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.143519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.143519 (E_RNA) where: Base-Base interactions energy: -203.492 where: short stacking energy: -110.170 Base-Backbone interact. energy: -0.378 local terms energy: -130.272955 where: bonds (distance) C4'-P energy: -26.187 bonds (distance) P-C4' energy: -22.498 flat angles C4'-P-C4' energy: -34.461 flat angles P-C4'-P energy: -19.903 tors. eta vs tors. theta energy: -27.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -244.848528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.848528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.848528 (E_RNA) where: Base-Base interactions energy: -152.006 where: short stacking energy: -71.162 Base-Backbone interact. energy: -1.322 local terms energy: -91.520541 where: bonds (distance) C4'-P energy: -19.452 bonds (distance) P-C4' energy: -20.133 flat angles C4'-P-C4' energy: -23.738 flat angles P-C4'-P energy: -15.239 tors. eta vs tors. theta energy: -12.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -212.252812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.252812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.252812 (E_RNA) where: Base-Base interactions energy: -117.450 where: short stacking energy: -57.779 Base-Backbone interact. energy: 0.074 local terms energy: -94.877506 where: bonds (distance) C4'-P energy: -19.020 bonds (distance) P-C4' energy: -25.802 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -6.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -533.654286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.654286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.654286 (E_RNA) where: Base-Base interactions energy: -371.545 where: short stacking energy: -152.697 Base-Backbone interact. energy: -0.417 local terms energy: -161.692348 where: bonds (distance) C4'-P energy: -30.824 bonds (distance) P-C4' energy: -34.236 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -528.991738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.991738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.991738 (E_RNA) where: Base-Base interactions energy: -366.518 where: short stacking energy: -161.208 Base-Backbone interact. energy: -2.023 local terms energy: -160.450357 where: bonds (distance) C4'-P energy: -26.116 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -35.284 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -46.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -502.084416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.084416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.084416 (E_RNA) where: Base-Base interactions energy: -340.294 where: short stacking energy: -163.802 Base-Backbone interact. energy: -0.621 local terms energy: -161.169173 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -22.571 tors. eta vs tors. theta energy: -48.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -463.858059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.858059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.858059 (E_RNA) where: Base-Base interactions energy: -315.079 where: short stacking energy: -165.035 Base-Backbone interact. energy: -0.782 local terms energy: -147.997085 where: bonds (distance) C4'-P energy: -24.973 bonds (distance) P-C4' energy: -28.908 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -45.551 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: 444 Temperature: 1.100000 Total energy: -459.939432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.939432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.939432 (E_RNA) where: Base-Base interactions energy: -326.664 where: short stacking energy: -135.680 Base-Backbone interact. energy: -1.197 local terms energy: -132.078935 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -21.517 tors. eta vs tors. theta energy: -31.685 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: 4 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -404.269244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.269244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.269244 (E_RNA) where: Base-Base interactions energy: -273.507 where: short stacking energy: -129.774 Base-Backbone interact. energy: 0.511 local terms energy: -131.273420 where: bonds (distance) C4'-P energy: -33.028 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.875 tors. eta vs tors. theta energy: -32.241 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -365.056013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.056013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.056013 (E_RNA) where: Base-Base interactions energy: -234.621 where: short stacking energy: -111.993 Base-Backbone interact. energy: -0.356 local terms energy: -130.079023 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -27.405 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -18.740 tors. eta vs tors. theta energy: -28.052 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: 8, replica: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -327.574370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574370 (E_RNA) where: Base-Base interactions energy: -201.416 where: short stacking energy: -99.512 Base-Backbone interact. energy: 0.624 local terms energy: -126.781897 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -29.535 flat angles C4'-P-C4' energy: -30.423 flat angles P-C4'-P energy: -18.270 tors. eta vs tors. theta energy: -21.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -271.324802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.324802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.324802 (E_RNA) where: Base-Base interactions energy: -151.280 where: short stacking energy: -71.493 Base-Backbone interact. energy: -0.097 local terms energy: -119.947692 where: bonds (distance) C4'-P energy: -30.377 bonds (distance) P-C4' energy: -25.709 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -15.626 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -200.063391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.063391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.063391 (E_RNA) where: Base-Base interactions energy: -96.872 where: short stacking energy: -55.751 Base-Backbone interact. energy: -0.502 local terms energy: -102.689397 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -12.170 tors. eta vs tors. theta energy: -12.395 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -538.210269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.210269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.210269 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -147.261 Base-Backbone interact. energy: -0.537 local terms energy: -150.182197 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -42.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -530.530236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.530236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.530236 (E_RNA) where: Base-Base interactions energy: -373.623 where: short stacking energy: -167.147 Base-Backbone interact. energy: -0.086 local terms energy: -156.821964 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -29.515 flat angles C4'-P-C4' energy: -33.141 flat angles P-C4'-P energy: -22.421 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: 3, replica: 7 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -500.835037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.835037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.835037 (E_RNA) where: Base-Base interactions energy: -338.138 where: short stacking energy: -170.028 Base-Backbone interact. energy: 0.142 local terms energy: -162.838269 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -34.707 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -47.528 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -471.648357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.648357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.648357 (E_RNA) where: Base-Base interactions energy: -320.965 where: short stacking energy: -173.801 Base-Backbone interact. energy: -0.423 local terms energy: -150.259743 where: bonds (distance) C4'-P energy: -23.726 bonds (distance) P-C4' energy: -23.133 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -49.279 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -475.086800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.086800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.086800 (E_RNA) where: Base-Base interactions energy: -329.133 where: short stacking energy: -138.314 Base-Backbone interact. energy: -0.083 local terms energy: -145.870925 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -41.421 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: 6, replica: 4 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -384.876531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.876531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.876531 (E_RNA) where: Base-Base interactions energy: -260.890 where: short stacking energy: -112.399 Base-Backbone interact. energy: -0.103 local terms energy: -123.883621 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -33.636 flat angles C4'-P-C4' energy: -25.763 flat angles P-C4'-P energy: -16.156 tors. eta vs tors. theta energy: -25.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -377.593244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.593244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.593244 (E_RNA) where: Base-Base interactions energy: -246.486 where: short stacking energy: -117.315 Base-Backbone interact. energy: 0.403 local terms energy: -131.510485 where: bonds (distance) C4'-P energy: -26.215 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -17.927 tors. eta vs tors. theta energy: -26.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -329.165947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.165947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.165947 (E_RNA) where: Base-Base interactions energy: -213.043 where: short stacking energy: -111.009 Base-Backbone interact. energy: -1.676 local terms energy: -114.447403 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -24.771 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: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -282.239045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.239045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.239045 (E_RNA) where: Base-Base interactions energy: -171.197 where: short stacking energy: -87.314 Base-Backbone interact. energy: 0.799 local terms energy: -111.841137 where: bonds (distance) C4'-P energy: -30.289 bonds (distance) P-C4' energy: -21.661 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -13.882 tors. eta vs tors. theta energy: -15.941 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: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -207.884521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.884521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.884521 (E_RNA) where: Base-Base interactions energy: -122.557 where: short stacking energy: -55.408 Base-Backbone interact. energy: -0.817 local terms energy: -84.510951 where: bonds (distance) C4'-P energy: -22.834 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -18.282 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -1.772 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: 6 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -534.378333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.378333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.378333 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -150.458 Base-Backbone interact. energy: -0.262 local terms energy: -160.209078 where: bonds (distance) C4'-P energy: -31.063 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -23.327 tors. eta vs tors. theta energy: -43.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -508.879168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.879168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.879168 (E_RNA) where: Base-Base interactions energy: -364.272 where: short stacking energy: -147.880 Base-Backbone interact. energy: -0.746 local terms energy: -143.861160 where: bonds (distance) C4'-P energy: -26.680 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -40.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -508.542051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.542051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.542051 (E_RNA) where: Base-Base interactions energy: -345.036 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.279 local terms energy: -163.227062 where: bonds (distance) C4'-P energy: -29.126 bonds (distance) P-C4' energy: -28.957 flat angles C4'-P-C4' energy: -34.816 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -46.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -462.323107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.323107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.323107 (E_RNA) where: Base-Base interactions energy: -318.391 where: short stacking energy: -156.682 Base-Backbone interact. energy: -0.711 local terms energy: -143.221059 where: bonds (distance) C4'-P energy: -21.268 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -20.486 tors. eta vs tors. theta energy: -45.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -481.416998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.416998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.416998 (E_RNA) where: Base-Base interactions energy: -329.483 where: short stacking energy: -140.911 Base-Backbone interact. energy: 0.015 local terms energy: -151.949599 where: bonds (distance) C4'-P energy: -21.240 bonds (distance) P-C4' energy: -34.040 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -25.334 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -398.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.129661 (E_RNA) where: Base-Base interactions energy: -272.835 where: short stacking energy: -132.013 Base-Backbone interact. energy: -0.629 local terms energy: -124.666029 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -26.659 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -33.456 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: 8 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -352.013832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.013832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.013832 (E_RNA) where: Base-Base interactions energy: -222.053 where: short stacking energy: -98.738 Base-Backbone interact. energy: -0.784 local terms energy: -129.176419 where: bonds (distance) C4'-P energy: -25.143 bonds (distance) P-C4' energy: -27.032 flat angles C4'-P-C4' energy: -27.744 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -327.555704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.555704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.555704 (E_RNA) where: Base-Base interactions energy: -201.648 where: short stacking energy: -101.175 Base-Backbone interact. energy: -0.235 local terms energy: -125.672806 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -15.707 tors. eta vs tors. theta energy: -20.705 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: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -275.084369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.084369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.084369 (E_RNA) where: Base-Base interactions energy: -169.740 where: short stacking energy: -84.421 Base-Backbone interact. energy: 0.484 local terms energy: -105.828718 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -22.012 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -10.651 tors. eta vs tors. theta energy: -24.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -218.050457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.050457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.050457 (E_RNA) where: Base-Base interactions energy: -121.080 where: short stacking energy: -55.945 Base-Backbone interact. energy: 0.337 local terms energy: -97.307141 where: bonds (distance) C4'-P energy: -24.312 bonds (distance) P-C4' energy: -30.017 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.069 tors. eta vs tors. theta energy: -0.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -534.314161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.314161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.314161 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -150.174 Base-Backbone interact. energy: -1.082 local terms energy: -151.139728 where: bonds (distance) C4'-P energy: -28.957 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -24.978 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -44.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -503.590964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.590964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.590964 (E_RNA) where: Base-Base interactions energy: -339.311 where: short stacking energy: -162.651 Base-Backbone interact. energy: -0.669 local terms energy: -163.610630 where: bonds (distance) C4'-P energy: -30.852 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -26.760 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -490.919814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.919814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.919814 (E_RNA) where: Base-Base interactions energy: -349.739 where: short stacking energy: -144.747 Base-Backbone interact. energy: -0.112 local terms energy: -141.069376 where: bonds (distance) C4'-P energy: -21.326 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -19.757 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -493.524732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.524732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.524732 (E_RNA) where: Base-Base interactions energy: -335.952 where: short stacking energy: -144.619 Base-Backbone interact. energy: -0.150 local terms energy: -157.421833 where: bonds (distance) C4'-P energy: -27.179 bonds (distance) P-C4' energy: -30.104 flat angles C4'-P-C4' energy: -34.164 flat angles P-C4'-P energy: -22.635 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: 5, replica: 1 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -441.828272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.828272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.828272 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -152.749 Base-Backbone interact. energy: -0.118 local terms energy: -139.294149 where: bonds (distance) C4'-P energy: -21.305 bonds (distance) P-C4' energy: -22.738 flat angles C4'-P-C4' energy: -31.796 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -42.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -409.076081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.076081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.076081 (E_RNA) where: Base-Base interactions energy: -272.917 where: short stacking energy: -130.627 Base-Backbone interact. energy: 1.397 local terms energy: -137.555954 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -25.749 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -33.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -358.105145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.105145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.105145 (E_RNA) where: Base-Base interactions energy: -225.066 where: short stacking energy: -115.845 Base-Backbone interact. energy: -0.257 local terms energy: -132.782223 where: bonds (distance) C4'-P energy: -30.502 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -27.253 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -29.951 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: 5 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -332.637560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.637560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.637560 (E_RNA) where: Base-Base interactions energy: -211.852 where: short stacking energy: -106.455 Base-Backbone interact. energy: -0.864 local terms energy: -119.922023 where: bonds (distance) C4'-P energy: -20.500 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -26.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -251.831405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.831405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.831405 (E_RNA) where: Base-Base interactions energy: -151.302 where: short stacking energy: -84.791 Base-Backbone interact. energy: -1.393 local terms energy: -99.136941 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -27.454 flat angles C4'-P-C4' energy: -19.477 flat angles P-C4'-P energy: -18.727 tors. eta vs tors. theta energy: -14.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -200.021761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.021761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.021761 (E_RNA) where: Base-Base interactions energy: -113.877 where: short stacking energy: -62.393 Base-Backbone interact. energy: 0.631 local terms energy: -86.775592 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -21.212 flat angles C4'-P-C4' energy: -23.705 flat angles P-C4'-P energy: -19.353 tors. eta vs tors. theta energy: -0.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -525.573858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.573858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.573858 (E_RNA) where: Base-Base interactions energy: -376.825 where: short stacking energy: -143.528 Base-Backbone interact. energy: -0.985 local terms energy: -147.763243 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -27.113 flat angles C4'-P-C4' energy: -33.818 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -33.240 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: 7 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -520.265008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.265008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.265008 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -176.450 Base-Backbone interact. energy: -0.336 local terms energy: -159.909936 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -33.661 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -48.787 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: 3, replica: 3 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -501.818369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.818369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.818369 (E_RNA) where: Base-Base interactions energy: -348.849 where: short stacking energy: -163.277 Base-Backbone interact. energy: -0.426 local terms energy: -152.543797 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -30.184 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -482.817247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.817247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.817247 (E_RNA) where: Base-Base interactions energy: -335.853 where: short stacking energy: -155.174 Base-Backbone interact. energy: 1.498 local terms energy: -148.462349 where: bonds (distance) C4'-P energy: -30.773 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.755 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -40.957 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -444.537478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.537478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.537478 (E_RNA) where: Base-Base interactions energy: -293.082 where: short stacking energy: -145.083 Base-Backbone interact. energy: 0.802 local terms energy: -152.257629 where: bonds (distance) C4'-P energy: -29.871 bonds (distance) P-C4' energy: -24.292 flat angles C4'-P-C4' energy: -34.247 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -42.834 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -418.320154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.320154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.320154 (E_RNA) where: Base-Base interactions energy: -277.655 where: short stacking energy: -134.287 Base-Backbone interact. energy: -0.003 local terms energy: -140.662006 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -14.918 tors. eta vs tors. theta energy: -34.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -390.576628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.576628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576628 (E_RNA) where: Base-Base interactions energy: -244.190 where: short stacking energy: -117.861 Base-Backbone interact. energy: -0.276 local terms energy: -146.110763 where: bonds (distance) C4'-P energy: -28.913 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -37.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -337.492771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.492771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.492771 (E_RNA) where: Base-Base interactions energy: -209.547 where: short stacking energy: -106.195 Base-Backbone interact. energy: -0.287 local terms energy: -127.658738 where: bonds (distance) C4'-P energy: -28.530 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -25.215 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -26.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -283.020758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.020758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.020758 (E_RNA) where: Base-Base interactions energy: -162.031 where: short stacking energy: -74.905 Base-Backbone interact. energy: -0.635 local terms energy: -120.355251 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -27.701 flat angles P-C4'-P energy: -10.811 tors. eta vs tors. theta energy: -23.727 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -148.197045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.197045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.197045 (E_RNA) where: Base-Base interactions energy: -59.643 where: short stacking energy: -39.702 Base-Backbone interact. energy: -0.946 local terms energy: -87.608219 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -27.902 flat angles C4'-P-C4' energy: -22.813 flat angles P-C4'-P energy: -14.134 tors. eta vs tors. theta energy: 2.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -525.459395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.459395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.459395 (E_RNA) where: Base-Base interactions energy: -379.670 where: short stacking energy: -152.463 Base-Backbone interact. energy: -0.657 local terms energy: -145.132416 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -505.336660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.336660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.336660 (E_RNA) where: Base-Base interactions energy: -346.799 where: short stacking energy: -150.731 Base-Backbone interact. energy: -0.078 local terms energy: -158.459391 where: bonds (distance) C4'-P energy: -24.886 bonds (distance) P-C4' energy: -35.016 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -25.403 tors. eta vs tors. theta energy: -41.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -488.545834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.545834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.545834 (E_RNA) where: Base-Base interactions energy: -336.489 where: short stacking energy: -157.461 Base-Backbone interact. energy: -1.356 local terms energy: -150.701342 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -35.538 flat angles P-C4'-P energy: -17.785 tors. eta vs tors. theta energy: -45.650 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: 4, replica: 2 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -493.176907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.176907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.176907 (E_RNA) where: Base-Base interactions energy: -337.788 where: short stacking energy: -163.765 Base-Backbone interact. energy: -0.057 local terms energy: -155.331206 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -18.962 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: 5, replica: 1 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -438.703088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.703088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.703088 (E_RNA) where: Base-Base interactions energy: -297.392 where: short stacking energy: -122.191 Base-Backbone interact. energy: -0.250 local terms energy: -141.061692 where: bonds (distance) C4'-P energy: -32.305 bonds (distance) P-C4' energy: -20.504 flat angles C4'-P-C4' energy: -26.711 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -39.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -392.494646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.494646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.494646 (E_RNA) where: Base-Base interactions energy: -256.258 where: short stacking energy: -123.485 Base-Backbone interact. energy: -0.286 local terms energy: -135.950006 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -33.002 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: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -386.197240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.197240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.197240 (E_RNA) where: Base-Base interactions energy: -248.233 where: short stacking energy: -116.981 Base-Backbone interact. energy: -0.255 local terms energy: -137.708958 where: bonds (distance) C4'-P energy: -29.647 bonds (distance) P-C4' energy: -21.985 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -32.818 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: 8, replica: 5 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -322.452904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.452904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.452904 (E_RNA) where: Base-Base interactions energy: -209.244 where: short stacking energy: -110.000 Base-Backbone interact. energy: -0.078 local terms energy: -113.130894 where: bonds (distance) C4'-P energy: -22.149 bonds (distance) P-C4' energy: -16.571 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -28.590 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: 10 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -269.672039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.672039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.672039 (E_RNA) where: Base-Base interactions energy: -178.690 where: short stacking energy: -75.015 Base-Backbone interact. energy: -0.700 local terms energy: -90.281812 where: bonds (distance) C4'-P energy: -27.913 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -21.801 flat angles P-C4'-P energy: -10.789 tors. eta vs tors. theta energy: -8.154 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: 9 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -159.956020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.956020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.956020 (E_RNA) where: Base-Base interactions energy: -59.214 where: short stacking energy: -57.406 Base-Backbone interact. energy: -0.638 local terms energy: -100.103677 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -24.188 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -3.033 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -529.031175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.031175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.031175 (E_RNA) where: Base-Base interactions energy: -384.743 where: short stacking energy: -149.509 Base-Backbone interact. energy: -0.153 local terms energy: -144.135228 where: bonds (distance) C4'-P energy: -24.010 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -39.915 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -514.608309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.608309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.608309 (E_RNA) where: Base-Base interactions energy: -355.248 where: short stacking energy: -163.770 Base-Backbone interact. energy: -0.172 local terms energy: -159.188354 where: bonds (distance) C4'-P energy: -30.533 bonds (distance) P-C4' energy: -27.332 flat angles C4'-P-C4' energy: -35.610 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -42.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -504.237653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.237653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.237653 (E_RNA) where: Base-Base interactions energy: -348.573 where: short stacking energy: -171.540 Base-Backbone interact. energy: -1.278 local terms energy: -154.387029 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -28.111 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -493.763274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.763274 (E_RNA) where: Base-Base interactions energy: -339.015 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.008 local terms energy: -154.740861 where: bonds (distance) C4'-P energy: -23.702 bonds (distance) P-C4' energy: -31.880 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -21.773 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: 1 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -457.285604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.285604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.285604 (E_RNA) where: Base-Base interactions energy: -304.700 where: short stacking energy: -145.410 Base-Backbone interact. energy: -1.239 local terms energy: -151.346312 where: bonds (distance) C4'-P energy: -29.027 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.594 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: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -394.362468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.362468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.362468 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -128.638 Base-Backbone interact. energy: -0.484 local terms energy: -121.017586 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -12.117 tors. eta vs tors. theta energy: -34.876 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -387.356028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.356028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.356028 (E_RNA) where: Base-Base interactions energy: -263.752 where: short stacking energy: -117.882 Base-Backbone interact. energy: -0.690 local terms energy: -122.913757 where: bonds (distance) C4'-P energy: -20.784 bonds (distance) P-C4' energy: -27.662 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -21.162 tors. eta vs tors. theta energy: -25.606 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -332.098693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.098693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.098693 (E_RNA) where: Base-Base interactions energy: -214.270 where: short stacking energy: -104.474 Base-Backbone interact. energy: -0.238 local terms energy: -117.590384 where: bonds (distance) C4'-P energy: -25.673 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -19.379 tors. eta vs tors. theta energy: -19.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -279.592628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.592628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.592628 (E_RNA) where: Base-Base interactions energy: -171.473 where: short stacking energy: -77.904 Base-Backbone interact. energy: -1.438 local terms energy: -106.681541 where: bonds (distance) C4'-P energy: -22.855 bonds (distance) P-C4' energy: -20.505 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -15.490 tors. eta vs tors. theta energy: -20.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -155.148596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.148596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.148596 (E_RNA) where: Base-Base interactions energy: -58.444 where: short stacking energy: -45.673 Base-Backbone interact. energy: -1.989 local terms energy: -94.715262 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -30.103 flat angles C4'-P-C4' energy: -20.393 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -6.370 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -521.270729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.270729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.270729 (E_RNA) where: Base-Base interactions energy: -372.774 where: short stacking energy: -143.837 Base-Backbone interact. energy: -0.430 local terms energy: -148.067055 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -21.937 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -517.493744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.493744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.493744 (E_RNA) where: Base-Base interactions energy: -361.945 where: short stacking energy: -161.443 Base-Backbone interact. energy: -0.432 local terms energy: -155.116503 where: bonds (distance) C4'-P energy: -22.295 bonds (distance) P-C4' energy: -31.503 flat angles C4'-P-C4' energy: -33.760 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -495.712169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.712169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.712169 (E_RNA) where: Base-Base interactions energy: -342.967 where: short stacking energy: -169.402 Base-Backbone interact. energy: -0.399 local terms energy: -152.346115 where: bonds (distance) C4'-P energy: -25.542 bonds (distance) P-C4' energy: -26.922 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -17.524 tors. eta vs tors. theta energy: -49.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -479.454710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.454710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.454710 (E_RNA) where: Base-Base interactions energy: -328.274 where: short stacking energy: -147.188 Base-Backbone interact. energy: -2.165 local terms energy: -149.015872 where: bonds (distance) C4'-P energy: -28.336 bonds (distance) P-C4' energy: -27.548 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -19.619 tors. eta vs tors. theta energy: -41.911 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -461.206461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.206461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.206461 (E_RNA) where: Base-Base interactions energy: -316.216 where: short stacking energy: -163.975 Base-Backbone interact. energy: -0.294 local terms energy: -144.697031 where: bonds (distance) C4'-P energy: -23.918 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -45.260 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: 451 Temperature: 1.150000 Total energy: -402.887902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.887902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.887902 (E_RNA) where: Base-Base interactions energy: -270.010 where: short stacking energy: -135.266 Base-Backbone interact. energy: -0.042 local terms energy: -132.836544 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -25.661 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -33.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -372.294854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.294854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.294854 (E_RNA) where: Base-Base interactions energy: -243.826 where: short stacking energy: -120.594 Base-Backbone interact. energy: -0.307 local terms energy: -128.161208 where: bonds (distance) C4'-P energy: -26.642 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -16.716 tors. eta vs tors. theta energy: -26.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -349.351882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.351882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.351882 (E_RNA) where: Base-Base interactions energy: -225.720 where: short stacking energy: -119.356 Base-Backbone interact. energy: 1.097 local terms energy: -124.728503 where: bonds (distance) C4'-P energy: -26.709 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -10.117 tors. eta vs tors. theta energy: -31.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -242.757482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.757482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.757482 (E_RNA) where: Base-Base interactions energy: -145.761 where: short stacking energy: -79.657 Base-Backbone interact. energy: 1.312 local terms energy: -98.308288 where: bonds (distance) C4'-P energy: -18.867 bonds (distance) P-C4' energy: -29.004 flat angles C4'-P-C4' energy: -20.241 flat angles P-C4'-P energy: -16.700 tors. eta vs tors. theta energy: -13.496 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: 9 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -144.470248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -144.470248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -144.470248 (E_RNA) where: Base-Base interactions energy: -66.393 where: short stacking energy: -51.748 Base-Backbone interact. energy: -0.265 local terms energy: -77.812382 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -18.546 flat angles P-C4'-P energy: -9.560 tors. eta vs tors. theta energy: -2.166 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: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -521.371438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.371438 (E_RNA) where: Base-Base interactions energy: -362.808 where: short stacking energy: -140.911 Base-Backbone interact. energy: -1.591 local terms energy: -156.972363 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -38.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -519.184884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.184884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.184884 (E_RNA) where: Base-Base interactions energy: -364.799 where: short stacking energy: -159.333 Base-Backbone interact. energy: -1.098 local terms energy: -153.288006 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -33.142 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -44.944 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -493.150451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.150451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.150451 (E_RNA) where: Base-Base interactions energy: -342.391 where: short stacking energy: -161.351 Base-Backbone interact. energy: -1.091 local terms energy: -149.669379 where: bonds (distance) C4'-P energy: -24.171 bonds (distance) P-C4' energy: -29.787 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -24.462 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -468.581491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.581491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.581491 (E_RNA) where: Base-Base interactions energy: -321.004 where: short stacking energy: -147.661 Base-Backbone interact. energy: -0.740 local terms energy: -146.837235 where: bonds (distance) C4'-P energy: -29.834 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -41.482 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: 1 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -447.358297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.358297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.358297 (E_RNA) where: Base-Base interactions energy: -297.463 where: short stacking energy: -143.387 Base-Backbone interact. energy: -0.154 local terms energy: -149.740624 where: bonds (distance) C4'-P energy: -27.361 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -21.497 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: 4 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -383.560491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.560491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.560491 (E_RNA) where: Base-Base interactions energy: -253.124 where: short stacking energy: -120.897 Base-Backbone interact. energy: -0.054 local terms energy: -130.382624 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -30.351 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -25.098 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: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -330.434615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.434615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.434615 (E_RNA) where: Base-Base interactions energy: -206.779 where: short stacking energy: -94.500 Base-Backbone interact. energy: -0.580 local terms energy: -123.075722 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -22.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -333.621241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.621241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.621241 (E_RNA) where: Base-Base interactions energy: -235.584 where: short stacking energy: -103.186 Base-Backbone interact. energy: -1.339 local terms energy: -96.699060 where: bonds (distance) C4'-P energy: -18.024 bonds (distance) P-C4' energy: -13.744 flat angles C4'-P-C4' energy: -24.410 flat angles P-C4'-P energy: -13.932 tors. eta vs tors. theta energy: -26.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -246.663361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.663361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.663361 (E_RNA) where: Base-Base interactions energy: -149.342 where: short stacking energy: -84.228 Base-Backbone interact. energy: -0.028 local terms energy: -97.292844 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -23.721 flat angles P-C4'-P energy: -13.065 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: 10, replica: 9 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -141.654139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.654139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.654139 (E_RNA) where: Base-Base interactions energy: -54.371 where: short stacking energy: -54.216 Base-Backbone interact. energy: -0.300 local terms energy: -86.982816 where: bonds (distance) C4'-P energy: -18.607 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -22.200 flat angles P-C4'-P energy: -15.979 tors. eta vs tors. theta energy: -0.421 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -527.783817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.783817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.783817 (E_RNA) where: Base-Base interactions energy: -373.884 where: short stacking energy: -152.148 Base-Backbone interact. energy: -0.405 local terms energy: -153.495103 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -43.624 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -506.140310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.140310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.140310 (E_RNA) where: Base-Base interactions energy: -360.900 where: short stacking energy: -147.598 Base-Backbone interact. energy: -0.222 local terms energy: -145.017442 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -26.194 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -40.624 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: 7 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -501.091814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.091814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.091814 (E_RNA) where: Base-Base interactions energy: -339.980 where: short stacking energy: -157.525 Base-Backbone interact. energy: -0.906 local terms energy: -160.205983 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -31.248 flat angles C4'-P-C4' energy: -35.226 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -45.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -474.353125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.353125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.353125 (E_RNA) where: Base-Base interactions energy: -333.081 where: short stacking energy: -149.606 Base-Backbone interact. energy: -0.371 local terms energy: -140.901126 where: bonds (distance) C4'-P energy: -21.130 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -40.530 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: 1 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -451.143186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.143186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.143186 (E_RNA) where: Base-Base interactions energy: -310.737 where: short stacking energy: -148.054 Base-Backbone interact. energy: -0.544 local terms energy: -139.862009 where: bonds (distance) C4'-P energy: -28.038 bonds (distance) P-C4' energy: -23.985 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -17.727 tors. eta vs tors. theta energy: -40.931 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -411.861153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.861153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.861153 (E_RNA) where: Base-Base interactions energy: -282.159 where: short stacking energy: -127.612 Base-Backbone interact. energy: -0.025 local terms energy: -129.676504 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -28.891 flat angles C4'-P-C4' energy: -28.283 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: -32.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -361.126638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.126638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.126638 (E_RNA) where: Base-Base interactions energy: -229.312 where: short stacking energy: -111.102 Base-Backbone interact. energy: 3.217 local terms energy: -135.031534 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -31.849 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -26.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -351.974379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.974379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.974379 (E_RNA) where: Base-Base interactions energy: -239.303 where: short stacking energy: -114.630 Base-Backbone interact. energy: -1.425 local terms energy: -111.246702 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -29.245 flat angles C4'-P-C4' energy: -16.350 flat angles P-C4'-P energy: -15.342 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: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -282.248509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.248509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.248509 (E_RNA) where: Base-Base interactions energy: -175.853 where: short stacking energy: -73.530 Base-Backbone interact. energy: 1.509 local terms energy: -107.904348 where: bonds (distance) C4'-P energy: -32.169 bonds (distance) P-C4' energy: -26.287 flat angles C4'-P-C4' energy: -25.053 flat angles P-C4'-P energy: -15.201 tors. eta vs tors. theta energy: -9.194 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: 9 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -146.437086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.437086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.437086 (E_RNA) where: Base-Base interactions energy: -55.944 where: short stacking energy: -47.723 Base-Backbone interact. energy: 1.149 local terms energy: -91.641182 where: bonds (distance) C4'-P energy: -23.495 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -29.429 flat angles P-C4'-P energy: -18.837 tors. eta vs tors. theta energy: 4.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -540.047626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.047626 (E_RNA) where: Base-Base interactions energy: -379.585 where: short stacking energy: -157.452 Base-Backbone interact. energy: -0.824 local terms energy: -159.638862 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -40.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -508.895826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.895826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.895826 (E_RNA) where: Base-Base interactions energy: -350.357 where: short stacking energy: -153.206 Base-Backbone interact. energy: -1.038 local terms energy: -157.500828 where: bonds (distance) C4'-P energy: -31.285 bonds (distance) P-C4' energy: -29.533 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -24.958 tors. eta vs tors. theta energy: -41.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -496.205877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.205877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.205877 (E_RNA) where: Base-Base interactions energy: -351.035 where: short stacking energy: -161.841 Base-Backbone interact. energy: -0.586 local terms energy: -144.584154 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.718 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -23.032 tors. eta vs tors. theta energy: -40.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -484.867122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.867122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.867122 (E_RNA) where: Base-Base interactions energy: -337.337 where: short stacking energy: -143.401 Base-Backbone interact. energy: -0.342 local terms energy: -147.188134 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -24.720 flat angles C4'-P-C4' energy: -38.388 flat angles P-C4'-P energy: -19.063 tors. eta vs tors. theta energy: -39.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -441.196192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.196192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.196192 (E_RNA) where: Base-Base interactions energy: -297.889 where: short stacking energy: -139.769 Base-Backbone interact. energy: -1.247 local terms energy: -142.060082 where: bonds (distance) C4'-P energy: -30.760 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.335 tors. eta vs tors. theta energy: -42.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -409.810390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.810390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.810390 (E_RNA) where: Base-Base interactions energy: -276.346 where: short stacking energy: -123.464 Base-Backbone interact. energy: -0.467 local terms energy: -132.997155 where: bonds (distance) C4'-P energy: -29.340 bonds (distance) P-C4' energy: -28.200 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -18.503 tors. eta vs tors. theta energy: -30.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -368.808685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.808685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.808685 (E_RNA) where: Base-Base interactions energy: -241.917 where: short stacking energy: -117.686 Base-Backbone interact. energy: -0.201 local terms energy: -126.690597 where: bonds (distance) C4'-P energy: -20.594 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -29.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -341.970899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.970899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.970899 (E_RNA) where: Base-Base interactions energy: -216.607 where: short stacking energy: -109.200 Base-Backbone interact. energy: -0.019 local terms energy: -125.344646 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -18.545 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -21.093 tors. eta vs tors. theta energy: -31.097 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -285.006433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.006433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.006433 (E_RNA) where: Base-Base interactions energy: -175.771 where: short stacking energy: -78.369 Base-Backbone interact. energy: 0.360 local terms energy: -109.595139 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -24.117 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -16.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -135.562187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -135.562187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -135.562187 (E_RNA) where: Base-Base interactions energy: -44.324 where: short stacking energy: -44.584 Base-Backbone interact. energy: -1.331 local terms energy: -89.907018 where: bonds (distance) C4'-P energy: -24.920 bonds (distance) P-C4' energy: -25.688 flat angles C4'-P-C4' energy: -20.831 flat angles P-C4'-P energy: -17.704 tors. eta vs tors. theta energy: -0.764 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: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -522.772609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.772609 (E_RNA) where: Base-Base interactions energy: -374.090 where: short stacking energy: -153.115 Base-Backbone interact. energy: -0.747 local terms energy: -147.935043 where: bonds (distance) C4'-P energy: -18.842 bonds (distance) P-C4' energy: -34.632 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -18.202 tors. eta vs tors. theta energy: -43.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -491.032334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.032334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.032334 (E_RNA) where: Base-Base interactions energy: -350.101 where: short stacking energy: -154.133 Base-Backbone interact. energy: -0.280 local terms energy: -140.650652 where: bonds (distance) C4'-P energy: -26.957 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -20.416 tors. eta vs tors. theta energy: -40.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -470.269158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.269158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.269158 (E_RNA) where: Base-Base interactions energy: -320.840 where: short stacking energy: -152.729 Base-Backbone interact. energy: 0.565 local terms energy: -149.993297 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -449.001940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.001940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.001940 (E_RNA) where: Base-Base interactions energy: -302.762 where: short stacking energy: -146.922 Base-Backbone interact. energy: -0.061 local terms energy: -146.179154 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -42.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -468.168202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.168202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.168202 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -147.949 Base-Backbone interact. energy: -0.518 local terms energy: -146.129443 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -28.245 flat angles C4'-P-C4' energy: -26.895 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -40.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -405.784968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.784968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.784968 (E_RNA) where: Base-Base interactions energy: -285.644 where: short stacking energy: -127.206 Base-Backbone interact. energy: -0.605 local terms energy: -119.536710 where: bonds (distance) C4'-P energy: -24.746 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -24.530 flat angles P-C4'-P energy: -17.041 tors. eta vs tors. theta energy: -27.554 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: 7, replica: 8 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -366.899907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.899907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.899907 (E_RNA) where: Base-Base interactions energy: -241.649 where: short stacking energy: -112.447 Base-Backbone interact. energy: -1.414 local terms energy: -123.836720 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -25.474 flat angles C4'-P-C4' energy: -23.220 flat angles P-C4'-P energy: -18.590 tors. eta vs tors. theta energy: -26.772 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: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -352.359609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.359609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.359609 (E_RNA) where: Base-Base interactions energy: -234.975 where: short stacking energy: -111.126 Base-Backbone interact. energy: -0.338 local terms energy: -117.046928 where: bonds (distance) C4'-P energy: -23.987 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -31.517 flat angles P-C4'-P energy: -19.915 tors. eta vs tors. theta energy: -22.379 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: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -249.331484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.331484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.331484 (E_RNA) where: Base-Base interactions energy: -159.993 where: short stacking energy: -78.615 Base-Backbone interact. energy: -0.671 local terms energy: -88.666791 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -24.074 flat angles C4'-P-C4' energy: -22.067 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -8.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -157.313287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -157.313287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -157.313287 (E_RNA) where: Base-Base interactions energy: -56.187 where: short stacking energy: -55.052 Base-Backbone interact. energy: -1.384 local terms energy: -99.742134 where: bonds (distance) C4'-P energy: -24.405 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -22.810 flat angles P-C4'-P energy: -10.736 tors. eta vs tors. theta energy: -9.372 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -509.232992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.232992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.232992 (E_RNA) where: Base-Base interactions energy: -345.042 where: short stacking energy: -152.231 Base-Backbone interact. energy: -0.186 local terms energy: -164.005549 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -32.909 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -44.540 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -525.760323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.760323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.760323 (E_RNA) where: Base-Base interactions energy: -367.745 where: short stacking energy: -149.357 Base-Backbone interact. energy: -0.134 local terms energy: -157.881932 where: bonds (distance) C4'-P energy: -33.395 bonds (distance) P-C4' energy: -31.660 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -20.713 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: 3, replica: 7 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -466.616052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.616052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.616052 (E_RNA) where: Base-Base interactions energy: -324.298 where: short stacking energy: -150.070 Base-Backbone interact. energy: -0.229 local terms energy: -142.089563 where: bonds (distance) C4'-P energy: -27.897 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -22.426 tors. eta vs tors. theta energy: -37.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -463.910391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.910391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.910391 (E_RNA) where: Base-Base interactions energy: -317.437 where: short stacking energy: -157.017 Base-Backbone interact. energy: -0.165 local terms energy: -146.308640 where: bonds (distance) C4'-P energy: -25.740 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -28.613 flat angles P-C4'-P energy: -21.316 tors. eta vs tors. theta energy: -44.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -467.583276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.583276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.583276 (E_RNA) where: Base-Base interactions energy: -332.666 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.082 local terms energy: -134.835248 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -20.602 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: 6, replica: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -421.213053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.213053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.213053 (E_RNA) where: Base-Base interactions energy: -286.078 where: short stacking energy: -132.447 Base-Backbone interact. energy: -0.109 local terms energy: -135.025214 where: bonds (distance) C4'-P energy: -28.490 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -27.652 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -36.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -369.087737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.087737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.087737 (E_RNA) where: Base-Base interactions energy: -241.834 where: short stacking energy: -114.837 Base-Backbone interact. energy: -0.101 local terms energy: -127.152454 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -19.664 tors. eta vs tors. theta energy: -26.446 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -358.799663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.799663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.799663 (E_RNA) where: Base-Base interactions energy: -235.804 where: short stacking energy: -105.091 Base-Backbone interact. energy: -0.757 local terms energy: -122.238609 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -25.987 flat angles C4'-P-C4' energy: -25.438 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -25.701 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: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -252.239933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.239933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.239933 (E_RNA) where: Base-Base interactions energy: -147.904 where: short stacking energy: -80.139 Base-Backbone interact. energy: -0.738 local terms energy: -103.598317 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -12.282 tors. eta vs tors. theta energy: -7.041 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: 9 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -152.828632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.828632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.828632 (E_RNA) where: Base-Base interactions energy: -59.862 where: short stacking energy: -42.491 Base-Backbone interact. energy: -1.007 local terms energy: -91.959530 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -23.091 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -4.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -521.217253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.217253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.217253 (E_RNA) where: Base-Base interactions energy: -364.437 where: short stacking energy: -157.281 Base-Backbone interact. energy: -0.871 local terms energy: -155.909930 where: bonds (distance) C4'-P energy: -30.812 bonds (distance) P-C4' energy: -27.625 flat angles C4'-P-C4' energy: -32.670 flat angles P-C4'-P energy: -18.937 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: 2, replica: 6 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -524.021948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.021948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.021948 (E_RNA) where: Base-Base interactions energy: -370.399 where: short stacking energy: -151.047 Base-Backbone interact. energy: -0.114 local terms energy: -153.509336 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -31.043 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -42.756 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: 3, replica: 7 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -475.702023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.702023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.702023 (E_RNA) where: Base-Base interactions energy: -324.041 where: short stacking energy: -144.817 Base-Backbone interact. energy: -0.916 local terms energy: -150.744869 where: bonds (distance) C4'-P energy: -23.991 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -42.048 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -493.599498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.599498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.599498 (E_RNA) where: Base-Base interactions energy: -336.954 where: short stacking energy: -154.096 Base-Backbone interact. energy: -0.509 local terms energy: -156.136354 where: bonds (distance) C4'-P energy: -28.335 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -35.972 flat angles P-C4'-P energy: -15.180 tors. eta vs tors. theta energy: -47.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -476.003142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.003142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.003142 (E_RNA) where: Base-Base interactions energy: -330.237 where: short stacking energy: -152.906 Base-Backbone interact. energy: 0.387 local terms energy: -146.152972 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -19.459 tors. eta vs tors. theta energy: -42.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -381.534614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.534614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.534614 (E_RNA) where: Base-Base interactions energy: -265.992 where: short stacking energy: -120.683 Base-Backbone interact. energy: -0.132 local terms energy: -115.411432 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -21.584 flat angles C4'-P-C4' energy: -23.148 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -34.299 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: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -397.684017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.684017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.684017 (E_RNA) where: Base-Base interactions energy: -276.164 where: short stacking energy: -116.529 Base-Backbone interact. energy: -0.709 local terms energy: -120.810775 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -18.896 flat angles C4'-P-C4' energy: -25.581 flat angles P-C4'-P energy: -18.493 tors. eta vs tors. theta energy: -29.635 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: 8, replica: 5 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -334.062470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.062470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.062470 (E_RNA) where: Base-Base interactions energy: -210.532 where: short stacking energy: -98.164 Base-Backbone interact. energy: 0.360 local terms energy: -123.889661 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.445 tors. eta vs tors. theta energy: -23.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -253.103139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.103139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.103139 (E_RNA) where: Base-Base interactions energy: -136.698 where: short stacking energy: -71.092 Base-Backbone interact. energy: -0.052 local terms energy: -116.353202 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -26.563 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -14.161 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: 10, replica: 9 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -197.267751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.267751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.267751 (E_RNA) where: Base-Base interactions energy: -107.122 where: short stacking energy: -56.585 Base-Backbone interact. energy: -0.352 local terms energy: -89.793648 where: bonds (distance) C4'-P energy: -28.194 bonds (distance) P-C4' energy: -21.325 flat angles C4'-P-C4' energy: -25.207 flat angles P-C4'-P energy: -13.357 tors. eta vs tors. theta energy: -1.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -515.404609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.404609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.404609 (E_RNA) where: Base-Base interactions energy: -354.443 where: short stacking energy: -155.563 Base-Backbone interact. energy: -0.672 local terms energy: -160.289271 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -28.792 flat angles C4'-P-C4' energy: -34.180 flat angles P-C4'-P energy: -20.056 tors. eta vs tors. theta energy: -42.878 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -516.932839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.932839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.932839 (E_RNA) where: Base-Base interactions energy: -366.857 where: short stacking energy: -150.716 Base-Backbone interact. energy: -1.368 local terms energy: -148.707281 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -23.373 flat angles C4'-P-C4' energy: -33.681 flat angles P-C4'-P energy: -22.909 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -499.412849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.412849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.412849 (E_RNA) where: Base-Base interactions energy: -363.466 where: short stacking energy: -152.122 Base-Backbone interact. energy: -0.846 local terms energy: -135.100189 where: bonds (distance) C4'-P energy: -23.462 bonds (distance) P-C4' energy: -17.418 flat angles C4'-P-C4' energy: -31.066 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -44.065 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: 4, replica: 7 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -464.053562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.053562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.053562 (E_RNA) where: Base-Base interactions energy: -326.482 where: short stacking energy: -140.874 Base-Backbone interact. energy: -0.400 local terms energy: -137.171378 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -38.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -484.043722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.043722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.043722 (E_RNA) where: Base-Base interactions energy: -331.138 where: short stacking energy: -162.774 Base-Backbone interact. energy: -0.717 local terms energy: -152.189075 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -32.405 flat angles C4'-P-C4' energy: -35.088 flat angles P-C4'-P energy: -16.555 tors. eta vs tors. theta energy: -48.675 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -386.674588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.674588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.674588 (E_RNA) where: Base-Base interactions energy: -260.236 where: short stacking energy: -117.100 Base-Backbone interact. energy: -0.618 local terms energy: -125.819785 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -24.671 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -29.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -427.154726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.154726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.154726 (E_RNA) where: Base-Base interactions energy: -292.755 where: short stacking energy: -142.351 Base-Backbone interact. energy: -0.157 local terms energy: -134.242929 where: bonds (distance) C4'-P energy: -16.945 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -34.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -349.308379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.308379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.308379 (E_RNA) where: Base-Base interactions energy: -221.281 where: short stacking energy: -101.519 Base-Backbone interact. energy: -0.124 local terms energy: -127.902937 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -29.378 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -19.912 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: 9, replica: 10 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -262.950925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.950925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.950925 (E_RNA) where: Base-Base interactions energy: -168.289 where: short stacking energy: -77.045 Base-Backbone interact. energy: 1.148 local terms energy: -95.810229 where: bonds (distance) C4'-P energy: -17.008 bonds (distance) P-C4' energy: -24.725 flat angles C4'-P-C4' energy: -21.512 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -12.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -195.286569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.286569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.286569 (E_RNA) where: Base-Base interactions energy: -102.668 where: short stacking energy: -53.486 Base-Backbone interact. energy: -0.923 local terms energy: -91.696430 where: bonds (distance) C4'-P energy: -14.871 bonds (distance) P-C4' energy: -23.955 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -17.250 tors. eta vs tors. theta energy: -11.015 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: 1, replica: 3 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -519.081567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.081567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.081567 (E_RNA) where: Base-Base interactions energy: -354.784 where: short stacking energy: -160.822 Base-Backbone interact. energy: -0.520 local terms energy: -163.777809 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -28.358 flat angles C4'-P-C4' energy: -34.138 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -45.709 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: 459 Temperature: 0.950000 Total energy: -516.680772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.680772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.680772 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.364 local terms energy: -154.505191 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -511.233123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.233123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.233123 (E_RNA) where: Base-Base interactions energy: -353.185 where: short stacking energy: -154.293 Base-Backbone interact. energy: -1.237 local terms energy: -156.810686 where: bonds (distance) C4'-P energy: -25.872 bonds (distance) P-C4' energy: -30.316 flat angles C4'-P-C4' energy: -33.027 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -43.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -495.251837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.251837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.251837 (E_RNA) where: Base-Base interactions energy: -343.992 where: short stacking energy: -161.124 Base-Backbone interact. energy: 0.173 local terms energy: -151.432662 where: bonds (distance) C4'-P energy: -25.350 bonds (distance) P-C4' energy: -19.631 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -28.028 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: 5, replica: 7 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -445.252175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.252175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.252175 (E_RNA) where: Base-Base interactions energy: -303.461 where: short stacking energy: -147.714 Base-Backbone interact. energy: -0.217 local terms energy: -141.573613 where: bonds (distance) C4'-P energy: -26.646 bonds (distance) P-C4' energy: -29.286 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -42.780 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: 4 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -415.177974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.177974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.177974 (E_RNA) where: Base-Base interactions energy: -287.042 where: short stacking energy: -120.286 Base-Backbone interact. energy: -0.501 local terms energy: -127.634364 where: bonds (distance) C4'-P energy: -26.601 bonds (distance) P-C4' energy: -28.779 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -15.452 tors. eta vs tors. theta energy: -26.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -381.501231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.501231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.501231 (E_RNA) where: Base-Base interactions energy: -248.695 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.107 local terms energy: -132.698854 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -21.113 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -16.106 tors. eta vs tors. theta energy: -35.896 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: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -352.177191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.177191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.177191 (E_RNA) where: Base-Base interactions energy: -227.230 where: short stacking energy: -106.128 Base-Backbone interact. energy: 0.266 local terms energy: -125.213868 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -23.287 flat angles C4'-P-C4' energy: -25.152 flat angles P-C4'-P energy: -19.246 tors. eta vs tors. theta energy: -28.573 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: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -259.590689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.590689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.590689 (E_RNA) where: Base-Base interactions energy: -153.182 where: short stacking energy: -73.636 Base-Backbone interact. energy: -1.644 local terms energy: -104.764740 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -11.832 tors. eta vs tors. theta energy: -11.095 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -189.520518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.520518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.520518 (E_RNA) where: Base-Base interactions energy: -97.573 where: short stacking energy: -58.047 Base-Backbone interact. energy: -0.061 local terms energy: -91.885698 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -20.630 flat angles C4'-P-C4' energy: -25.224 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -5.052 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -541.149147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.149147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.149147 (E_RNA) where: Base-Base interactions energy: -375.990 where: short stacking energy: -160.377 Base-Backbone interact. energy: -1.206 local terms energy: -163.952686 where: bonds (distance) C4'-P energy: -32.267 bonds (distance) P-C4' energy: -32.360 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -45.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -520.494983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.494983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.494983 (E_RNA) where: Base-Base interactions energy: -357.473 where: short stacking energy: -152.014 Base-Backbone interact. energy: -0.605 local terms energy: -162.416448 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -32.147 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -39.339 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: 6 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -524.149702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.149702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149702 (E_RNA) where: Base-Base interactions energy: -367.965 where: short stacking energy: -151.955 Base-Backbone interact. energy: -0.396 local terms energy: -155.788684 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -26.199 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -25.156 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -457.863549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.863549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.863549 (E_RNA) where: Base-Base interactions energy: -318.464 where: short stacking energy: -144.313 Base-Backbone interact. energy: -0.489 local terms energy: -138.910526 where: bonds (distance) C4'-P energy: -31.716 bonds (distance) P-C4' energy: -29.193 flat angles C4'-P-C4' energy: -27.135 flat angles P-C4'-P energy: -13.226 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -446.245859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.245859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.245859 (E_RNA) where: Base-Base interactions energy: -310.336 where: short stacking energy: -147.430 Base-Backbone interact. energy: 0.841 local terms energy: -136.751007 where: bonds (distance) C4'-P energy: -19.391 bonds (distance) P-C4' energy: -24.363 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -42.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -412.130254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.130254 (E_RNA) where: Base-Base interactions energy: -279.808 where: short stacking energy: -124.885 Base-Backbone interact. energy: -0.175 local terms energy: -132.147703 where: bonds (distance) C4'-P energy: -18.564 bonds (distance) P-C4' energy: -28.066 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -18.312 tors. eta vs tors. theta energy: -35.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -390.714947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.714947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.714947 (E_RNA) where: Base-Base interactions energy: -260.179 where: short stacking energy: -125.223 Base-Backbone interact. energy: -0.550 local terms energy: -129.986003 where: bonds (distance) C4'-P energy: -21.581 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -28.210 flat angles P-C4'-P energy: -19.123 tors. eta vs tors. theta energy: -32.382 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -335.199064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.199064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.199064 (E_RNA) where: Base-Base interactions energy: -214.835 where: short stacking energy: -100.452 Base-Backbone interact. energy: 0.177 local terms energy: -120.540523 where: bonds (distance) C4'-P energy: -28.638 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -23.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -178.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.481598 (E_RNA) where: Base-Base interactions energy: -88.178 where: short stacking energy: -45.308 Base-Backbone interact. energy: -0.974 local terms energy: -89.329403 where: bonds (distance) C4'-P energy: -19.314 bonds (distance) P-C4' energy: -25.438 flat angles C4'-P-C4' energy: -25.230 flat angles P-C4'-P energy: -16.399 tors. eta vs tors. theta energy: -2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -260.933715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.933715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.933715 (E_RNA) where: Base-Base interactions energy: -156.983 where: short stacking energy: -77.446 Base-Backbone interact. energy: 0.843 local terms energy: -104.793043 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -30.187 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -15.447 tors. eta vs tors. theta energy: -9.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -535.650928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.650928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.650928 (E_RNA) where: Base-Base interactions energy: -372.669 where: short stacking energy: -161.767 Base-Backbone interact. energy: -1.788 local terms energy: -161.194847 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -25.855 tors. eta vs tors. theta energy: -44.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -519.589919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.589919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589919 (E_RNA) where: Base-Base interactions energy: -365.738 where: short stacking energy: -152.895 Base-Backbone interact. energy: -0.611 local terms energy: -153.240463 where: bonds (distance) C4'-P energy: -30.017 bonds (distance) P-C4' energy: -28.492 flat angles C4'-P-C4' energy: -34.428 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -42.107 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -515.425035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.425035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.425035 (E_RNA) where: Base-Base interactions energy: -354.732 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.279 local terms energy: -160.414588 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -25.429 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: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -468.185518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.185518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.185518 (E_RNA) where: Base-Base interactions energy: -333.415 where: short stacking energy: -153.129 Base-Backbone interact. energy: -0.356 local terms energy: -134.414419 where: bonds (distance) C4'-P energy: -18.036 bonds (distance) P-C4' energy: -22.138 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -19.976 tors. eta vs tors. theta energy: -44.881 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: 7 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -460.772457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.772457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.772457 (E_RNA) where: Base-Base interactions energy: -301.494 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.165 local terms energy: -159.113463 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.569 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -412.878940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.878940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.878940 (E_RNA) where: Base-Base interactions energy: -278.549 where: short stacking energy: -120.455 Base-Backbone interact. energy: -0.069 local terms energy: -134.261274 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -24.644 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -15.197 tors. eta vs tors. theta energy: -35.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -410.551302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.551302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.551302 (E_RNA) where: Base-Base interactions energy: -264.098 where: short stacking energy: -126.435 Base-Backbone interact. energy: -0.375 local terms energy: -146.078955 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -31.566 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -37.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -343.052224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.052224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.052224 (E_RNA) where: Base-Base interactions energy: -216.593 where: short stacking energy: -113.740 Base-Backbone interact. energy: -0.172 local terms energy: -126.287611 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -28.400 flat angles P-C4'-P energy: -13.270 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: 9, replica: 9 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -189.980498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.980498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.980498 (E_RNA) where: Base-Base interactions energy: -97.884 where: short stacking energy: -62.745 Base-Backbone interact. energy: -0.525 local terms energy: -91.571579 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.605 flat angles C4'-P-C4' energy: -26.645 flat angles P-C4'-P energy: -10.316 tors. eta vs tors. theta energy: -7.115 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: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -245.240187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.240187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.240187 (E_RNA) where: Base-Base interactions energy: -133.055 where: short stacking energy: -72.751 Base-Backbone interact. energy: -0.238 local terms energy: -111.947368 where: bonds (distance) C4'-P energy: -22.093 bonds (distance) P-C4' energy: -18.375 flat angles C4'-P-C4' energy: -28.225 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -22.158 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -525.592556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.592556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.592556 (E_RNA) where: Base-Base interactions energy: -372.976 where: short stacking energy: -154.657 Base-Backbone interact. energy: -1.024 local terms energy: -151.592887 where: bonds (distance) C4'-P energy: -29.911 bonds (distance) P-C4' energy: -26.564 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -43.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -521.595745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.595745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.595745 (E_RNA) where: Base-Base interactions energy: -364.644 where: short stacking energy: -152.423 Base-Backbone interact. energy: -0.152 local terms energy: -156.799684 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -30.546 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -46.353 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: 462 Temperature: 1.000000 Total energy: -512.727515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.727515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.727515 (E_RNA) where: Base-Base interactions energy: -358.655 where: short stacking energy: -152.160 Base-Backbone interact. energy: -0.474 local terms energy: -153.598083 where: bonds (distance) C4'-P energy: -27.045 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -25.904 tors. eta vs tors. theta energy: -45.006 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -483.712670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.712670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.712670 (E_RNA) where: Base-Base interactions energy: -341.882 where: short stacking energy: -165.638 Base-Backbone interact. energy: -0.749 local terms energy: -141.081449 where: bonds (distance) C4'-P energy: -17.435 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -15.996 tors. eta vs tors. theta energy: -46.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -476.578397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.578397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.578397 (E_RNA) where: Base-Base interactions energy: -314.364 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.212 local terms energy: -162.002183 where: bonds (distance) C4'-P energy: -24.956 bonds (distance) P-C4' energy: -31.798 flat angles C4'-P-C4' energy: -33.447 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -412.608256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.608256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.608256 (E_RNA) where: Base-Base interactions energy: -271.507 where: short stacking energy: -124.114 Base-Backbone interact. energy: -1.836 local terms energy: -139.265213 where: bonds (distance) C4'-P energy: -31.485 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -28.512 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -386.549440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.549440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.549440 (E_RNA) where: Base-Base interactions energy: -250.776 where: short stacking energy: -118.253 Base-Backbone interact. energy: -0.132 local terms energy: -135.641271 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -21.144 tors. eta vs tors. theta energy: -35.665 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -335.352515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.352515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.352515 (E_RNA) where: Base-Base interactions energy: -208.762 where: short stacking energy: -114.600 Base-Backbone interact. energy: 0.117 local terms energy: -126.706946 where: bonds (distance) C4'-P energy: -30.937 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -25.323 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -24.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -200.305779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.305779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.305779 (E_RNA) where: Base-Base interactions energy: -108.647 where: short stacking energy: -48.266 Base-Backbone interact. energy: -1.984 local terms energy: -89.673842 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -30.205 flat angles C4'-P-C4' energy: -13.903 flat angles P-C4'-P energy: -16.808 tors. eta vs tors. theta energy: -3.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -151.512924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.512924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.512924 (E_RNA) where: Base-Base interactions energy: -60.271 where: short stacking energy: -40.063 Base-Backbone interact. energy: -0.103 local terms energy: -91.138374 where: bonds (distance) C4'-P energy: -21.123 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -25.606 flat angles P-C4'-P energy: -13.921 tors. eta vs tors. theta energy: -3.868 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -528.832461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.832461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.832461 (E_RNA) where: Base-Base interactions energy: -364.910 where: short stacking energy: -159.258 Base-Backbone interact. energy: -0.402 local terms energy: -163.520280 where: bonds (distance) C4'-P energy: -30.107 bonds (distance) P-C4' energy: -32.506 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -24.812 tors. eta vs tors. theta energy: -43.096 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -514.657425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.657425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.657425 (E_RNA) where: Base-Base interactions energy: -360.642 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.549 local terms energy: -153.466559 where: bonds (distance) C4'-P energy: -26.775 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -45.591 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -511.809389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.809389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.809389 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -147.466 Base-Backbone interact. energy: -0.627 local terms energy: -152.283344 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -26.371 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -17.374 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: 4, replica: 7 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -452.429519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.429519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.429519 (E_RNA) where: Base-Base interactions energy: -311.481 where: short stacking energy: -151.769 Base-Backbone interact. energy: -0.020 local terms energy: -140.928137 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -18.003 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.035 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: 5, replica: 1 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -474.533559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.533559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.533559 (E_RNA) where: Base-Base interactions energy: -326.748 where: short stacking energy: -149.164 Base-Backbone interact. energy: -0.606 local terms energy: -147.179558 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -32.688 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -38.742 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: 8 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -397.306803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.306803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.306803 (E_RNA) where: Base-Base interactions energy: -254.247 where: short stacking energy: -122.427 Base-Backbone interact. energy: -0.089 local terms energy: -142.970640 where: bonds (distance) C4'-P energy: -29.176 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -19.166 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: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -402.260404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.260404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.260404 (E_RNA) where: Base-Base interactions energy: -278.022 where: short stacking energy: -122.522 Base-Backbone interact. energy: 0.468 local terms energy: -124.706640 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -22.893 flat angles C4'-P-C4' energy: -28.729 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -28.181 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: 5 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -329.719551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.719551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.719551 (E_RNA) where: Base-Base interactions energy: -207.346 where: short stacking energy: -99.288 Base-Backbone interact. energy: -0.589 local terms energy: -121.785439 where: bonds (distance) C4'-P energy: -23.948 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -22.817 flat angles P-C4'-P energy: -19.317 tors. eta vs tors. theta energy: -25.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -183.497280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.497280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.497280 (E_RNA) where: Base-Base interactions energy: -91.418 where: short stacking energy: -57.378 Base-Backbone interact. energy: -0.242 local terms energy: -91.836977 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -16.724 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -0.760 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: 10, replica: 9 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -160.711620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -160.711620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -160.711620 (E_RNA) where: Base-Base interactions energy: -76.592 where: short stacking energy: -48.507 Base-Backbone interact. energy: 1.573 local terms energy: -85.692100 where: bonds (distance) C4'-P energy: -16.105 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -26.282 flat angles P-C4'-P energy: -12.450 tors. eta vs tors. theta energy: -7.486 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: 2 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -531.307363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.307363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.307363 (E_RNA) where: Base-Base interactions energy: -369.623 where: short stacking energy: -161.559 Base-Backbone interact. energy: -0.674 local terms energy: -161.009812 where: bonds (distance) C4'-P energy: -32.035 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -23.538 tors. eta vs tors. theta energy: -43.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -526.184735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.184735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.184735 (E_RNA) where: Base-Base interactions energy: -360.202 where: short stacking energy: -155.803 Base-Backbone interact. energy: -1.643 local terms energy: -164.340631 where: bonds (distance) C4'-P energy: -34.301 bonds (distance) P-C4' energy: -30.675 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -45.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -510.834304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.834304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.834304 (E_RNA) where: Base-Base interactions energy: -354.482 where: short stacking energy: -152.141 Base-Backbone interact. energy: -0.943 local terms energy: -155.409434 where: bonds (distance) C4'-P energy: -32.128 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -32.563 flat angles P-C4'-P energy: -20.850 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -462.520557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.520557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.520557 (E_RNA) where: Base-Base interactions energy: -315.134 where: short stacking energy: -148.662 Base-Backbone interact. energy: -0.039 local terms energy: -147.348236 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -30.604 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -18.557 tors. eta vs tors. theta energy: -39.160 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: 1 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -466.823316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.823316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.823316 (E_RNA) where: Base-Base interactions energy: -321.978 where: short stacking energy: -154.461 Base-Backbone interact. energy: -0.466 local terms energy: -144.379250 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -40.720 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: 8 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -396.508776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.508776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.508776 (E_RNA) where: Base-Base interactions energy: -268.586 where: short stacking energy: -125.288 Base-Backbone interact. energy: -0.587 local terms energy: -127.335882 where: bonds (distance) C4'-P energy: -32.678 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -12.257 tors. eta vs tors. theta energy: -31.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -386.675222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.675222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.675222 (E_RNA) where: Base-Base interactions energy: -266.170 where: short stacking energy: -124.647 Base-Backbone interact. energy: -0.338 local terms energy: -120.167280 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -12.564 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: 8, replica: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -334.509000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.509000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.509000 (E_RNA) where: Base-Base interactions energy: -209.579 where: short stacking energy: -107.014 Base-Backbone interact. energy: -0.438 local terms energy: -124.491979 where: bonds (distance) C4'-P energy: -22.814 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.443 tors. eta vs tors. theta energy: -28.983 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: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -225.021887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.021887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.021887 (E_RNA) where: Base-Base interactions energy: -131.803 where: short stacking energy: -69.998 Base-Backbone interact. energy: -0.248 local terms energy: -92.971350 where: bonds (distance) C4'-P energy: -21.333 bonds (distance) P-C4' energy: -24.783 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -16.377 tors. eta vs tors. theta energy: -4.538 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: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -141.879480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.879480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.879480 (E_RNA) where: Base-Base interactions energy: -59.044 where: short stacking energy: -54.522 Base-Backbone interact. energy: -0.479 local terms energy: -82.356345 where: bonds (distance) C4'-P energy: -23.434 bonds (distance) P-C4' energy: -23.605 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -6.772 tors. eta vs tors. theta energy: -1.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -532.638852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.638852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.638852 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -162.052 Base-Backbone interact. energy: -0.762 local terms energy: -154.644545 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -29.614 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -47.233 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: 2, replica: 6 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -519.424421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.424421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.424421 (E_RNA) where: Base-Base interactions energy: -368.600 where: short stacking energy: -153.034 Base-Backbone interact. energy: -1.527 local terms energy: -149.297601 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -30.971 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -21.562 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: 3, replica: 3 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -497.891570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.891570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.891570 (E_RNA) where: Base-Base interactions energy: -341.690 where: short stacking energy: -153.408 Base-Backbone interact. energy: -0.212 local terms energy: -155.989924 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -27.997 flat angles C4'-P-C4' energy: -33.968 flat angles P-C4'-P energy: -23.210 tors. eta vs tors. theta energy: -47.636 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: 1 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -493.682308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.682308 (E_RNA) where: Base-Base interactions energy: -336.885 where: short stacking energy: -160.535 Base-Backbone interact. energy: 2.263 local terms energy: -159.059708 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -31.878 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -45.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -463.853923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.853923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.853923 (E_RNA) where: Base-Base interactions energy: -311.180 where: short stacking energy: -148.956 Base-Backbone interact. energy: -0.281 local terms energy: -152.392729 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -43.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -402.347894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.347894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.347894 (E_RNA) where: Base-Base interactions energy: -261.925 where: short stacking energy: -117.042 Base-Backbone interact. energy: -1.354 local terms energy: -139.068661 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -28.377 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: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -388.902776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.902776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.902776 (E_RNA) where: Base-Base interactions energy: -263.704 where: short stacking energy: -119.068 Base-Backbone interact. energy: -0.246 local terms energy: -124.953071 where: bonds (distance) C4'-P energy: -17.270 bonds (distance) P-C4' energy: -31.614 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -31.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -367.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.308527 (E_RNA) where: Base-Base interactions energy: -247.242 where: short stacking energy: -104.056 Base-Backbone interact. energy: 0.623 local terms energy: -120.688916 where: bonds (distance) C4'-P energy: -29.619 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -23.502 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: 9, replica: 9 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -240.605084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.605084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.605084 (E_RNA) where: Base-Base interactions energy: -127.682 where: short stacking energy: -80.642 Base-Backbone interact. energy: -0.522 local terms energy: -112.401087 where: bonds (distance) C4'-P energy: -25.136 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -17.732 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: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -159.325255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -159.325255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -159.325255 (E_RNA) where: Base-Base interactions energy: -67.791 where: short stacking energy: -55.925 Base-Backbone interact. energy: 0.032 local terms energy: -91.566265 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -27.630 flat angles C4'-P-C4' energy: -20.643 flat angles P-C4'-P energy: -14.505 tors. eta vs tors. theta energy: -0.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -542.919647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.919647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.919647 (E_RNA) where: Base-Base interactions energy: -391.321 where: short stacking energy: -160.834 Base-Backbone interact. energy: -1.055 local terms energy: -150.543718 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -25.662 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -24.343 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: 2, replica: 2 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -526.501882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.501882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.501882 (E_RNA) where: Base-Base interactions energy: -370.841 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.427 local terms energy: -155.233716 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -25.760 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: 3, replica: 3 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -508.360106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.360106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.360106 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -139.658 Base-Backbone interact. energy: -0.513 local terms energy: -145.167774 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -29.472 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -35.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -482.660391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.660391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.660391 (E_RNA) where: Base-Base interactions energy: -341.117 where: short stacking energy: -163.666 Base-Backbone interact. energy: -0.900 local terms energy: -140.642876 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -23.126 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -21.259 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: 7 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -454.792944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.792944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.792944 (E_RNA) where: Base-Base interactions energy: -310.541 where: short stacking energy: -155.405 Base-Backbone interact. energy: -0.421 local terms energy: -143.830780 where: bonds (distance) C4'-P energy: -28.253 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -21.004 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: 6, replica: 4 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -407.993368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.993368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.993368 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -127.212 Base-Backbone interact. energy: -0.111 local terms energy: -136.949160 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -27.359 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -32.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -376.130302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.130302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.130302 (E_RNA) where: Base-Base interactions energy: -255.739 where: short stacking energy: -117.851 Base-Backbone interact. energy: -0.544 local terms energy: -119.847332 where: bonds (distance) C4'-P energy: -25.199 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -21.988 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -28.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -326.753359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.753359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.753359 (E_RNA) where: Base-Base interactions energy: -203.149 where: short stacking energy: -103.279 Base-Backbone interact. energy: -0.595 local terms energy: -123.009381 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -29.776 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -29.181 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: 9 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -272.462237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.462237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.462237 (E_RNA) where: Base-Base interactions energy: -167.704 where: short stacking energy: -85.193 Base-Backbone interact. energy: -1.245 local terms energy: -103.513690 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -17.416 flat angles C4'-P-C4' energy: -23.969 flat angles P-C4'-P energy: -13.855 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: 10, replica: 10 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -141.015697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.015697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.015697 (E_RNA) where: Base-Base interactions energy: -49.487 where: short stacking energy: -43.174 Base-Backbone interact. energy: 0.286 local terms energy: -91.814811 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -15.278 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -5.341 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: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -529.650924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.650924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.650924 (E_RNA) where: Base-Base interactions energy: -378.727 where: short stacking energy: -162.571 Base-Backbone interact. energy: -0.447 local terms energy: -150.476376 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -30.337 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -45.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -514.251875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.251875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.251875 (E_RNA) where: Base-Base interactions energy: -360.440 where: short stacking energy: -159.028 Base-Backbone interact. energy: -0.390 local terms energy: -153.421867 where: bonds (distance) C4'-P energy: -30.108 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -31.638 flat angles P-C4'-P energy: -26.546 tors. eta vs tors. theta energy: -40.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -494.298778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.298778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.298778 (E_RNA) where: Base-Base interactions energy: -356.375 where: short stacking energy: -137.498 Base-Backbone interact. energy: -0.492 local terms energy: -137.431457 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -24.828 flat angles C4'-P-C4' energy: -31.550 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -36.185 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -505.890009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.890009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.890009 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -160.484 Base-Backbone interact. energy: -0.686 local terms energy: -153.693916 where: bonds (distance) C4'-P energy: -21.656 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -33.576 flat angles P-C4'-P energy: -25.355 tors. eta vs tors. theta energy: -45.829 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -439.527404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.527404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.527404 (E_RNA) where: Base-Base interactions energy: -290.287 where: short stacking energy: -139.718 Base-Backbone interact. energy: -0.060 local terms energy: -149.180481 where: bonds (distance) C4'-P energy: -25.089 bonds (distance) P-C4' energy: -29.388 flat angles C4'-P-C4' energy: -32.474 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -405.300724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.300724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.300724 (E_RNA) where: Base-Base interactions energy: -254.085 where: short stacking energy: -131.799 Base-Backbone interact. energy: -0.168 local terms energy: -151.048711 where: bonds (distance) C4'-P energy: -33.949 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -16.366 tors. eta vs tors. theta energy: -41.044 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -399.265937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.265937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.265937 (E_RNA) where: Base-Base interactions energy: -266.749 where: short stacking energy: -120.879 Base-Backbone interact. energy: -2.301 local terms energy: -130.216096 where: bonds (distance) C4'-P energy: -25.045 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -29.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -349.967292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.967292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.967292 (E_RNA) where: Base-Base interactions energy: -220.780 where: short stacking energy: -96.966 Base-Backbone interact. energy: -0.334 local terms energy: -128.853454 where: bonds (distance) C4'-P energy: -27.810 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -29.615 flat angles P-C4'-P energy: -17.073 tors. eta vs tors. theta energy: -26.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -248.715340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.715340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.715340 (E_RNA) where: Base-Base interactions energy: -148.755 where: short stacking energy: -81.304 Base-Backbone interact. energy: 0.678 local terms energy: -100.638604 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -22.174 flat angles C4'-P-C4' energy: -24.039 flat angles P-C4'-P energy: -14.276 tors. eta vs tors. theta energy: -14.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -143.644564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.644564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.644564 (E_RNA) where: Base-Base interactions energy: -50.750 where: short stacking energy: -40.833 Base-Backbone interact. energy: 0.345 local terms energy: -93.239848 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -22.086 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -3.625 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -530.457373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.457373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.457373 (E_RNA) where: Base-Base interactions energy: -371.868 where: short stacking energy: -161.708 Base-Backbone interact. energy: -0.191 local terms energy: -158.398159 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.944 flat angles C4'-P-C4' energy: -33.478 flat angles P-C4'-P energy: -23.714 tors. eta vs tors. theta energy: -44.649 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -518.227205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.227205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.227205 (E_RNA) where: Base-Base interactions energy: -372.569 where: short stacking energy: -160.573 Base-Backbone interact. energy: -1.211 local terms energy: -144.447084 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -20.011 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -43.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -506.519680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.519680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.519680 (E_RNA) where: Base-Base interactions energy: -347.542 where: short stacking energy: -165.724 Base-Backbone interact. energy: 3.201 local terms energy: -162.178454 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -35.120 flat angles P-C4'-P energy: -24.772 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -472.143208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.143208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.143208 (E_RNA) where: Base-Base interactions energy: -336.021 where: short stacking energy: -141.153 Base-Backbone interact. energy: -1.022 local terms energy: -135.100269 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -32.808 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: 8 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -423.204692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.204692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.204692 (E_RNA) where: Base-Base interactions energy: -295.350 where: short stacking energy: -144.081 Base-Backbone interact. energy: -1.612 local terms energy: -126.241900 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -18.997 flat angles C4'-P-C4' energy: -26.263 flat angles P-C4'-P energy: -15.195 tors. eta vs tors. theta energy: -39.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -436.389770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.389770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.389770 (E_RNA) where: Base-Base interactions energy: -300.968 where: short stacking energy: -141.905 Base-Backbone interact. energy: 1.315 local terms energy: -136.736742 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.189 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -40.608 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -438.602229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.602229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.602229 (E_RNA) where: Base-Base interactions energy: -293.215 where: short stacking energy: -138.750 Base-Backbone interact. energy: -0.552 local terms energy: -144.835542 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -20.072 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: 8, replica: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -344.225455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.225455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.225455 (E_RNA) where: Base-Base interactions energy: -218.904 where: short stacking energy: -108.385 Base-Backbone interact. energy: 1.423 local terms energy: -126.744686 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -25.421 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -27.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -248.867187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.867187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.867187 (E_RNA) where: Base-Base interactions energy: -135.223 where: short stacking energy: -62.424 Base-Backbone interact. energy: -1.148 local terms energy: -112.496425 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -23.129 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -14.193 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -142.942279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -142.942279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -142.942279 (E_RNA) where: Base-Base interactions energy: -47.400 where: short stacking energy: -33.602 Base-Backbone interact. energy: 0.085 local terms energy: -95.627770 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -21.355 flat angles P-C4'-P energy: -12.359 tors. eta vs tors. theta energy: -6.342 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -531.820837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.820837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.820837 (E_RNA) where: Base-Base interactions energy: -367.972 where: short stacking energy: -167.046 Base-Backbone interact. energy: -0.293 local terms energy: -163.556656 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.323 flat angles P-C4'-P energy: -24.526 tors. eta vs tors. theta energy: -46.670 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: 6 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -517.885742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.885742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.885742 (E_RNA) where: Base-Base interactions energy: -357.237 where: short stacking energy: -153.010 Base-Backbone interact. energy: -0.040 local terms energy: -160.608833 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -27.867 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -41.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -501.090382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.090382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.090382 (E_RNA) where: Base-Base interactions energy: -341.921 where: short stacking energy: -165.953 Base-Backbone interact. energy: 0.588 local terms energy: -159.757222 where: bonds (distance) C4'-P energy: -29.838 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -22.628 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: 4, replica: 3 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -453.189781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.189781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.189781 (E_RNA) where: Base-Base interactions energy: -325.132 where: short stacking energy: -139.883 Base-Backbone interact. energy: -0.481 local terms energy: -127.576727 where: bonds (distance) C4'-P energy: -29.291 bonds (distance) P-C4' energy: -21.888 flat angles C4'-P-C4' energy: -29.145 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -28.822 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -401.312626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.312626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.312626 (E_RNA) where: Base-Base interactions energy: -275.741 where: short stacking energy: -127.726 Base-Backbone interact. energy: -0.428 local terms energy: -125.142694 where: bonds (distance) C4'-P energy: -24.111 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -24.632 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -405.911118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.911118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.911118 (E_RNA) where: Base-Base interactions energy: -274.808 where: short stacking energy: -120.953 Base-Backbone interact. energy: -0.902 local terms energy: -130.201531 where: bonds (distance) C4'-P energy: -22.789 bonds (distance) P-C4' energy: -28.210 flat angles C4'-P-C4' energy: -29.276 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -33.221 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -443.246485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.246485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.246485 (E_RNA) where: Base-Base interactions energy: -301.574 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.082 local terms energy: -141.590196 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -22.631 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -21.944 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: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -339.724746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.724746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.724746 (E_RNA) where: Base-Base interactions energy: -217.546 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.794 local terms energy: -121.383857 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -29.134 flat angles C4'-P-C4' energy: -25.461 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -29.340 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: 9 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -261.784409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.784409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.784409 (E_RNA) where: Base-Base interactions energy: -157.667 where: short stacking energy: -82.102 Base-Backbone interact. energy: -0.250 local terms energy: -103.867711 where: bonds (distance) C4'-P energy: -21.899 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -23.757 flat angles P-C4'-P energy: -10.127 tors. eta vs tors. theta energy: -19.855 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: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -148.208505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.208505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.208505 (E_RNA) where: Base-Base interactions energy: -52.468 where: short stacking energy: -51.551 Base-Backbone interact. energy: 0.260 local terms energy: -96.000808 where: bonds (distance) C4'-P energy: -20.366 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -19.764 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -7.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -534.044628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.044628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.044628 (E_RNA) where: Base-Base interactions energy: -370.792 where: short stacking energy: -161.230 Base-Backbone interact. energy: -0.172 local terms energy: -163.080365 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -36.408 flat angles P-C4'-P energy: -21.887 tors. eta vs tors. theta energy: -48.167 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: 2, replica: 6 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -517.881051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.881051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.881051 (E_RNA) where: Base-Base interactions energy: -365.231 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.122 local terms energy: -152.528522 where: bonds (distance) C4'-P energy: -28.969 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -30.425 flat angles P-C4'-P energy: -17.459 tors. eta vs tors. theta energy: -46.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -498.342152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.342152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.342152 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.561 local terms energy: -150.885136 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.942 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -45.325 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: 3 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -493.876324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.876324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.876324 (E_RNA) where: Base-Base interactions energy: -349.800 where: short stacking energy: -139.207 Base-Backbone interact. energy: -1.167 local terms energy: -142.909486 where: bonds (distance) C4'-P energy: -26.878 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -23.104 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -445.969171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.969171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.969171 (E_RNA) where: Base-Base interactions energy: -311.299 where: short stacking energy: -123.302 Base-Backbone interact. energy: -0.918 local terms energy: -133.751956 where: bonds (distance) C4'-P energy: -25.522 bonds (distance) P-C4' energy: -25.267 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -15.307 tors. eta vs tors. theta energy: -35.496 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -389.426778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.426778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.426778 (E_RNA) where: Base-Base interactions energy: -261.762 where: short stacking energy: -116.552 Base-Backbone interact. energy: -0.214 local terms energy: -127.450327 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -28.907 flat angles C4'-P-C4' energy: -33.594 flat angles P-C4'-P energy: -11.022 tors. eta vs tors. theta energy: -30.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -425.495414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.495414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.495414 (E_RNA) where: Base-Base interactions energy: -298.499 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.318 local terms energy: -126.678577 where: bonds (distance) C4'-P energy: -22.142 bonds (distance) P-C4' energy: -23.843 flat angles C4'-P-C4' energy: -22.937 flat angles P-C4'-P energy: -16.529 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -340.909754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.909754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.909754 (E_RNA) where: Base-Base interactions energy: -230.782 where: short stacking energy: -109.302 Base-Backbone interact. energy: -0.405 local terms energy: -109.722238 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -19.457 flat angles C4'-P-C4' energy: -21.447 flat angles P-C4'-P energy: -16.916 tors. eta vs tors. theta energy: -24.705 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: 470 Temperature: 1.300000 Total energy: -262.205937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.205937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.205937 (E_RNA) where: Base-Base interactions energy: -159.084 where: short stacking energy: -86.797 Base-Backbone interact. energy: -0.340 local terms energy: -102.782173 where: bonds (distance) C4'-P energy: -19.927 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -7.912 tors. eta vs tors. theta energy: -20.728 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: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -146.554299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -146.554299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -146.554299 (E_RNA) where: Base-Base interactions energy: -59.975 where: short stacking energy: -52.943 Base-Backbone interact. energy: -0.732 local terms energy: -85.847626 where: bonds (distance) C4'-P energy: -23.797 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: 3.196 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -533.979709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.979709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.979709 (E_RNA) where: Base-Base interactions energy: -372.769 where: short stacking energy: -159.037 Base-Backbone interact. energy: -0.577 local terms energy: -160.633075 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -30.927 flat angles C4'-P-C4' energy: -33.581 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -44.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -521.072777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.072777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.072777 (E_RNA) where: Base-Base interactions energy: -355.419 where: short stacking energy: -151.485 Base-Backbone interact. energy: -1.208 local terms energy: -164.445068 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -32.228 flat angles C4'-P-C4' energy: -35.093 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -45.429 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: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -497.964133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.964133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.964133 (E_RNA) where: Base-Base interactions energy: -335.954 where: short stacking energy: -158.881 Base-Backbone interact. energy: -0.488 local terms energy: -161.521405 where: bonds (distance) C4'-P energy: -30.012 bonds (distance) P-C4' energy: -31.840 flat angles C4'-P-C4' energy: -29.745 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -47.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -498.053906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.053906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.053906 (E_RNA) where: Base-Base interactions energy: -361.320 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.570 local terms energy: -136.163913 where: bonds (distance) C4'-P energy: -21.563 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -28.405 flat angles P-C4'-P energy: -18.874 tors. eta vs tors. theta energy: -37.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -442.410269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.410269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.410269 (E_RNA) where: Base-Base interactions energy: -299.152 where: short stacking energy: -127.907 Base-Backbone interact. energy: -0.362 local terms energy: -142.896318 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -32.889 flat angles C4'-P-C4' energy: -31.905 flat angles P-C4'-P energy: -11.690 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -448.281769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.281769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.281769 (E_RNA) where: Base-Base interactions energy: -301.722 where: short stacking energy: -143.633 Base-Backbone interact. energy: -0.041 local terms energy: -146.518939 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -20.457 tors. eta vs tors. theta energy: -40.017 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: 7, replica: 8 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -398.508748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.508748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.508748 (E_RNA) where: Base-Base interactions energy: -261.889 where: short stacking energy: -121.965 Base-Backbone interact. energy: 1.700 local terms energy: -138.320178 where: bonds (distance) C4'-P energy: -23.851 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -21.263 tors. eta vs tors. theta energy: -38.856 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: 5 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -326.090345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.090345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.090345 (E_RNA) where: Base-Base interactions energy: -218.188 where: short stacking energy: -109.897 Base-Backbone interact. energy: 1.379 local terms energy: -109.281404 where: bonds (distance) C4'-P energy: -26.011 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -22.169 flat angles P-C4'-P energy: -14.822 tors. eta vs tors. theta energy: -17.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -261.147735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.147735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.147735 (E_RNA) where: Base-Base interactions energy: -150.703 where: short stacking energy: -80.697 Base-Backbone interact. energy: -0.170 local terms energy: -110.274776 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -17.556 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -17.284 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -168.956917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -168.956917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -168.956917 (E_RNA) where: Base-Base interactions energy: -71.349 where: short stacking energy: -54.003 Base-Backbone interact. energy: -1.651 local terms energy: -95.957379 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -1.941 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: 2 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -524.122809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.122809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.122809 (E_RNA) where: Base-Base interactions energy: -376.055 where: short stacking energy: -157.354 Base-Backbone interact. energy: -0.166 local terms energy: -147.902450 where: bonds (distance) C4'-P energy: -21.505 bonds (distance) P-C4' energy: -31.287 flat angles C4'-P-C4' energy: -28.979 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -45.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -523.184364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.184364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.184364 (E_RNA) where: Base-Base interactions energy: -365.878 where: short stacking energy: -155.274 Base-Backbone interact. energy: -0.307 local terms energy: -156.999096 where: bonds (distance) C4'-P energy: -28.826 bonds (distance) P-C4' energy: -34.304 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -23.333 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: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -507.483870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.483870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.483870 (E_RNA) where: Base-Base interactions energy: -348.920 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.566 local terms energy: -157.997268 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -32.894 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -21.624 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: 4, replica: 3 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -486.012392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.012392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.012392 (E_RNA) where: Base-Base interactions energy: -327.923 where: short stacking energy: -138.351 Base-Backbone interact. energy: -1.070 local terms energy: -157.019188 where: bonds (distance) C4'-P energy: -25.148 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -438.121250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.121250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.121250 (E_RNA) where: Base-Base interactions energy: -318.564 where: short stacking energy: -139.799 Base-Backbone interact. energy: -0.967 local terms energy: -118.589572 where: bonds (distance) C4'-P energy: -17.163 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -29.712 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -31.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -444.094623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.094623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.094623 (E_RNA) where: Base-Base interactions energy: -301.070 where: short stacking energy: -142.192 Base-Backbone interact. energy: -0.175 local terms energy: -142.850004 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -24.242 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -40.808 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -355.974420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.974420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.974420 (E_RNA) where: Base-Base interactions energy: -229.420 where: short stacking energy: -110.729 Base-Backbone interact. energy: 2.230 local terms energy: -128.783999 where: bonds (distance) C4'-P energy: -23.398 bonds (distance) P-C4' energy: -27.958 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -19.507 tors. eta vs tors. theta energy: -25.109 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: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -359.977709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.977709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.977709 (E_RNA) where: Base-Base interactions energy: -237.042 where: short stacking energy: -117.121 Base-Backbone interact. energy: 0.221 local terms energy: -123.156885 where: bonds (distance) C4'-P energy: -22.306 bonds (distance) P-C4' energy: -24.362 flat angles C4'-P-C4' energy: -24.369 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -31.839 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: 9 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -254.778073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.778073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.778073 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -78.129 Base-Backbone interact. energy: 0.513 local terms energy: -106.100761 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -31.406 flat angles C4'-P-C4' energy: -25.952 flat angles P-C4'-P energy: -12.650 tors. eta vs tors. theta energy: -16.293 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -153.387407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -153.387407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -153.387407 (E_RNA) where: Base-Base interactions energy: -77.812 where: short stacking energy: -52.282 Base-Backbone interact. energy: -0.452 local terms energy: -75.123534 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -22.433 flat angles C4'-P-C4' energy: -18.915 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -4.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -529.177226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.177226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.177226 (E_RNA) where: Base-Base interactions energy: -368.683 where: short stacking energy: -151.429 Base-Backbone interact. energy: 2.031 local terms energy: -162.525052 where: bonds (distance) C4'-P energy: -31.676 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.558 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: 2, replica: 1 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -505.572756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.572756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.572756 (E_RNA) where: Base-Base interactions energy: -343.710 where: short stacking energy: -167.671 Base-Backbone interact. energy: -0.194 local terms energy: -161.668591 where: bonds (distance) C4'-P energy: -30.091 bonds (distance) P-C4' energy: -27.166 flat angles C4'-P-C4' energy: -35.476 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -47.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -515.427199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.427199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.427199 (E_RNA) where: Base-Base interactions energy: -359.453 where: short stacking energy: -153.892 Base-Backbone interact. energy: -0.919 local terms energy: -155.054674 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -30.415 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -25.286 tors. eta vs tors. theta energy: -43.457 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -488.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.473781 (E_RNA) where: Base-Base interactions energy: -340.987 where: short stacking energy: -146.882 Base-Backbone interact. energy: -1.367 local terms energy: -146.120209 where: bonds (distance) C4'-P energy: -25.408 bonds (distance) P-C4' energy: -27.064 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -18.992 tors. eta vs tors. theta energy: -41.286 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: 4 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -435.542176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.542176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.542176 (E_RNA) where: Base-Base interactions energy: -292.619 where: short stacking energy: -126.272 Base-Backbone interact. energy: 0.624 local terms energy: -143.547306 where: bonds (distance) C4'-P energy: -22.358 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -34.958 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -34.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -446.137972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.137972 (E_RNA) where: Base-Base interactions energy: -319.578 where: short stacking energy: -162.097 Base-Backbone interact. energy: -0.011 local terms energy: -126.548961 where: bonds (distance) C4'-P energy: -13.801 bonds (distance) P-C4' energy: -24.852 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -14.967 tors. eta vs tors. theta energy: -43.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -354.084240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.084240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.084240 (E_RNA) where: Base-Base interactions energy: -237.147 where: short stacking energy: -115.298 Base-Backbone interact. energy: 1.167 local terms energy: -118.104332 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -29.439 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -32.676 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -281.900485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.900485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.900485 (E_RNA) where: Base-Base interactions energy: -163.906 where: short stacking energy: -96.184 Base-Backbone interact. energy: -0.116 local terms energy: -117.878156 where: bonds (distance) C4'-P energy: -27.673 bonds (distance) P-C4' energy: -29.979 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -15.500 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: 9, replica: 8 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -349.942824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.942824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.942824 (E_RNA) where: Base-Base interactions energy: -223.192 where: short stacking energy: -94.352 Base-Backbone interact. energy: -1.238 local terms energy: -125.513072 where: bonds (distance) C4'-P energy: -19.443 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -16.883 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -148.397482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -148.397482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -148.397482 (E_RNA) where: Base-Base interactions energy: -56.277 where: short stacking energy: -41.055 Base-Backbone interact. energy: -0.629 local terms energy: -91.491121 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: 5.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -526.795747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.795747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.795747 (E_RNA) where: Base-Base interactions energy: -366.510 where: short stacking energy: -154.113 Base-Backbone interact. energy: -0.295 local terms energy: -159.990712 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -35.283 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -46.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -514.537611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.537611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.537611 (E_RNA) where: Base-Base interactions energy: -356.379 where: short stacking energy: -169.400 Base-Backbone interact. energy: -0.413 local terms energy: -157.746107 where: bonds (distance) C4'-P energy: -24.423 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -492.192743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.192743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192743 (E_RNA) where: Base-Base interactions energy: -336.950 where: short stacking energy: -142.305 Base-Backbone interact. energy: -0.944 local terms energy: -154.298565 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -513.735653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.735653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.735653 (E_RNA) where: Base-Base interactions energy: -361.089 where: short stacking energy: -158.731 Base-Backbone interact. energy: -0.162 local terms energy: -152.484507 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -26.541 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -27.764 tors. eta vs tors. theta energy: -42.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -460.402938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.402938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.402938 (E_RNA) where: Base-Base interactions energy: -311.993 where: short stacking energy: -151.901 Base-Backbone interact. energy: -0.120 local terms energy: -148.290473 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -26.340 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -41.804 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -419.419574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.419574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.419574 (E_RNA) where: Base-Base interactions energy: -287.933 where: short stacking energy: -131.521 Base-Backbone interact. energy: -0.219 local terms energy: -131.267073 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -32.142 flat angles C4'-P-C4' energy: -23.973 flat angles P-C4'-P energy: -15.108 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -343.126514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.126514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.126514 (E_RNA) where: Base-Base interactions energy: -212.066 where: short stacking energy: -105.580 Base-Backbone interact. energy: -0.450 local terms energy: -130.610076 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -24.549 flat angles C4'-P-C4' energy: -30.640 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -23.003 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: 9 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -280.371880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.371880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.371880 (E_RNA) where: Base-Base interactions energy: -170.939 where: short stacking energy: -91.662 Base-Backbone interact. energy: 0.571 local terms energy: -110.004270 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -13.083 tors. eta vs tors. theta energy: -21.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -352.037178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.037178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.037178 (E_RNA) where: Base-Base interactions energy: -224.809 where: short stacking energy: -96.724 Base-Backbone interact. energy: 0.183 local terms energy: -127.410951 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -29.764 flat angles C4'-P-C4' energy: -23.991 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -22.315 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: 474 Temperature: 1.350000 Total energy: -141.782359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.782359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.782359 (E_RNA) where: Base-Base interactions energy: -50.783 where: short stacking energy: -50.486 Base-Backbone interact. energy: -0.503 local terms energy: -90.496740 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -24.582 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -0.522 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -538.607869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.607869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.607869 (E_RNA) where: Base-Base interactions energy: -384.885 where: short stacking energy: -153.002 Base-Backbone interact. energy: -1.066 local terms energy: -152.656907 where: bonds (distance) C4'-P energy: -33.722 bonds (distance) P-C4' energy: -26.466 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -17.379 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -507.796139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.796139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.796139 (E_RNA) where: Base-Base interactions energy: -355.620 where: short stacking energy: -151.977 Base-Backbone interact. energy: -0.544 local terms energy: -151.632172 where: bonds (distance) C4'-P energy: -20.119 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -43.415 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: 1 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -500.989316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.989316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.989316 (E_RNA) where: Base-Base interactions energy: -339.740 where: short stacking energy: -170.150 Base-Backbone interact. energy: -0.425 local terms energy: -160.823843 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -48.773 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -508.553407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.553407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.553407 (E_RNA) where: Base-Base interactions energy: -362.348 where: short stacking energy: -157.494 Base-Backbone interact. energy: -1.805 local terms energy: -144.399761 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -30.897 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -18.128 tors. eta vs tors. theta energy: -40.661 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: 7 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -442.716583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.716583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.716583 (E_RNA) where: Base-Base interactions energy: -299.323 where: short stacking energy: -136.207 Base-Backbone interact. energy: 0.113 local terms energy: -143.505846 where: bonds (distance) C4'-P energy: -26.810 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.030 tors. eta vs tors. theta energy: -37.615 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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -438.788734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.788734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.788734 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -143.402 Base-Backbone interact. energy: -0.927 local terms energy: -124.713771 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -21.356 flat angles C4'-P-C4' energy: -23.570 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -33.259 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: 5 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -354.583333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.583333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.583333 (E_RNA) where: Base-Base interactions energy: -226.981 where: short stacking energy: -114.931 Base-Backbone interact. energy: -0.070 local terms energy: -127.532762 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -22.257 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -34.639 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -350.879240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.879240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.879240 (E_RNA) where: Base-Base interactions energy: -237.418 where: short stacking energy: -114.881 Base-Backbone interact. energy: -0.288 local terms energy: -113.172907 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -26.039 flat angles P-C4'-P energy: -15.355 tors. eta vs tors. theta energy: -25.740 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -264.617488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.617488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.617488 (E_RNA) where: Base-Base interactions energy: -148.812 where: short stacking energy: -83.259 Base-Backbone interact. energy: -0.563 local terms energy: -115.242246 where: bonds (distance) C4'-P energy: -25.226 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -21.613 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: 10 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -155.927598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -155.927598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -155.927598 (E_RNA) where: Base-Base interactions energy: -71.033 where: short stacking energy: -30.017 Base-Backbone interact. energy: 0.189 local terms energy: -85.083026 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -26.639 flat angles C4'-P-C4' energy: -20.087 flat angles P-C4'-P energy: -17.685 tors. eta vs tors. theta energy: 6.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -539.758868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.758868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.758868 (E_RNA) where: Base-Base interactions energy: -375.195 where: short stacking energy: -154.539 Base-Backbone interact. energy: -1.242 local terms energy: -163.321395 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -34.571 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -45.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -509.901759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.901759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.901759 (E_RNA) where: Base-Base interactions energy: -353.491 where: short stacking energy: -150.609 Base-Backbone interact. energy: -0.338 local terms energy: -156.073280 where: bonds (distance) C4'-P energy: -28.535 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -45.672 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: 1 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -514.446616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.446616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.446616 (E_RNA) where: Base-Base interactions energy: -352.750 where: short stacking energy: -169.493 Base-Backbone interact. energy: -0.361 local terms energy: -161.335954 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -29.774 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -46.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -491.639425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.639425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.639425 (E_RNA) where: Base-Base interactions energy: -336.855 where: short stacking energy: -151.308 Base-Backbone interact. energy: 0.882 local terms energy: -155.666242 where: bonds (distance) C4'-P energy: -27.857 bonds (distance) P-C4' energy: -27.772 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -42.403 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -443.771748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.771748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.771748 (E_RNA) where: Base-Base interactions energy: -299.776 where: short stacking energy: -146.146 Base-Backbone interact. energy: -0.203 local terms energy: -143.792848 where: bonds (distance) C4'-P energy: -15.718 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -44.495 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -415.442331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.442331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.442331 (E_RNA) where: Base-Base interactions energy: -282.506 where: short stacking energy: -128.625 Base-Backbone interact. energy: -0.258 local terms energy: -132.678534 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -21.715 flat angles C4'-P-C4' energy: -30.131 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -370.296764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.296764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.296764 (E_RNA) where: Base-Base interactions energy: -237.653 where: short stacking energy: -109.404 Base-Backbone interact. energy: -0.458 local terms energy: -132.185557 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -20.740 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -30.683 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: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -338.069423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.069423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.069423 (E_RNA) where: Base-Base interactions energy: -211.944 where: short stacking energy: -112.571 Base-Backbone interact. energy: -1.189 local terms energy: -124.936715 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -28.387 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -21.929 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: 9 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -255.179567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.179567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.179567 (E_RNA) where: Base-Base interactions energy: -159.288 where: short stacking energy: -78.103 Base-Backbone interact. energy: -0.388 local terms energy: -95.502886 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -26.551 flat angles C4'-P-C4' energy: -24.416 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -12.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -164.721187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -164.721187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -164.721187 (E_RNA) where: Base-Base interactions energy: -66.032 where: short stacking energy: -53.466 Base-Backbone interact. energy: 0.554 local terms energy: -99.243416 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -23.733 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -1.498 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: 2 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -544.797941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.797941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.797941 (E_RNA) where: Base-Base interactions energy: -396.780 where: short stacking energy: -160.666 Base-Backbone interact. energy: -0.696 local terms energy: -147.322337 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -29.002 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -43.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -507.676130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.676130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.676130 (E_RNA) where: Base-Base interactions energy: -348.702 where: short stacking energy: -150.163 Base-Backbone interact. energy: -0.232 local terms energy: -158.742084 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -41.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -499.525559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.525559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.525559 (E_RNA) where: Base-Base interactions energy: -342.531 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.489 local terms energy: -156.505122 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -22.992 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: 4, replica: 7 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -461.506431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.506431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.506431 (E_RNA) where: Base-Base interactions energy: -308.885 where: short stacking energy: -146.248 Base-Backbone interact. energy: -0.108 local terms energy: -152.513629 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -26.158 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -21.776 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: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -486.527480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.527480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.527480 (E_RNA) where: Base-Base interactions energy: -337.867 where: short stacking energy: -147.227 Base-Backbone interact. energy: -0.315 local terms energy: -148.346118 where: bonds (distance) C4'-P energy: -26.584 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -33.427 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -43.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -424.218567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.218567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.218567 (E_RNA) where: Base-Base interactions energy: -292.219 where: short stacking energy: -142.257 Base-Backbone interact. energy: -0.075 local terms energy: -131.925370 where: bonds (distance) C4'-P energy: -28.987 bonds (distance) P-C4' energy: -20.616 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -13.916 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -379.965577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.965577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.965577 (E_RNA) where: Base-Base interactions energy: -255.277 where: short stacking energy: -127.542 Base-Backbone interact. energy: 0.885 local terms energy: -125.573509 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -21.220 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -14.647 tors. eta vs tors. theta energy: -33.792 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: 8, replica: 5 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -335.691369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.691369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.691369 (E_RNA) where: Base-Base interactions energy: -207.077 where: short stacking energy: -99.837 Base-Backbone interact. energy: -0.251 local terms energy: -128.363195 where: bonds (distance) C4'-P energy: -30.890 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -23.112 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -27.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -250.375591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.375591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.375591 (E_RNA) where: Base-Base interactions energy: -148.995 where: short stacking energy: -81.886 Base-Backbone interact. energy: 1.412 local terms energy: -102.792151 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -24.575 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -13.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -150.329174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.329174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.329174 (E_RNA) where: Base-Base interactions energy: -73.140 where: short stacking energy: -72.323 Base-Backbone interact. energy: -0.336 local terms energy: -76.853491 where: bonds (distance) C4'-P energy: -23.844 bonds (distance) P-C4' energy: -22.549 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -12.675 tors. eta vs tors. theta energy: 3.391 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -534.902058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.902058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.902058 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -156.902 Base-Backbone interact. energy: -1.469 local terms energy: -157.327669 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -35.270 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -15.752 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -504.652358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.652358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.652358 (E_RNA) where: Base-Base interactions energy: -342.769 where: short stacking energy: -157.748 Base-Backbone interact. energy: -0.137 local terms energy: -161.746425 where: bonds (distance) C4'-P energy: -31.080 bonds (distance) P-C4' energy: -30.214 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -41.521 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: 1 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -508.592872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.592872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.592872 (E_RNA) where: Base-Base interactions energy: -348.684 where: short stacking energy: -169.268 Base-Backbone interact. energy: -0.495 local terms energy: -159.413789 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.152 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -23.132 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: 7 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -481.142310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.142310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.142310 (E_RNA) where: Base-Base interactions energy: -310.130 where: short stacking energy: -162.537 Base-Backbone interact. energy: -0.106 local terms energy: -170.906712 where: bonds (distance) C4'-P energy: -32.495 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -486.592732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.592732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.592732 (E_RNA) where: Base-Base interactions energy: -341.032 where: short stacking energy: -145.408 Base-Backbone interact. energy: 0.692 local terms energy: -146.253266 where: bonds (distance) C4'-P energy: -25.463 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -42.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -423.840276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.840276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.840276 (E_RNA) where: Base-Base interactions energy: -299.893 where: short stacking energy: -138.209 Base-Backbone interact. energy: 5.776 local terms energy: -129.722635 where: bonds (distance) C4'-P energy: -23.520 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.065 tors. eta vs tors. theta energy: -29.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -336.016221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.016221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.016221 (E_RNA) where: Base-Base interactions energy: -208.328 where: short stacking energy: -120.941 Base-Backbone interact. energy: -0.078 local terms energy: -127.609963 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -32.870 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -12.654 tors. eta vs tors. theta energy: -31.623 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -357.741902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.741902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.741902 (E_RNA) where: Base-Base interactions energy: -216.670 where: short stacking energy: -109.075 Base-Backbone interact. energy: 1.003 local terms energy: -142.074662 where: bonds (distance) C4'-P energy: -31.696 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -19.311 tors. eta vs tors. theta energy: -33.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -249.868446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.868446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.868446 (E_RNA) where: Base-Base interactions energy: -154.415 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.044 local terms energy: -95.409948 where: bonds (distance) C4'-P energy: -17.079 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -22.390 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -12.743 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -143.570792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -143.570792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -143.570792 (E_RNA) where: Base-Base interactions energy: -57.681 where: short stacking energy: -55.780 Base-Backbone interact. energy: 0.206 local terms energy: -86.095862 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -19.182 flat angles C4'-P-C4' energy: -22.940 flat angles P-C4'-P energy: -11.670 tors. eta vs tors. theta energy: -1.240 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -527.312222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.312222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.312222 (E_RNA) where: Base-Base interactions energy: -368.897 where: short stacking energy: -161.711 Base-Backbone interact. energy: -0.787 local terms energy: -157.628008 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.878 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -498.944218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.944218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.944218 (E_RNA) where: Base-Base interactions energy: -338.040 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.264 local terms energy: -160.640718 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -33.049 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -510.214362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.214362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.214362 (E_RNA) where: Base-Base interactions energy: -346.741 where: short stacking energy: -173.806 Base-Backbone interact. energy: -0.028 local terms energy: -163.445709 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -33.411 flat angles P-C4'-P energy: -22.513 tors. eta vs tors. theta energy: -50.294 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: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -481.956791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.956791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.956791 (E_RNA) where: Base-Base interactions energy: -349.663 where: short stacking energy: -149.621 Base-Backbone interact. energy: -0.160 local terms energy: -132.133355 where: bonds (distance) C4'-P energy: -23.024 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -22.757 flat angles P-C4'-P energy: -17.076 tors. eta vs tors. theta energy: -44.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -458.848233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.848233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.848233 (E_RNA) where: Base-Base interactions energy: -309.101 where: short stacking energy: -164.509 Base-Backbone interact. energy: -0.003 local terms energy: -149.743834 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.067 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -431.282857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.282857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.282857 (E_RNA) where: Base-Base interactions energy: -286.659 where: short stacking energy: -143.750 Base-Backbone interact. energy: -0.144 local terms energy: -144.479447 where: bonds (distance) C4'-P energy: -31.590 bonds (distance) P-C4' energy: -25.159 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -15.241 tors. eta vs tors. theta energy: -43.463 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: 5 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -327.574362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.574362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.574362 (E_RNA) where: Base-Base interactions energy: -216.776 where: short stacking energy: -103.447 Base-Backbone interact. energy: -0.089 local terms energy: -110.709387 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -26.799 flat angles P-C4'-P energy: -14.933 tors. eta vs tors. theta energy: -22.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -352.054439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.054439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.054439 (E_RNA) where: Base-Base interactions energy: -227.742 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.396 local terms energy: -124.709274 where: bonds (distance) C4'-P energy: -19.279 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -29.853 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -24.192 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -251.962068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.962068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.962068 (E_RNA) where: Base-Base interactions energy: -142.785 where: short stacking energy: -73.780 Base-Backbone interact. energy: 0.262 local terms energy: -109.439030 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -22.857 flat angles P-C4'-P energy: -15.613 tors. eta vs tors. theta energy: -11.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -171.212086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -171.212086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -171.212086 (E_RNA) where: Base-Base interactions energy: -74.200 where: short stacking energy: -37.939 Base-Backbone interact. energy: -0.315 local terms energy: -96.696708 where: bonds (distance) C4'-P energy: -26.556 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -24.642 flat angles P-C4'-P energy: -9.708 tors. eta vs tors. theta energy: -7.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -531.639831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.639831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.639831 (E_RNA) where: Base-Base interactions energy: -372.473 where: short stacking energy: -161.880 Base-Backbone interact. energy: -1.077 local terms energy: -158.090101 where: bonds (distance) C4'-P energy: -30.910 bonds (distance) P-C4' energy: -24.850 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -23.240 tors. eta vs tors. theta energy: -46.661 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: 480 Temperature: 0.950000 Total energy: -498.673958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.673958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.673958 (E_RNA) where: Base-Base interactions energy: -341.905 where: short stacking energy: -157.202 Base-Backbone interact. energy: -0.297 local terms energy: -156.471100 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -22.353 tors. eta vs tors. theta energy: -43.695 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: 6 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -489.683739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.683739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.683739 (E_RNA) where: Base-Base interactions energy: -337.728 where: short stacking energy: -150.823 Base-Backbone interact. energy: -0.448 local terms energy: -151.507556 where: bonds (distance) C4'-P energy: -25.910 bonds (distance) P-C4' energy: -30.885 flat angles C4'-P-C4' energy: -31.835 flat angles P-C4'-P energy: -20.573 tors. eta vs tors. theta energy: -42.305 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: 480 Temperature: 1.050000 Total energy: -501.107658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.107658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.107658 (E_RNA) where: Base-Base interactions energy: -349.694 where: short stacking energy: -166.602 Base-Backbone interact. energy: -0.229 local terms energy: -151.185084 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -27.710 flat angles C4'-P-C4' energy: -33.984 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -41.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -451.311974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.311974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.311974 (E_RNA) where: Base-Base interactions energy: -304.396 where: short stacking energy: -146.202 Base-Backbone interact. energy: -0.111 local terms energy: -146.804815 where: bonds (distance) C4'-P energy: -21.910 bonds (distance) P-C4' energy: -27.716 flat angles C4'-P-C4' energy: -31.975 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -451.428966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.428966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.428966 (E_RNA) where: Base-Base interactions energy: -308.715 where: short stacking energy: -161.386 Base-Backbone interact. energy: -0.073 local terms energy: -142.640422 where: bonds (distance) C4'-P energy: -18.801 bonds (distance) P-C4' energy: -26.096 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.516 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: 7, replica: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -388.778699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.778699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.778699 (E_RNA) where: Base-Base interactions energy: -257.244 where: short stacking energy: -127.493 Base-Backbone interact. energy: -0.111 local terms energy: -131.423711 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -31.030 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: 5 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -318.439759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.439759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.439759 (E_RNA) where: Base-Base interactions energy: -211.820 where: short stacking energy: -117.544 Base-Backbone interact. energy: -0.727 local terms energy: -105.892317 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -17.529 flat angles C4'-P-C4' energy: -27.133 flat angles P-C4'-P energy: -14.285 tors. eta vs tors. theta energy: -25.229 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -196.413319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.413319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.413319 (E_RNA) where: Base-Base interactions energy: -121.417 where: short stacking energy: -64.280 Base-Backbone interact. energy: 4.211 local terms energy: -79.206704 where: bonds (distance) C4'-P energy: -15.955 bonds (distance) P-C4' energy: -27.461 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -10.972 tors. eta vs tors. theta energy: -6.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -233.525386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.525386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.525386 (E_RNA) where: Base-Base interactions energy: -137.424 where: short stacking energy: -75.585 Base-Backbone interact. energy: -2.022 local terms energy: -94.079042 where: bonds (distance) C4'-P energy: -16.843 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -17.263 flat angles P-C4'-P energy: -20.923 tors. eta vs tors. theta energy: -12.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -533.901011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.901011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.901011 (E_RNA) where: Base-Base interactions energy: -375.228 where: short stacking energy: -161.453 Base-Backbone interact. energy: -0.505 local terms energy: -158.167976 where: bonds (distance) C4'-P energy: -28.185 bonds (distance) P-C4' energy: -27.311 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.460 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -499.539761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.539761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.539761 (E_RNA) where: Base-Base interactions energy: -348.385 where: short stacking energy: -154.720 Base-Backbone interact. energy: -0.745 local terms energy: -150.410418 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -19.706 tors. eta vs tors. theta energy: -39.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -492.536907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.536907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.536907 (E_RNA) where: Base-Base interactions energy: -339.358 where: short stacking energy: -159.363 Base-Backbone interact. energy: -0.670 local terms energy: -152.509071 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -25.176 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -15.171 tors. eta vs tors. theta energy: -46.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -467.975532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.975532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.975532 (E_RNA) where: Base-Base interactions energy: -328.584 where: short stacking energy: -162.016 Base-Backbone interact. energy: -0.151 local terms energy: -139.240311 where: bonds (distance) C4'-P energy: -12.342 bonds (distance) P-C4' energy: -32.773 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -44.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -448.403541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.403541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.403541 (E_RNA) where: Base-Base interactions energy: -300.053 where: short stacking energy: -135.005 Base-Backbone interact. energy: -0.898 local terms energy: -147.452285 where: bonds (distance) C4'-P energy: -25.602 bonds (distance) P-C4' energy: -30.239 flat angles C4'-P-C4' energy: -30.745 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -435.814713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.814713 (E_RNA) where: Base-Base interactions energy: -298.352 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.304 local terms energy: -137.159429 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -24.262 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -19.700 tors. eta vs tors. theta energy: -39.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -362.064204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.064204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.064204 (E_RNA) where: Base-Base interactions energy: -238.083 where: short stacking energy: -110.135 Base-Backbone interact. energy: -0.255 local terms energy: -123.726056 where: bonds (distance) C4'-P energy: -30.427 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -18.886 tors. eta vs tors. theta energy: -21.627 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -333.542251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.542251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.542251 (E_RNA) where: Base-Base interactions energy: -207.633 where: short stacking energy: -109.974 Base-Backbone interact. energy: -0.551 local terms energy: -125.358891 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.411 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -27.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -192.456048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.456048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.456048 (E_RNA) where: Base-Base interactions energy: -117.172 where: short stacking energy: -55.484 Base-Backbone interact. energy: 2.349 local terms energy: -77.633084 where: bonds (distance) C4'-P energy: -18.672 bonds (distance) P-C4' energy: -29.935 flat angles C4'-P-C4' energy: -20.107 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: 0.371 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: 10, replica: 9 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -268.282363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.282363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.282363 (E_RNA) where: Base-Base interactions energy: -173.648 where: short stacking energy: -68.357 Base-Backbone interact. energy: -0.472 local terms energy: -94.162538 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -20.174 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -12.310 tors. eta vs tors. theta energy: -13.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -507.897421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.897421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.897421 (E_RNA) where: Base-Base interactions energy: -353.870 where: short stacking energy: -156.210 Base-Backbone interact. energy: -0.088 local terms energy: -153.939564 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -34.660 flat angles C4'-P-C4' energy: -30.481 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -43.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -525.297695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.297695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.297695 (E_RNA) where: Base-Base interactions energy: -366.515 where: short stacking energy: -160.362 Base-Backbone interact. energy: -1.579 local terms energy: -157.203133 where: bonds (distance) C4'-P energy: -30.115 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -43.291 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: 6 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -505.292814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.292814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.292814 (E_RNA) where: Base-Base interactions energy: -349.638 where: short stacking energy: -138.906 Base-Backbone interact. energy: -0.182 local terms energy: -155.471984 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -21.242 tors. eta vs tors. theta energy: -42.824 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -473.527407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.527407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.527407 (E_RNA) where: Base-Base interactions energy: -322.998 where: short stacking energy: -146.810 Base-Backbone interact. energy: 0.094 local terms energy: -150.623193 where: bonds (distance) C4'-P energy: -25.558 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.800 flat angles P-C4'-P energy: -19.701 tors. eta vs tors. theta energy: -43.472 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -466.807942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.807942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.807942 (E_RNA) where: Base-Base interactions energy: -308.799 where: short stacking energy: -137.829 Base-Backbone interact. energy: -0.041 local terms energy: -157.967419 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -29.604 flat angles C4'-P-C4' energy: -34.465 flat angles P-C4'-P energy: -26.066 tors. eta vs tors. theta energy: -41.327 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -428.327845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.327845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.327845 (E_RNA) where: Base-Base interactions energy: -285.076 where: short stacking energy: -128.554 Base-Backbone interact. energy: -0.213 local terms energy: -143.038270 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -29.509 flat angles C4'-P-C4' energy: -28.828 flat angles P-C4'-P energy: -19.654 tors. eta vs tors. theta energy: -36.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -354.632926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.632926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.632926 (E_RNA) where: Base-Base interactions energy: -223.614 where: short stacking energy: -112.091 Base-Backbone interact. energy: -0.181 local terms energy: -130.838659 where: bonds (distance) C4'-P energy: -31.197 bonds (distance) P-C4' energy: -26.447 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -13.411 tors. eta vs tors. theta energy: -28.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -374.103678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.103678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.103678 (E_RNA) where: Base-Base interactions energy: -251.542 where: short stacking energy: -97.619 Base-Backbone interact. energy: 0.578 local terms energy: -123.140167 where: bonds (distance) C4'-P energy: -28.448 bonds (distance) P-C4' energy: -32.518 flat angles C4'-P-C4' energy: -24.203 flat angles P-C4'-P energy: -16.951 tors. eta vs tors. theta energy: -21.019 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -269.975796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.975796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.975796 (E_RNA) where: Base-Base interactions energy: -168.799 where: short stacking energy: -72.293 Base-Backbone interact. energy: 2.548 local terms energy: -103.724716 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -25.363 flat angles C4'-P-C4' energy: -16.310 flat angles P-C4'-P energy: -19.887 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: 10, replica: 10 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -186.464130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.464130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.464130 (E_RNA) where: Base-Base interactions energy: -97.539 where: short stacking energy: -69.012 Base-Backbone interact. energy: 2.057 local terms energy: -90.982561 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -19.145 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -10.875 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -515.762257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.762257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.762257 (E_RNA) where: Base-Base interactions energy: -355.729 where: short stacking energy: -157.190 Base-Backbone interact. energy: -0.774 local terms energy: -159.259306 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -30.797 flat angles P-C4'-P energy: -27.788 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -517.012624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.012624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.012624 (E_RNA) where: Base-Base interactions energy: -357.297 where: short stacking energy: -156.363 Base-Backbone interact. energy: -0.587 local terms energy: -159.127933 where: bonds (distance) C4'-P energy: -34.645 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -31.685 flat angles P-C4'-P energy: -19.787 tors. eta vs tors. theta energy: -47.926 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: 483 Temperature: 1.000000 Total energy: -505.975620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.975620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.975620 (E_RNA) where: Base-Base interactions energy: -356.467 where: short stacking energy: -151.330 Base-Backbone interact. energy: -0.153 local terms energy: -149.356099 where: bonds (distance) C4'-P energy: -35.982 bonds (distance) P-C4' energy: -25.552 flat angles C4'-P-C4' energy: -31.241 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -43.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -486.414621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.414621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.414621 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -161.484 Base-Backbone interact. energy: 0.218 local terms energy: -151.908000 where: bonds (distance) C4'-P energy: -23.546 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -43.718 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -457.160178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.160178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.160178 (E_RNA) where: Base-Base interactions energy: -309.177 where: short stacking energy: -144.733 Base-Backbone interact. energy: -0.430 local terms energy: -147.553232 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -28.529 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -20.453 tors. eta vs tors. theta energy: -41.771 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -430.934563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.934563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.934563 (E_RNA) where: Base-Base interactions energy: -291.941 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.391 local terms energy: -138.602344 where: bonds (distance) C4'-P energy: -23.951 bonds (distance) P-C4' energy: -22.475 flat angles C4'-P-C4' energy: -36.960 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -29.855 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: 5 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -367.292339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.292339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.292339 (E_RNA) where: Base-Base interactions energy: -241.127 where: short stacking energy: -113.036 Base-Backbone interact. energy: -0.625 local terms energy: -125.541086 where: bonds (distance) C4'-P energy: -22.298 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -23.762 flat angles P-C4'-P energy: -15.918 tors. eta vs tors. theta energy: -33.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -350.611011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.611011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.611011 (E_RNA) where: Base-Base interactions energy: -227.533 where: short stacking energy: -112.318 Base-Backbone interact. energy: -1.184 local terms energy: -121.894069 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -32.412 flat angles C4'-P-C4' energy: -24.049 flat angles P-C4'-P energy: -15.745 tors. eta vs tors. theta energy: -30.890 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -267.261562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.261562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.261562 (E_RNA) where: Base-Base interactions energy: -175.494 where: short stacking energy: -75.083 Base-Backbone interact. energy: -0.793 local terms energy: -90.975172 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -21.184 flat angles P-C4'-P energy: -11.446 tors. eta vs tors. theta energy: -10.769 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: 10 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -185.094510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.094510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.094510 (E_RNA) where: Base-Base interactions energy: -86.047 where: short stacking energy: -55.080 Base-Backbone interact. energy: -0.622 local terms energy: -98.424947 where: bonds (distance) C4'-P energy: -26.678 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -9.004 tors. eta vs tors. theta energy: -8.940 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: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -517.173866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.173866 (E_RNA) where: Base-Base interactions energy: -350.764 where: short stacking energy: -154.967 Base-Backbone interact. energy: -1.924 local terms energy: -164.486059 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -32.289 flat angles C4'-P-C4' energy: -36.261 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -44.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -503.720599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.720599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.720599 (E_RNA) where: Base-Base interactions energy: -344.064 where: short stacking energy: -171.344 Base-Backbone interact. energy: -0.016 local terms energy: -159.640674 where: bonds (distance) C4'-P energy: -32.501 bonds (distance) P-C4' energy: -29.999 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -46.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -498.351735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.351735 (E_RNA) where: Base-Base interactions energy: -335.433 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.194 local terms energy: -162.725253 where: bonds (distance) C4'-P energy: -31.416 bonds (distance) P-C4' energy: -30.572 flat angles C4'-P-C4' energy: -31.811 flat angles P-C4'-P energy: -21.588 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: 4, replica: 2 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -508.767536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.767536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.767536 (E_RNA) where: Base-Base interactions energy: -355.288 where: short stacking energy: -146.804 Base-Backbone interact. energy: 1.140 local terms energy: -154.619942 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -27.674 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -41.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -464.658247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.658247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.658247 (E_RNA) where: Base-Base interactions energy: -324.367 where: short stacking energy: -163.227 Base-Backbone interact. energy: -0.627 local terms energy: -139.664128 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -18.184 tors. eta vs tors. theta energy: -46.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -436.492829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.492829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.492829 (E_RNA) where: Base-Base interactions energy: -301.837 where: short stacking energy: -127.949 Base-Backbone interact. energy: 0.516 local terms energy: -135.172339 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -13.848 tors. eta vs tors. theta energy: -35.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -358.090433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.090433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.090433 (E_RNA) where: Base-Base interactions energy: -246.188 where: short stacking energy: -114.537 Base-Backbone interact. energy: -0.812 local terms energy: -111.090797 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -23.554 flat angles P-C4'-P energy: -14.489 tors. eta vs tors. theta energy: -24.511 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -339.301758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.301758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.301758 (E_RNA) where: Base-Base interactions energy: -233.572 where: short stacking energy: -104.956 Base-Backbone interact. energy: -0.618 local terms energy: -105.111412 where: bonds (distance) C4'-P energy: -25.765 bonds (distance) P-C4' energy: -21.143 flat angles C4'-P-C4' energy: -20.357 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -20.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -262.130912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.130912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.130912 (E_RNA) where: Base-Base interactions energy: -171.550 where: short stacking energy: -80.999 Base-Backbone interact. energy: 0.676 local terms energy: -91.256331 where: bonds (distance) C4'-P energy: -26.459 bonds (distance) P-C4' energy: -19.595 flat angles C4'-P-C4' energy: -14.697 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -18.785 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: 10, replica: 10 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -151.176700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -151.176700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -151.176700 (E_RNA) where: Base-Base interactions energy: -56.249 where: short stacking energy: -46.711 Base-Backbone interact. energy: 1.102 local terms energy: -96.029533 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -1.388 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -517.456605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.456605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.456605 (E_RNA) where: Base-Base interactions energy: -356.199 where: short stacking energy: -168.818 Base-Backbone interact. energy: -0.223 local terms energy: -161.035057 where: bonds (distance) C4'-P energy: -25.194 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -35.361 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -46.685 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: 1 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -515.317780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.317780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.317780 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -180.462 Base-Backbone interact. energy: -0.478 local terms energy: -163.075889 where: bonds (distance) C4'-P energy: -27.889 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -24.412 tors. eta vs tors. theta energy: -47.902 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: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -499.220234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.220234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.220234 (E_RNA) where: Base-Base interactions energy: -330.735 where: short stacking energy: -161.055 Base-Backbone interact. energy: -0.020 local terms energy: -168.464878 where: bonds (distance) C4'-P energy: -30.376 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -51.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -498.385746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.385746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.385746 (E_RNA) where: Base-Base interactions energy: -354.442 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.508 local terms energy: -143.435697 where: bonds (distance) C4'-P energy: -21.095 bonds (distance) P-C4' energy: -28.187 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -42.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -435.442105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.442105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.442105 (E_RNA) where: Base-Base interactions energy: -294.301 where: short stacking energy: -133.868 Base-Backbone interact. energy: -0.779 local terms energy: -140.361510 where: bonds (distance) C4'-P energy: -17.981 bonds (distance) P-C4' energy: -30.066 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -21.312 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: 6, replica: 5 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -360.854044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.854044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.854044 (E_RNA) where: Base-Base interactions energy: -233.617 where: short stacking energy: -115.614 Base-Backbone interact. energy: -0.401 local terms energy: -126.836460 where: bonds (distance) C4'-P energy: -28.856 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -26.999 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: 485 Temperature: 1.200000 Total energy: -405.584126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.584126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.584126 (E_RNA) where: Base-Base interactions energy: -272.281 where: short stacking energy: -119.725 Base-Backbone interact. energy: -0.079 local terms energy: -133.223819 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -29.944 flat angles C4'-P-C4' energy: -31.555 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -28.584 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: 8, replica: 9 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -327.831958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.831958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.831958 (E_RNA) where: Base-Base interactions energy: -214.312 where: short stacking energy: -96.895 Base-Backbone interact. energy: -0.390 local terms energy: -113.129869 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -15.647 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: 8 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -347.771236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.771236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.771236 (E_RNA) where: Base-Base interactions energy: -234.111 where: short stacking energy: -98.851 Base-Backbone interact. energy: -0.028 local terms energy: -113.631809 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -26.400 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -19.673 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: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -175.431670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -175.431670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -175.431670 (E_RNA) where: Base-Base interactions energy: -79.261 where: short stacking energy: -43.338 Base-Backbone interact. energy: -0.678 local terms energy: -95.492428 where: bonds (distance) C4'-P energy: -27.862 bonds (distance) P-C4' energy: -31.626 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -7.102 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: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -512.421891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.421891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.421891 (E_RNA) where: Base-Base interactions energy: -350.004 where: short stacking energy: -159.171 Base-Backbone interact. energy: -0.107 local terms energy: -162.311051 where: bonds (distance) C4'-P energy: -21.193 bonds (distance) P-C4' energy: -33.071 flat angles C4'-P-C4' energy: -34.577 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.221 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: 1 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -508.757304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.757304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.757304 (E_RNA) where: Base-Base interactions energy: -348.740 where: short stacking energy: -162.658 Base-Backbone interact. energy: -1.031 local terms energy: -158.986188 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -29.673 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -46.099 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -514.033003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.033003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.033003 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -158.509 Base-Backbone interact. energy: -1.349 local terms energy: -155.593148 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -34.953 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -44.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -488.459023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.459023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.459023 (E_RNA) where: Base-Base interactions energy: -334.759 where: short stacking energy: -137.134 Base-Backbone interact. energy: -0.403 local terms energy: -153.296827 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -27.183 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -45.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -467.949786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.949786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.949786 (E_RNA) where: Base-Base interactions energy: -326.636 where: short stacking energy: -154.085 Base-Backbone interact. energy: 0.333 local terms energy: -141.646791 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.232 flat angles P-C4'-P energy: -15.535 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -370.227945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.227945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.227945 (E_RNA) where: Base-Base interactions energy: -233.243 where: short stacking energy: -112.763 Base-Backbone interact. energy: -1.404 local terms energy: -135.580694 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -25.635 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -23.035 tors. eta vs tors. theta energy: -33.309 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: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -404.367219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.367219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.367219 (E_RNA) where: Base-Base interactions energy: -274.872 where: short stacking energy: -115.509 Base-Backbone interact. energy: 0.675 local terms energy: -130.170994 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.720 flat angles P-C4'-P energy: -15.315 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -306.758557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.758557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.758557 (E_RNA) where: Base-Base interactions energy: -193.890 where: short stacking energy: -88.807 Base-Backbone interact. energy: -0.559 local terms energy: -112.309005 where: bonds (distance) C4'-P energy: -21.852 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.018 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -16.666 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -364.647299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.647299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.647299 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -104.173 Base-Backbone interact. energy: -0.208 local terms energy: -123.857258 where: bonds (distance) C4'-P energy: -21.789 bonds (distance) P-C4' energy: -27.522 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -19.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -141.984718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.984718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.984718 (E_RNA) where: Base-Base interactions energy: -69.532 where: short stacking energy: -58.366 Base-Backbone interact. energy: 4.162 local terms energy: -76.613940 where: bonds (distance) C4'-P energy: -21.624 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -9.784 tors. eta vs tors. theta energy: 0.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -507.876930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.876930 (E_RNA) where: Base-Base interactions energy: -341.458 where: short stacking energy: -164.448 Base-Backbone interact. energy: -0.609 local terms energy: -165.809285 where: bonds (distance) C4'-P energy: -35.390 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -34.656 flat angles P-C4'-P energy: -17.929 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -534.075854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.075854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.075854 (E_RNA) where: Base-Base interactions energy: -374.788 where: short stacking energy: -162.757 Base-Backbone interact. energy: -0.226 local terms energy: -159.062003 where: bonds (distance) C4'-P energy: -25.550 bonds (distance) P-C4' energy: -31.151 flat angles C4'-P-C4' energy: -36.370 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -43.695 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: 1 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -510.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.156137 (E_RNA) where: Base-Base interactions energy: -348.485 where: short stacking energy: -166.142 Base-Backbone interact. energy: -1.645 local terms energy: -160.025458 where: bonds (distance) C4'-P energy: -25.743 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -37.641 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -47.730 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: 4, replica: 3 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -483.951802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.951802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.951802 (E_RNA) where: Base-Base interactions energy: -337.202 where: short stacking energy: -153.308 Base-Backbone interact. energy: -1.063 local terms energy: -145.686988 where: bonds (distance) C4'-P energy: -30.223 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -25.865 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -434.284459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.284459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.284459 (E_RNA) where: Base-Base interactions energy: -292.257 where: short stacking energy: -136.353 Base-Backbone interact. energy: -0.236 local terms energy: -141.791525 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -30.055 flat angles C4'-P-C4' energy: -27.073 flat angles P-C4'-P energy: -17.531 tors. eta vs tors. theta energy: -40.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -411.199780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.199780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.199780 (E_RNA) where: Base-Base interactions energy: -272.225 where: short stacking energy: -122.396 Base-Backbone interact. energy: -0.605 local terms energy: -138.369238 where: bonds (distance) C4'-P energy: -24.021 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -30.134 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -29.261 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: 5 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -346.822744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.822744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.822744 (E_RNA) where: Base-Base interactions energy: -230.280 where: short stacking energy: -99.803 Base-Backbone interact. energy: 2.386 local terms energy: -118.929331 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -27.687 flat angles P-C4'-P energy: -18.672 tors. eta vs tors. theta energy: -23.609 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: 8 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -353.905111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.905111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.905111 (E_RNA) where: Base-Base interactions energy: -222.614 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.188 local terms energy: -131.102933 where: bonds (distance) C4'-P energy: -30.323 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -20.498 tors. eta vs tors. theta energy: -23.707 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -284.647122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.647122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.647122 (E_RNA) where: Base-Base interactions energy: -171.720 where: short stacking energy: -74.806 Base-Backbone interact. energy: -0.730 local terms energy: -112.197411 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -25.454 flat angles P-C4'-P energy: -15.881 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: 10, replica: 10 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -145.006268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.006268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.006268 (E_RNA) where: Base-Base interactions energy: -66.959 where: short stacking energy: -39.143 Base-Backbone interact. energy: -0.145 local terms energy: -77.902731 where: bonds (distance) C4'-P energy: -16.645 bonds (distance) P-C4' energy: -21.856 flat angles C4'-P-C4' energy: -23.754 flat angles P-C4'-P energy: -15.073 tors. eta vs tors. theta energy: -0.574 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -530.366483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.366483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.366483 (E_RNA) where: Base-Base interactions energy: -368.143 where: short stacking energy: -163.977 Base-Backbone interact. energy: -0.621 local terms energy: -161.602101 where: bonds (distance) C4'-P energy: -32.546 bonds (distance) P-C4' energy: -30.541 flat angles C4'-P-C4' energy: -32.444 flat angles P-C4'-P energy: -23.844 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -504.830061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.830061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.830061 (E_RNA) where: Base-Base interactions energy: -342.696 where: short stacking energy: -155.793 Base-Backbone interact. energy: -2.319 local terms energy: -159.814810 where: bonds (distance) C4'-P energy: -27.450 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.992 flat angles P-C4'-P energy: -21.457 tors. eta vs tors. theta energy: -43.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -495.540178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.540178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.540178 (E_RNA) where: Base-Base interactions energy: -338.923 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.293 local terms energy: -156.323847 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -26.399 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.091 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -490.910925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.910925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.910925 (E_RNA) where: Base-Base interactions energy: -328.896 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.806 local terms energy: -161.209367 where: bonds (distance) C4'-P energy: -35.853 bonds (distance) P-C4' energy: -26.504 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -448.005947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.005947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.005947 (E_RNA) where: Base-Base interactions energy: -312.769 where: short stacking energy: -148.577 Base-Backbone interact. energy: -0.663 local terms energy: -134.573993 where: bonds (distance) C4'-P energy: -31.118 bonds (distance) P-C4' energy: -19.518 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -15.254 tors. eta vs tors. theta energy: -42.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -406.109520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.109520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.109520 (E_RNA) where: Base-Base interactions energy: -281.590 where: short stacking energy: -118.343 Base-Backbone interact. energy: -1.586 local terms energy: -122.933202 where: bonds (distance) C4'-P energy: -23.450 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -26.993 flat angles P-C4'-P energy: -19.331 tors. eta vs tors. theta energy: -22.417 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -374.984091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.984091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.984091 (E_RNA) where: Base-Base interactions energy: -259.451 where: short stacking energy: -126.837 Base-Backbone interact. energy: -0.245 local terms energy: -115.288237 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.898 flat angles C4'-P-C4' energy: -25.851 flat angles P-C4'-P energy: -10.291 tors. eta vs tors. theta energy: -26.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -350.639462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.639462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.639462 (E_RNA) where: Base-Base interactions energy: -221.022 where: short stacking energy: -106.224 Base-Backbone interact. energy: -0.181 local terms energy: -129.436369 where: bonds (distance) C4'-P energy: -26.440 bonds (distance) P-C4' energy: -28.829 flat angles C4'-P-C4' energy: -24.850 flat angles P-C4'-P energy: -22.092 tors. eta vs tors. theta energy: -27.226 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: 9 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -270.985712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.985712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.985712 (E_RNA) where: Base-Base interactions energy: -173.925 where: short stacking energy: -67.190 Base-Backbone interact. energy: -0.437 local terms energy: -96.623309 where: bonds (distance) C4'-P energy: -27.153 bonds (distance) P-C4' energy: -28.765 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -6.570 tors. eta vs tors. theta energy: -7.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -147.276146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -147.276146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -147.276146 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -51.181 Base-Backbone interact. energy: -1.118 local terms energy: -88.119002 where: bonds (distance) C4'-P energy: -23.269 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -20.477 flat angles P-C4'-P energy: -11.953 tors. eta vs tors. theta energy: -2.471 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: 1, replica: 2 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -534.275107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.275107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.275107 (E_RNA) where: Base-Base interactions energy: -365.236 where: short stacking energy: -155.313 Base-Backbone interact. energy: -0.692 local terms energy: -168.347461 where: bonds (distance) C4'-P energy: -33.705 bonds (distance) P-C4' energy: -31.638 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -24.660 tors. eta vs tors. theta energy: -46.147 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: 2, replica: 6 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -515.380812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.380812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.380812 (E_RNA) where: Base-Base interactions energy: -360.332 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.448 local terms energy: -154.600939 where: bonds (distance) C4'-P energy: -26.965 bonds (distance) P-C4' energy: -31.793 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -18.470 tors. eta vs tors. theta energy: -43.749 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: 3 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -489.216622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.216622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216622 (E_RNA) where: Base-Base interactions energy: -331.591 where: short stacking energy: -143.365 Base-Backbone interact. energy: -0.475 local terms energy: -157.150233 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -33.695 flat angles P-C4'-P energy: -21.041 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: 1 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -483.997146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.997146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.997146 (E_RNA) where: Base-Base interactions energy: -329.087 where: short stacking energy: -156.456 Base-Backbone interact. energy: 6.776 local terms energy: -161.685725 where: bonds (distance) C4'-P energy: -22.722 bonds (distance) P-C4' energy: -32.203 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -23.162 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -451.210960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.210960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.210960 (E_RNA) where: Base-Base interactions energy: -313.936 where: short stacking energy: -143.128 Base-Backbone interact. energy: -0.021 local terms energy: -137.253408 where: bonds (distance) C4'-P energy: -16.561 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -39.665 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -413.562221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.562221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.562221 (E_RNA) where: Base-Base interactions energy: -280.793 where: short stacking energy: -132.407 Base-Backbone interact. energy: -0.162 local terms energy: -132.607334 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -25.452 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -14.131 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -372.501765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.501765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.501765 (E_RNA) where: Base-Base interactions energy: -239.170 where: short stacking energy: -119.173 Base-Backbone interact. energy: -0.026 local terms energy: -133.305759 where: bonds (distance) C4'-P energy: -21.762 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -23.547 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -33.051 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: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -349.068791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.068791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.068791 (E_RNA) where: Base-Base interactions energy: -233.952 where: short stacking energy: -113.219 Base-Backbone interact. energy: -0.444 local terms energy: -114.672012 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -10.934 tors. eta vs tors. theta energy: -25.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -243.398119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.398119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.398119 (E_RNA) where: Base-Base interactions energy: -144.977 where: short stacking energy: -78.281 Base-Backbone interact. energy: 0.664 local terms energy: -99.085531 where: bonds (distance) C4'-P energy: -18.643 bonds (distance) P-C4' energy: -22.769 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -16.228 tors. eta vs tors. theta energy: -11.702 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -200.762861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.762861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.762861 (E_RNA) where: Base-Base interactions energy: -94.813 where: short stacking energy: -53.377 Base-Backbone interact. energy: -0.287 local terms energy: -105.662856 where: bonds (distance) C4'-P energy: -23.842 bonds (distance) P-C4' energy: -24.085 flat angles C4'-P-C4' energy: -29.253 flat angles P-C4'-P energy: -16.170 tors. eta vs tors. theta energy: -12.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -543.697277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.697277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.697277 (E_RNA) where: Base-Base interactions energy: -383.741 where: short stacking energy: -153.129 Base-Backbone interact. energy: -1.157 local terms energy: -158.799616 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.543 flat angles P-C4'-P energy: -24.902 tors. eta vs tors. theta energy: -41.806 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: 6 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -505.631403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.631403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.631403 (E_RNA) where: Base-Base interactions energy: -346.581 where: short stacking energy: -144.065 Base-Backbone interact. energy: 1.835 local terms energy: -160.885479 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -35.170 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -38.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -486.323694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.323694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.323694 (E_RNA) where: Base-Base interactions energy: -334.316 where: short stacking energy: -163.258 Base-Backbone interact. energy: -0.627 local terms energy: -151.380544 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -34.413 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -43.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -487.209328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.209328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.209328 (E_RNA) where: Base-Base interactions energy: -331.592 where: short stacking energy: -156.328 Base-Backbone interact. energy: -0.137 local terms energy: -155.480568 where: bonds (distance) C4'-P energy: -27.013 bonds (distance) P-C4' energy: -30.863 flat angles C4'-P-C4' energy: -33.073 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -42.446 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: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -460.383718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.383718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.383718 (E_RNA) where: Base-Base interactions energy: -297.315 where: short stacking energy: -149.731 Base-Backbone interact. energy: -0.110 local terms energy: -162.958972 where: bonds (distance) C4'-P energy: -30.641 bonds (distance) P-C4' energy: -28.485 flat angles C4'-P-C4' energy: -32.156 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -46.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -416.535979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.535979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.535979 (E_RNA) where: Base-Base interactions energy: -287.417 where: short stacking energy: -140.575 Base-Backbone interact. energy: -0.619 local terms energy: -128.500715 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -330.892103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.892103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.892103 (E_RNA) where: Base-Base interactions energy: -216.445 where: short stacking energy: -97.285 Base-Backbone interact. energy: -0.501 local terms energy: -113.946119 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -16.942 flat angles P-C4'-P energy: -19.611 tors. eta vs tors. theta energy: -21.853 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: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -335.783669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.783669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.783669 (E_RNA) where: Base-Base interactions energy: -214.438 where: short stacking energy: -90.362 Base-Backbone interact. energy: -0.060 local terms energy: -121.286211 where: bonds (distance) C4'-P energy: -26.877 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -24.929 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -24.241 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: 9 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -227.302813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.302813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.302813 (E_RNA) where: Base-Base interactions energy: -128.838 where: short stacking energy: -64.188 Base-Backbone interact. energy: 1.121 local terms energy: -99.586210 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -27.990 flat angles C4'-P-C4' energy: -21.939 flat angles P-C4'-P energy: -19.431 tors. eta vs tors. theta energy: -5.799 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: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -177.176845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -177.176845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -177.176845 (E_RNA) where: Base-Base interactions energy: -90.567 where: short stacking energy: -55.950 Base-Backbone interact. energy: -0.686 local terms energy: -85.923401 where: bonds (distance) C4'-P energy: -22.045 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -26.188 flat angles P-C4'-P energy: -8.947 tors. eta vs tors. theta energy: 1.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -534.372492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.372492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.372492 (E_RNA) where: Base-Base interactions energy: -370.362 where: short stacking energy: -158.545 Base-Backbone interact. energy: -0.913 local terms energy: -163.097222 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -32.315 flat angles C4'-P-C4' energy: -28.586 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -46.704 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: 6 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -504.248877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.248877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.248877 (E_RNA) where: Base-Base interactions energy: -347.320 where: short stacking energy: -161.336 Base-Backbone interact. energy: -0.514 local terms energy: -156.414619 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -35.322 flat angles P-C4'-P energy: -21.155 tors. eta vs tors. theta energy: -43.387 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -502.598985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.598985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.598985 (E_RNA) where: Base-Base interactions energy: -356.459 where: short stacking energy: -159.280 Base-Backbone interact. energy: -0.444 local terms energy: -145.695992 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.970 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -45.722 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: 4, replica: 7 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -458.524339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.524339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.524339 (E_RNA) where: Base-Base interactions energy: -309.035 where: short stacking energy: -149.939 Base-Backbone interact. energy: -0.337 local terms energy: -149.152943 where: bonds (distance) C4'-P energy: -18.182 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -481.786411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.786411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.786411 (E_RNA) where: Base-Base interactions energy: -328.508 where: short stacking energy: -146.398 Base-Backbone interact. energy: -0.446 local terms energy: -152.831972 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -31.035 flat angles C4'-P-C4' energy: -30.316 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -42.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -411.957377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.957377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.957377 (E_RNA) where: Base-Base interactions energy: -285.024 where: short stacking energy: -135.495 Base-Backbone interact. energy: 1.075 local terms energy: -128.008488 where: bonds (distance) C4'-P energy: -23.637 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -29.790 flat angles P-C4'-P energy: -20.158 tors. eta vs tors. theta energy: -34.157 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: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -359.748654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.748654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.748654 (E_RNA) where: Base-Base interactions energy: -228.482 where: short stacking energy: -106.532 Base-Backbone interact. energy: -2.902 local terms energy: -128.364432 where: bonds (distance) C4'-P energy: -27.888 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.406 flat angles P-C4'-P energy: -18.817 tors. eta vs tors. theta energy: -27.808 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: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -350.420056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.420056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.420056 (E_RNA) where: Base-Base interactions energy: -227.180 where: short stacking energy: -111.630 Base-Backbone interact. energy: -0.648 local terms energy: -122.591870 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.356 tors. eta vs tors. theta energy: -28.991 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -227.640577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.640577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.640577 (E_RNA) where: Base-Base interactions energy: -137.573 where: short stacking energy: -65.842 Base-Backbone interact. energy: -0.715 local terms energy: -89.352952 where: bonds (distance) C4'-P energy: -18.002 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -20.047 flat angles P-C4'-P energy: -13.162 tors. eta vs tors. theta energy: -12.750 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -149.970742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -149.970742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -149.970742 (E_RNA) where: Base-Base interactions energy: -45.902 where: short stacking energy: -40.863 Base-Backbone interact. energy: -0.762 local terms energy: -103.306854 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -30.330 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -1.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -531.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.901316 (E_RNA) where: Base-Base interactions energy: -373.376 where: short stacking energy: -163.610 Base-Backbone interact. energy: -1.268 local terms energy: -157.256644 where: bonds (distance) C4'-P energy: -27.590 bonds (distance) P-C4' energy: -28.400 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -26.526 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: 2, replica: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -517.818934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.818934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.818934 (E_RNA) where: Base-Base interactions energy: -361.638 where: short stacking energy: -161.755 Base-Backbone interact. energy: -0.424 local terms energy: -155.757140 where: bonds (distance) C4'-P energy: -29.265 bonds (distance) P-C4' energy: -28.249 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -23.388 tors. eta vs tors. theta energy: -43.845 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -494.060740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.060740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.060740 (E_RNA) where: Base-Base interactions energy: -330.671 where: short stacking energy: -161.195 Base-Backbone interact. energy: -0.288 local terms energy: -163.101942 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -31.169 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -47.245 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -467.791224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.791224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.791224 (E_RNA) where: Base-Base interactions energy: -320.432 where: short stacking energy: -164.373 Base-Backbone interact. energy: 0.975 local terms energy: -148.334284 where: bonds (distance) C4'-P energy: -25.019 bonds (distance) P-C4' energy: -24.716 flat angles C4'-P-C4' energy: -31.598 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -44.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -437.833623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.833623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.833623 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -138.752 Base-Backbone interact. energy: -0.661 local terms energy: -136.508341 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -34.020 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: 492 Temperature: 1.150000 Total energy: -449.724207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.724207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.724207 (E_RNA) where: Base-Base interactions energy: -316.892 where: short stacking energy: -143.712 Base-Backbone interact. energy: -0.156 local terms energy: -132.676605 where: bonds (distance) C4'-P energy: -30.133 bonds (distance) P-C4' energy: -18.302 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -12.935 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: 7, replica: 5 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -367.627468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.627468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.627468 (E_RNA) where: Base-Base interactions energy: -240.617 where: short stacking energy: -122.428 Base-Backbone interact. energy: -0.474 local terms energy: -126.536368 where: bonds (distance) C4'-P energy: -24.018 bonds (distance) P-C4' energy: -29.281 flat angles C4'-P-C4' energy: -22.063 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -29.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -350.446009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.446009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.446009 (E_RNA) where: Base-Base interactions energy: -230.603 where: short stacking energy: -111.423 Base-Backbone interact. energy: 1.740 local terms energy: -121.582655 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -16.610 tors. eta vs tors. theta energy: -21.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -263.684861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.684861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.684861 (E_RNA) where: Base-Base interactions energy: -153.404 where: short stacking energy: -76.437 Base-Backbone interact. energy: -0.223 local terms energy: -110.058269 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -22.188 flat angles C4'-P-C4' energy: -21.877 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: -13.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -185.685291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.685291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.685291 (E_RNA) where: Base-Base interactions energy: -100.796 where: short stacking energy: -58.778 Base-Backbone interact. energy: -0.611 local terms energy: -84.278295 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -18.783 flat angles P-C4'-P energy: -12.511 tors. eta vs tors. theta energy: -6.125 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: 2 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -519.366888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.366888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.366888 (E_RNA) where: Base-Base interactions energy: -358.668 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.590 local terms energy: -160.109527 where: bonds (distance) C4'-P energy: -30.782 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -21.291 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: 2, replica: 1 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -497.533805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.533805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.533805 (E_RNA) where: Base-Base interactions energy: -345.878 where: short stacking energy: -160.953 Base-Backbone interact. energy: 0.357 local terms energy: -152.013367 where: bonds (distance) C4'-P energy: -32.553 bonds (distance) P-C4' energy: -23.721 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -43.075 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: 6 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -522.468188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.468188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.468188 (E_RNA) where: Base-Base interactions energy: -357.951 where: short stacking energy: -166.806 Base-Backbone interact. energy: -0.504 local terms energy: -164.012505 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -29.892 flat angles C4'-P-C4' energy: -34.454 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -43.954 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -431.860339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.860339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.860339 (E_RNA) where: Base-Base interactions energy: -292.186 where: short stacking energy: -134.078 Base-Backbone interact. energy: -0.103 local terms energy: -139.571407 where: bonds (distance) C4'-P energy: -25.205 bonds (distance) P-C4' energy: -30.559 flat angles C4'-P-C4' energy: -30.620 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -34.431 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: 7 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -468.103357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.103357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.103357 (E_RNA) where: Base-Base interactions energy: -302.834 where: short stacking energy: -154.355 Base-Backbone interact. energy: -0.225 local terms energy: -165.044891 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -30.697 flat angles C4'-P-C4' energy: -31.625 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -46.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -372.503641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.503641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.503641 (E_RNA) where: Base-Base interactions energy: -242.795 where: short stacking energy: -115.585 Base-Backbone interact. energy: -1.365 local terms energy: -128.343831 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -24.489 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -30.230 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: 3 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -443.674010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.674010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.674010 (E_RNA) where: Base-Base interactions energy: -304.594 where: short stacking energy: -137.338 Base-Backbone interact. energy: -0.218 local terms energy: -138.862565 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -15.607 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: 8, replica: 8 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -358.306696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.306696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.306696 (E_RNA) where: Base-Base interactions energy: -230.263 where: short stacking energy: -121.735 Base-Backbone interact. energy: -0.359 local terms energy: -127.684689 where: bonds (distance) C4'-P energy: -27.413 bonds (distance) P-C4' energy: -23.692 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -17.794 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: 9, replica: 9 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -263.644902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.644902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.644902 (E_RNA) where: Base-Base interactions energy: -158.701 where: short stacking energy: -80.218 Base-Backbone interact. energy: -0.601 local terms energy: -104.342418 where: bonds (distance) C4'-P energy: -20.577 bonds (distance) P-C4' energy: -24.397 flat angles C4'-P-C4' energy: -23.201 flat angles P-C4'-P energy: -17.493 tors. eta vs tors. theta energy: -18.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -141.153950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -141.153950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -141.153950 (E_RNA) where: Base-Base interactions energy: -63.086 where: short stacking energy: -49.236 Base-Backbone interact. energy: -0.112 local terms energy: -77.955933 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -17.727 flat angles C4'-P-C4' energy: -21.617 flat angles P-C4'-P energy: -10.693 tors. eta vs tors. theta energy: -8.088 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: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -530.098244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.098244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.098244 (E_RNA) where: Base-Base interactions energy: -372.777 where: short stacking energy: -160.057 Base-Backbone interact. energy: -0.454 local terms energy: -156.867313 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -514.646919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.646919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.646919 (E_RNA) where: Base-Base interactions energy: -349.937 where: short stacking energy: -173.141 Base-Backbone interact. energy: -1.619 local terms energy: -163.090614 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -29.880 flat angles C4'-P-C4' energy: -34.278 flat angles P-C4'-P energy: -24.568 tors. eta vs tors. theta energy: -47.672 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: 494 Temperature: 1.000000 Total energy: -463.057385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.057385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.057385 (E_RNA) where: Base-Base interactions energy: -306.820 where: short stacking energy: -153.950 Base-Backbone interact. energy: 1.518 local terms energy: -157.755614 where: bonds (distance) C4'-P energy: -27.837 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -43.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -486.574046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.574046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.574046 (E_RNA) where: Base-Base interactions energy: -338.101 where: short stacking energy: -142.702 Base-Backbone interact. energy: -1.824 local terms energy: -146.649600 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -447.665972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.665972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.665972 (E_RNA) where: Base-Base interactions energy: -304.021 where: short stacking energy: -139.064 Base-Backbone interact. energy: 0.392 local terms energy: -144.036335 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -27.962 flat angles C4'-P-C4' energy: -26.366 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -346.218065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.218065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.218065 (E_RNA) where: Base-Base interactions energy: -230.870 where: short stacking energy: -117.519 Base-Backbone interact. energy: -0.203 local terms energy: -115.144904 where: bonds (distance) C4'-P energy: -20.656 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -27.219 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -385.156044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.156044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.156044 (E_RNA) where: Base-Base interactions energy: -248.677 where: short stacking energy: -133.093 Base-Backbone interact. energy: -0.038 local terms energy: -136.440642 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -31.150 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -18.995 tors. eta vs tors. theta energy: -37.052 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: 8, replica: 3 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -452.778872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.778872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.778872 (E_RNA) where: Base-Base interactions energy: -320.014 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.918 local terms energy: -131.847431 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -26.866 flat angles C4'-P-C4' energy: -24.897 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -34.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -257.555676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.555676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.555676 (E_RNA) where: Base-Base interactions energy: -158.644 where: short stacking energy: -78.650 Base-Backbone interact. energy: -0.717 local terms energy: -98.195102 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -25.330 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -10.893 tors. eta vs tors. theta energy: -6.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -150.877413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.877413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.877413 (E_RNA) where: Base-Base interactions energy: -52.499 where: short stacking energy: -51.109 Base-Backbone interact. energy: 1.168 local terms energy: -99.546384 where: bonds (distance) C4'-P energy: -27.241 bonds (distance) P-C4' energy: -26.703 flat angles C4'-P-C4' energy: -30.197 flat angles P-C4'-P energy: -13.084 tors. eta vs tors. theta energy: -2.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -528.691449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.691449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.691449 (E_RNA) where: Base-Base interactions energy: -365.849 where: short stacking energy: -159.405 Base-Backbone interact. energy: -0.191 local terms energy: -162.651241 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -34.187 flat angles C4'-P-C4' energy: -32.987 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -46.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -512.648418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.648418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.648418 (E_RNA) where: Base-Base interactions energy: -343.283 where: short stacking energy: -165.315 Base-Backbone interact. energy: 0.341 local terms energy: -169.706449 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -25.131 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: 4 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -457.052067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.052067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.052067 (E_RNA) where: Base-Base interactions energy: -307.125 where: short stacking energy: -138.839 Base-Backbone interact. energy: 0.538 local terms energy: -150.464520 where: bonds (distance) C4'-P energy: -21.183 bonds (distance) P-C4' energy: -30.286 flat angles C4'-P-C4' energy: -35.477 flat angles P-C4'-P energy: -26.394 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -476.904787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.904787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.904787 (E_RNA) where: Base-Base interactions energy: -331.866 where: short stacking energy: -145.015 Base-Backbone interact. energy: -0.371 local terms energy: -144.667565 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -27.208 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -462.266958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.266958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.266958 (E_RNA) where: Base-Base interactions energy: -310.267 where: short stacking energy: -161.396 Base-Backbone interact. energy: -0.106 local terms energy: -151.894245 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -34.210 flat angles P-C4'-P energy: -21.234 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -357.434021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.434021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.434021 (E_RNA) where: Base-Base interactions energy: -224.175 where: short stacking energy: -119.320 Base-Backbone interact. energy: 0.011 local terms energy: -133.270068 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -25.216 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -31.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -356.479175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.479175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.479175 (E_RNA) where: Base-Base interactions energy: -244.217 where: short stacking energy: -109.893 Base-Backbone interact. energy: 2.699 local terms energy: -114.960845 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -20.695 tors. eta vs tors. theta energy: -21.128 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: 8, replica: 3 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -419.306680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.306680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.306680 (E_RNA) where: Base-Base interactions energy: -295.970 where: short stacking energy: -131.655 Base-Backbone interact. energy: 0.285 local terms energy: -123.620866 where: bonds (distance) C4'-P energy: -17.603 bonds (distance) P-C4' energy: -24.383 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -34.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -252.162280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.162280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.162280 (E_RNA) where: Base-Base interactions energy: -143.623 where: short stacking energy: -81.001 Base-Backbone interact. energy: 0.555 local terms energy: -109.094561 where: bonds (distance) C4'-P energy: -20.681 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -14.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -152.201077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -152.201077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -152.201077 (E_RNA) where: Base-Base interactions energy: -68.001 where: short stacking energy: -51.481 Base-Backbone interact. energy: -0.190 local terms energy: -84.010015 where: bonds (distance) C4'-P energy: -22.738 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -7.675 tors. eta vs tors. theta energy: -1.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -528.938583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.938583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.938583 (E_RNA) where: Base-Base interactions energy: -370.980 where: short stacking energy: -180.810 Base-Backbone interact. energy: -0.526 local terms energy: -157.432863 where: bonds (distance) C4'-P energy: -24.614 bonds (distance) P-C4' energy: -26.855 flat angles C4'-P-C4' energy: -32.503 flat angles P-C4'-P energy: -23.140 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: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -522.756673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.756673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.756673 (E_RNA) where: Base-Base interactions energy: -363.803 where: short stacking energy: -153.466 Base-Backbone interact. energy: -0.469 local terms energy: -158.484360 where: bonds (distance) C4'-P energy: -28.825 bonds (distance) P-C4' energy: -26.420 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -42.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -492.384717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.384717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.384717 (E_RNA) where: Base-Base interactions energy: -342.253 where: short stacking energy: -138.599 Base-Backbone interact. energy: -0.610 local terms energy: -149.521061 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -32.398 flat angles C4'-P-C4' energy: -36.224 flat angles P-C4'-P energy: -17.017 tors. eta vs tors. theta energy: -38.615 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: 4 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -461.417112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.417112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.417112 (E_RNA) where: Base-Base interactions energy: -317.052 where: short stacking energy: -142.227 Base-Backbone interact. energy: -1.312 local terms energy: -143.053562 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -33.119 flat angles P-C4'-P energy: -21.426 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: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -462.256263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.256263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.256263 (E_RNA) where: Base-Base interactions energy: -311.894 where: short stacking energy: -153.423 Base-Backbone interact. energy: -0.002 local terms energy: -150.360259 where: bonds (distance) C4'-P energy: -28.145 bonds (distance) P-C4' energy: -20.060 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -25.073 tors. eta vs tors. theta energy: -48.091 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: 8 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -358.223935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.223935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.223935 (E_RNA) where: Base-Base interactions energy: -227.393 where: short stacking energy: -107.725 Base-Backbone interact. energy: -0.066 local terms energy: -130.765388 where: bonds (distance) C4'-P energy: -19.950 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -27.389 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -34.089 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: 3 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -449.830929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.830929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.830929 (E_RNA) where: Base-Base interactions energy: -311.763 where: short stacking energy: -137.534 Base-Backbone interact. energy: -0.193 local terms energy: -137.875307 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -29.032 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -18.832 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: 5 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -361.328461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.328461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.328461 (E_RNA) where: Base-Base interactions energy: -232.893 where: short stacking energy: -103.361 Base-Backbone interact. energy: -0.739 local terms energy: -127.696000 where: bonds (distance) C4'-P energy: -24.560 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -31.134 flat angles P-C4'-P energy: -21.969 tors. eta vs tors. theta energy: -18.759 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -259.841241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.841241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.841241 (E_RNA) where: Base-Base interactions energy: -159.696 where: short stacking energy: -75.172 Base-Backbone interact. energy: -0.519 local terms energy: -99.626423 where: bonds (distance) C4'-P energy: -22.462 bonds (distance) P-C4' energy: -24.273 flat angles C4'-P-C4' energy: -20.108 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -15.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -150.572634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -150.572634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -150.572634 (E_RNA) where: Base-Base interactions energy: -67.326 where: short stacking energy: -52.170 Base-Backbone interact. energy: 0.856 local terms energy: -84.103148 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -26.336 flat angles C4'-P-C4' energy: -20.855 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: 1.654 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) out arg RESULTS//1/1-e5eb3464_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 1 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -511.447943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.447943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.447943 (E_RNA) where: Base-Base interactions energy: -345.065 where: short stacking energy: -163.501 Base-Backbone interact. energy: -0.125 local terms energy: -166.258272 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -30.921 flat angles C4'-P-C4' energy: -36.607 flat angles P-C4'-P energy: -25.919 tors. eta vs tors. theta energy: -46.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -527.687646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.687646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.687646 (E_RNA) where: Base-Base interactions energy: -362.839 where: short stacking energy: -157.869 Base-Backbone interact. energy: -0.886 local terms energy: -163.962684 where: bonds (distance) C4'-P energy: -33.352 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -45.506 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: 497 Temperature: 1.000000 Total energy: -496.271776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.271776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.271776 (E_RNA) where: Base-Base interactions energy: -337.333 where: short stacking energy: -144.187 Base-Backbone interact. energy: 0.892 local terms energy: -159.831122 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.669 flat angles P-C4'-P energy: -27.520 tors. eta vs tors. theta energy: -39.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -476.767393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.767393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.767393 (E_RNA) where: Base-Base interactions energy: -313.115 where: short stacking energy: -160.961 Base-Backbone interact. energy: -1.684 local terms energy: -161.968185 where: bonds (distance) C4'-P energy: -23.590 bonds (distance) P-C4' energy: -33.300 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.404 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: 5, replica: 4 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -422.250102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.250102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.250102 (E_RNA) where: Base-Base interactions energy: -289.516 where: short stacking energy: -130.252 Base-Backbone interact. energy: 0.462 local terms energy: -133.196427 where: bonds (distance) C4'-P energy: -20.847 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -451.932178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.932178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.932178 (E_RNA) where: Base-Base interactions energy: -311.391 where: short stacking energy: -141.433 Base-Backbone interact. energy: -0.182 local terms energy: -140.359499 where: bonds (distance) C4'-P energy: -26.886 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -17.260 tors. eta vs tors. theta energy: -41.890 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: 7, replica: 8 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -368.660380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.660380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.660380 (E_RNA) where: Base-Base interactions energy: -234.124 where: short stacking energy: -110.002 Base-Backbone interact. energy: -1.152 local terms energy: -133.385105 where: bonds (distance) C4'-P energy: -26.528 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -17.629 tors. eta vs tors. theta energy: -31.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -351.887320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.887320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.887320 (E_RNA) where: Base-Base interactions energy: -219.029 where: short stacking energy: -104.061 Base-Backbone interact. energy: -0.495 local terms energy: -132.363108 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -34.712 flat angles C4'-P-C4' energy: -24.942 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -25.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -286.280903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.280903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.280903 (E_RNA) where: Base-Base interactions energy: -184.727 where: short stacking energy: -88.260 Base-Backbone interact. energy: -0.169 local terms energy: -101.385797 where: bonds (distance) C4'-P energy: -20.682 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -21.918 flat angles P-C4'-P energy: -14.406 tors. eta vs tors. theta energy: -17.319 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: 10 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -139.995225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -139.995225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -139.995225 (E_RNA) where: Base-Base interactions energy: -58.039 where: short stacking energy: -42.832 Base-Backbone interact. energy: 0.023 local terms energy: -81.978747 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -5.490 tors. eta vs tors. theta energy: -6.080 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) DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -533.030455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.030455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.030455 (E_RNA) where: Base-Base interactions energy: -380.072 where: short stacking energy: -149.332 Base-Backbone interact. energy: -0.157 local terms energy: -152.801797 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -29.541 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -43.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -513.492498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.492498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.492498 (E_RNA) where: Base-Base interactions energy: -348.527 where: short stacking energy: -169.649 Base-Backbone interact. energy: -0.166 local terms energy: -164.799327 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.986 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -22.861 tors. eta vs tors. theta energy: -50.491 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: 7 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -483.497475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.497475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.497475 (E_RNA) where: Base-Base interactions energy: -325.085 where: short stacking energy: -159.588 Base-Backbone interact. energy: -0.649 local terms energy: -157.762762 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -22.213 tors. eta vs tors. theta energy: -48.546 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: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -478.552725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.552725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.552725 (E_RNA) where: Base-Base interactions energy: -327.984 where: short stacking energy: -143.458 Base-Backbone interact. energy: -0.407 local terms energy: -150.161755 where: bonds (distance) C4'-P energy: -23.710 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -28.329 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -44.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -475.215445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.215445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.215445 (E_RNA) where: Base-Base interactions energy: -329.731 where: short stacking energy: -140.340 Base-Backbone interact. energy: -0.450 local terms energy: -145.034998 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -40.306 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -427.680506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.680506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.680506 (E_RNA) where: Base-Base interactions energy: -288.480 where: short stacking energy: -118.078 Base-Backbone interact. energy: 0.799 local terms energy: -139.999723 where: bonds (distance) C4'-P energy: -23.650 bonds (distance) P-C4' energy: -30.823 flat angles C4'-P-C4' energy: -28.035 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -32.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -354.444577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.444577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.444577 (E_RNA) where: Base-Base interactions energy: -241.803 where: short stacking energy: -111.989 Base-Backbone interact. energy: -1.574 local terms energy: -111.068023 where: bonds (distance) C4'-P energy: -8.087 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -35.258 flat angles P-C4'-P energy: -16.554 tors. eta vs tors. theta energy: -24.428 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -344.511927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.511927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.511927 (E_RNA) where: Base-Base interactions energy: -228.120 where: short stacking energy: -107.760 Base-Backbone interact. energy: -0.164 local terms energy: -116.228433 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -29.967 flat angles C4'-P-C4' energy: -22.771 flat angles P-C4'-P energy: -13.974 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -262.640838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.640838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.640838 (E_RNA) where: Base-Base interactions energy: -155.656 where: short stacking energy: -80.570 Base-Backbone interact. energy: -0.768 local terms energy: -106.216876 where: bonds (distance) C4'-P energy: -18.703 bonds (distance) P-C4' energy: -22.798 flat angles C4'-P-C4' energy: -28.726 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -15.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -145.797435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -145.797435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -145.797435 (E_RNA) where: Base-Base interactions energy: -55.248 where: short stacking energy: -38.629 Base-Backbone interact. energy: 2.797 local terms energy: -93.345705 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -24.401 flat angles C4'-P-C4' energy: -24.554 flat angles P-C4'-P energy: -21.184 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)